Entering Link 1 = C:\G09W\l1.exe PID= 5892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1 210maleicanhydrideopt1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- maleic anhydride opt 1 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.07037 1.11326 -1.06367 O -0.63839 1.00704 -1.25633 C -0.21896 2.36914 -0.99611 C -1.35034 3.19503 -0.37371 C -2.45123 2.44825 -0.41388 H -1.27249 4.19078 0.01011 H -3.42343 2.73171 -0.06838 O 0.92842 2.81839 -1.25156 O -2.89743 0.22316 -1.39117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4488 estimate D2E/DX2 ! ! R2 R(1,5) 1.5328 estimate D2E/DX2 ! ! R3 R(1,9) 1.2584 estimate D2E/DX2 ! ! R4 R(2,3) 1.4488 estimate D2E/DX2 ! ! R5 R(3,4) 1.5328 estimate D2E/DX2 ! ! R6 R(3,8) 1.2584 estimate D2E/DX2 ! ! R7 R(4,5) 1.3309 estimate D2E/DX2 ! ! R8 R(4,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.4582 estimate D2E/DX2 ! ! A2 A(2,1,9) 124.2738 estimate D2E/DX2 ! ! A3 A(5,1,9) 124.2679 estimate D2E/DX2 ! ! A4 A(1,2,3) 101.1473 estimate D2E/DX2 ! ! A5 A(2,3,4) 111.4582 estimate D2E/DX2 ! ! A6 A(2,3,8) 124.2738 estimate D2E/DX2 ! ! A7 A(4,3,8) 124.2679 estimate D2E/DX2 ! ! A8 A(3,4,5) 107.2152 estimate D2E/DX2 ! ! A9 A(3,4,6) 126.3972 estimate D2E/DX2 ! ! A10 A(5,4,6) 126.3835 estimate D2E/DX2 ! ! A11 A(1,5,4) 107.2152 estimate D2E/DX2 ! ! A12 A(1,5,7) 126.3972 estimate D2E/DX2 ! ! A13 A(4,5,7) 126.3835 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -11.8171 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 168.0351 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 7.8256 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -172.8804 estimate D2E/DX2 ! ! D5 D(9,1,5,4) -172.0267 estimate D2E/DX2 ! ! D6 D(9,1,5,7) 7.2674 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 11.8171 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -168.0351 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -7.8256 estimate D2E/DX2 ! ! D10 D(2,3,4,6) 172.8804 estimate D2E/DX2 ! ! D11 D(8,3,4,5) 172.0267 estimate D2E/DX2 ! ! D12 D(8,3,4,6) -7.2674 estimate D2E/DX2 ! ! D13 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,4,5,7) -179.2941 estimate D2E/DX2 ! ! D15 D(6,4,5,1) 179.2941 estimate D2E/DX2 ! ! D16 D(6,4,5,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.070368 1.113258 -1.063670 2 8 0 -0.638391 1.007037 -1.256327 3 6 0 -0.218962 2.369140 -0.996113 4 6 0 -1.350336 3.195034 -0.373710 5 6 0 -2.451232 2.448252 -0.413881 6 1 0 -1.272489 4.190785 0.010112 7 1 0 -3.423433 2.731715 -0.068375 8 8 0 0.928423 2.818389 -1.251563 9 8 0 -2.897435 0.223159 -1.391167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448778 0.000000 3 C 2.238193 1.448778 0.000000 4 C 2.308307 2.464388 1.532805 0.000000 5 C 1.532805 2.464388 2.308307 1.330890 0.000000 6 H 3.355710 3.484566 2.332551 1.070000 2.146072 7 H 2.332551 3.484566 3.355710 2.146072 1.070000 8 O 3.454783 2.394979 1.258400 2.470876 3.501539 9 O 1.258400 2.394979 3.454783 3.501539 2.470876 6 7 8 9 6 H 0.000000 7 H 2.600309 0.000000 8 O 2.884320 4.510664 0.000000 9 O 4.510664 2.884320 4.625137 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081530 -0.162641 1.119097 2 8 0 0.578670 -0.936871 0.000000 3 6 0 0.081530 -0.162641 -1.119097 4 6 0 -0.447826 1.202450 -0.665445 5 6 0 -0.447826 1.202450 0.665445 6 1 0 -0.769141 2.001700 -1.300154 7 1 0 -0.769141 2.001700 1.300154 8 8 0 0.081530 -0.561634 -2.312569 9 8 0 0.081530 -0.561634 2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360298 1.7242743 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.8926021443 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=7.60D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.940299841210E-01 A.U. after 15 cycles Convg = 0.1958D-08 -V/T = 0.9960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.52664 -1.42769 -1.37527 -1.28921 -0.96817 Alpha occ. eigenvalues -- -0.85697 -0.83362 -0.69214 -0.65117 -0.64242 Alpha occ. eigenvalues -- -0.60767 -0.58016 -0.56632 -0.54659 -0.48329 Alpha occ. eigenvalues -- -0.44841 -0.44570 -0.44150 Alpha virt. eigenvalues -- -0.05721 0.01560 0.02556 0.02683 0.04972 Alpha virt. eigenvalues -- 0.08042 0.12438 0.12602 0.13904 0.15757 Alpha virt. eigenvalues -- 0.19559 0.19906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.701945 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.193107 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.701945 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152911 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809404 7 H 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 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809404 0.000000 0.000000 8 O 0.000000 6.239187 0.000000 9 O 0.000000 0.000000 6.239187 Mulliken atomic charges: 1 1 C 0.298055 2 O -0.193107 3 C 0.298055 4 C -0.152911 5 C -0.152911 6 H 0.190596 7 H 0.190596 8 O -0.239187 9 O -0.239187 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.298055 2 O -0.193107 3 C 0.298055 4 C 0.037685 5 C 0.037685 8 O -0.239187 9 O -0.239187 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2780 Y= 3.7911 Z= 0.0000 Tot= 4.0007 N-N= 1.748926021443D+02 E-N=-2.976708505936D+02 KE=-2.353655287280D+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 -0.053587635 -0.042073538 -0.005372602 2 8 -0.039480915 0.057718315 0.008997240 3 6 0.059070838 0.034347144 -0.001261728 4 6 0.022494157 -0.026807542 -0.016808790 5 6 0.017435986 -0.030238698 -0.016993361 6 1 0.011792581 0.013730283 0.002768625 7 1 -0.017229314 -0.005956413 0.001709625 8 8 -0.073001292 -0.049711303 0.010825745 9 8 0.072505593 0.048991752 0.016135248 ------------------------------------------------------------------- Cartesian Forces: Max 0.073001292 RMS 0.035398522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086505667 RMS 0.026248005 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-4.97796064D-02 EMin= 5.49489360D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.06465089 RMS(Int)= 0.00323408 Iteration 2 RMS(Cart)= 0.00351518 RMS(Int)= 0.00091466 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00091464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091464 ClnCor: largest displacement from symmetrization is 8.56D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R2 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R3 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 R4 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R5 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R6 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 R7 2.51502 0.02770 0.00000 0.04168 0.04125 2.55627 R8 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R9 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 A1 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A2 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A3 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A4 1.76535 0.03224 0.00000 0.08384 0.08475 1.85010 A5 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A6 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A7 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A8 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A9 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A10 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A11 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A12 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A13 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 D1 -0.20625 0.00219 0.00000 0.05038 0.05025 -0.15600 D2 2.93277 -0.00016 0.00000 0.01889 0.02153 2.95430 D3 0.13658 -0.00429 0.00000 -0.04005 -0.03854 0.09805 D4 -3.01733 -0.00213 0.00000 -0.02508 -0.02501 -3.04235 D5 -3.00243 -0.00185 0.00000 -0.00830 -0.00639 -3.00882 D6 0.12684 0.00031 0.00000 0.00667 0.00713 0.13397 D7 0.20625 -0.00219 0.00000 -0.05038 -0.05025 0.15600 D8 -2.93277 0.00016 0.00000 -0.01889 -0.02153 -2.95430 D9 -0.13658 0.00429 0.00000 0.04005 0.03854 -0.09805 D10 3.01733 0.00213 0.00000 0.02508 0.02501 3.04235 D11 3.00243 0.00185 0.00000 0.00830 0.00639 3.00882 D12 -0.12684 -0.00031 0.00000 -0.00667 -0.00713 -0.13397 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12927 -0.00196 0.00000 -0.01411 -0.01361 3.14031 D15 3.12927 0.00196 0.00000 0.01411 0.01361 -3.14031 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.086506 0.000450 NO RMS Force 0.026248 0.000300 NO Maximum Displacement 0.193088 0.001800 NO RMS Displacement 0.065136 0.001200 NO Predicted change in Energy=-2.708642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086701 1.137912 -1.048021 2 8 0 -0.702555 1.101638 -1.256559 3 6 0 -0.236611 2.392901 -0.980512 4 6 0 -1.339618 3.198987 -0.379341 5 6 0 -2.458570 2.439958 -0.420171 6 1 0 -1.208955 4.206309 0.005749 7 1 0 -3.461037 2.678633 -0.076429 8 8 0 0.895081 2.721866 -1.257374 9 8 0 -2.795257 0.218564 -1.392033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400238 0.000000 3 C 2.236602 1.400238 0.000000 4 C 2.292007 2.360981 1.492583 0.000000 5 C 1.492583 2.360981 2.292007 1.352718 0.000000 6 H 3.360942 3.389520 2.281800 1.086308 2.205208 7 H 2.281800 3.389520 3.360942 2.205208 1.086308 8 O 3.382863 2.275429 1.210619 2.447952 3.468048 9 O 1.210619 2.275429 3.382863 3.468048 2.447952 6 7 8 9 6 H 0.000000 7 H 2.722576 0.000000 8 O 2.868104 4.513564 0.000000 9 O 4.513564 2.868104 4.461306 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057533 -0.141949 1.118301 2 8 0 0.397947 -0.912784 0.000000 3 6 0 0.057533 -0.141949 -1.118301 4 6 0 -0.311440 1.235131 -0.676359 5 6 0 -0.311440 1.235131 0.676359 6 1 0 -0.528613 2.049854 -1.361288 7 1 0 -0.528613 2.049854 1.361288 8 8 0 0.057533 -0.619726 -2.230653 9 8 0 0.057533 -0.619726 2.230653 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5968398 2.4698047 1.8062523 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3739108217 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=2.52D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.117599020058 A.U. after 13 cycles Convg = 0.8276D-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 -0.015280662 0.006597600 0.007810329 2 8 0.003741997 -0.005044671 -0.008769530 3 6 -0.000883909 0.016363485 0.008335662 4 6 -0.014924711 -0.004264698 0.002440169 5 6 0.009336494 0.012192633 0.003325453 6 1 0.003102247 0.002417374 -0.000159521 7 1 -0.003379182 -0.001979235 -0.000396026 8 8 0.017418862 -0.007527986 -0.005991316 9 8 0.000868864 -0.018754502 -0.006595221 ------------------------------------------------------------------- Cartesian Forces: Max 0.018754502 RMS 0.008838349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016660869 RMS 0.006828873 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-02 DEPred=-2.71D-02 R= 8.70D-01 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5189D-01 Trust test= 8.70D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00537 0.00806 0.01397 0.01578 Eigenvalues --- 0.02157 0.15783 0.16000 0.21105 0.22681 Eigenvalues --- 0.24753 0.24984 0.28248 0.30337 0.37112 Eigenvalues --- 0.37230 0.37468 0.42165 0.56786 0.80209 Eigenvalues --- 1.01211 RFO step: Lambda=-7.05939292D-03 EMin= 5.18465372D-03 Quartic linear search produced a step of 0.01831. Iteration 1 RMS(Cart)= 0.05580319 RMS(Int)= 0.00354095 Iteration 2 RMS(Cart)= 0.00450699 RMS(Int)= 0.00104183 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00104172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104172 ClnCor: largest displacement from symmetrization is 6.78D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R2 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R3 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 R4 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R5 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R6 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 R7 2.55627 0.00183 0.00076 0.00582 0.00694 2.56321 R8 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R9 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 A1 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A2 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A3 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A4 1.85010 0.00605 0.00155 0.04100 0.03897 1.88907 A5 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A6 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A7 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A8 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A9 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A10 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A11 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A12 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A13 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 D1 -0.15600 0.00197 0.00092 0.13058 0.13206 -0.02394 D2 2.95430 0.00220 0.00039 0.13047 0.13207 3.08637 D3 0.09805 -0.00155 -0.00071 -0.08397 -0.08331 0.01474 D4 -3.04235 -0.00091 -0.00046 -0.06633 -0.06638 -3.10872 D5 -3.00882 -0.00109 -0.00012 -0.08076 -0.07989 -3.08870 D6 0.13397 -0.00045 0.00013 -0.06312 -0.06296 0.07102 D7 0.15600 -0.00197 -0.00092 -0.13058 -0.13206 0.02394 D8 -2.95430 -0.00220 -0.00039 -0.13047 -0.13207 -3.08637 D9 -0.09805 0.00155 0.00071 0.08397 0.08331 -0.01474 D10 3.04235 0.00091 0.00046 0.06633 0.06638 3.10872 D11 3.00882 0.00109 0.00012 0.08076 0.07989 3.08870 D12 -0.13397 0.00045 -0.00013 0.06312 0.06296 -0.07102 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14031 -0.00069 -0.00025 -0.01895 -0.01880 3.12151 D15 -3.14031 0.00069 0.00025 0.01895 0.01880 -3.12151 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016661 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.177331 0.001800 NO RMS Displacement 0.056279 0.001200 NO Predicted change in Energy=-4.080621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112296 1.138817 -1.049232 2 8 0 -0.739329 1.160898 -1.350399 3 6 0 -0.227960 2.417036 -0.980473 4 6 0 -1.350770 3.218734 -0.379967 5 6 0 -2.472760 2.457644 -0.420908 6 1 0 -1.197813 4.225023 0.014522 7 1 0 -3.482952 2.674923 -0.068862 8 8 0 0.940732 2.653995 -1.217332 9 8 0 -2.751074 0.149698 -1.352045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405784 0.000000 3 C 2.278002 1.405784 0.000000 4 C 2.313848 2.355905 1.504669 0.000000 5 C 1.504669 2.355905 2.313848 1.356391 0.000000 6 H 3.390062 3.385570 2.280230 1.091620 2.222323 7 H 2.280230 3.385570 3.390062 2.222323 1.091620 8 O 3.412477 2.251588 1.215768 2.504214 3.510665 9 O 1.215768 2.251588 3.412477 3.510665 2.504214 6 7 8 9 6 H 0.000000 7 H 2.762539 0.000000 8 O 2.925571 4.570383 0.000000 9 O 4.570383 2.925571 4.463080 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022547 -0.131179 1.139001 2 8 0 0.113905 -0.950055 0.000000 3 6 0 0.022547 -0.131179 -1.139001 4 6 0 -0.102184 1.295751 -0.678196 5 6 0 -0.102184 1.295751 0.678196 6 1 0 -0.158178 2.128929 -1.381270 7 1 0 -0.158178 2.128929 1.381270 8 8 0 0.022547 -0.664517 -2.231540 9 8 0 0.022547 -0.664517 2.231540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4165276 2.4607206 1.7793275 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8608585488 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.87D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121340471341 A.U. after 14 cycles Convg = 0.2837D-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 -0.004376281 0.010599545 0.002047872 2 8 0.003537808 -0.005081807 -0.002483382 3 6 -0.008329182 0.007918136 0.001903632 4 6 -0.006153977 -0.009233607 0.000052692 5 6 0.010836483 0.002291692 0.000672669 6 1 0.000123306 -0.001029180 -0.001429280 7 1 0.000981317 -0.000447157 -0.001397971 8 8 0.000998166 -0.002978287 0.000291630 9 8 0.002382359 -0.002039335 0.000342139 ------------------------------------------------------------------- Cartesian Forces: Max 0.010836483 RMS 0.004667877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011433896 RMS 0.002688211 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-03 DEPred=-4.08D-03 R= 9.17D-01 SS= 1.41D+00 RLast= 3.70D-01 DXNew= 8.4853D-01 1.1087D+00 Trust test= 9.17D-01 RLast= 3.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00513 0.00919 0.01411 0.01684 Eigenvalues --- 0.02200 0.13879 0.15994 0.17746 0.22720 Eigenvalues --- 0.24981 0.25838 0.28318 0.32903 0.37230 Eigenvalues --- 0.37549 0.37592 0.42224 0.61850 0.80209 Eigenvalues --- 1.01116 RFO step: Lambda=-1.80915001D-03 EMin= 4.51484570D-03 Quartic linear search produced a step of 0.07584. Iteration 1 RMS(Cart)= 0.04577948 RMS(Int)= 0.00452113 Iteration 2 RMS(Cart)= 0.00358059 RMS(Int)= 0.00250489 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00250487 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00250487 ClnCor: largest displacement from symmetrization is 5.94D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R2 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R3 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 R4 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R5 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R6 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 R7 2.56321 -0.01143 0.00053 -0.01849 -0.01833 2.54487 R8 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R9 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 A1 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A2 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A3 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A4 1.88907 -0.00550 0.00296 -0.01155 -0.00569 1.88338 A5 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A6 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A7 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A8 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A9 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A10 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A11 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A12 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A13 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 D1 -0.02394 -0.00045 0.01002 -0.05137 -0.03934 -0.06328 D2 3.08637 0.00068 0.01002 0.11361 0.11910 -3.07771 D3 0.01474 0.00034 -0.00632 0.03175 0.02440 0.03914 D4 -3.10872 0.00003 -0.00503 0.01465 0.00956 -3.09916 D5 -3.08870 -0.00087 -0.00606 -0.16801 -0.17597 3.01851 D6 0.07102 -0.00118 -0.00477 -0.18511 -0.19081 -0.11979 D7 0.02394 0.00045 -0.01002 0.05137 0.03934 0.06328 D8 -3.08637 -0.00068 -0.01002 -0.11361 -0.11910 3.07771 D9 -0.01474 -0.00034 0.00632 -0.03175 -0.02440 -0.03914 D10 3.10872 -0.00003 0.00503 -0.01465 -0.00956 3.09916 D11 3.08870 0.00087 0.00606 0.16801 0.17597 -3.01851 D12 -0.07102 0.00118 0.00477 0.18511 0.19081 0.11979 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.12151 0.00033 -0.00143 0.01868 0.01639 3.13789 D15 -3.12151 -0.00033 0.00143 -0.01868 -0.01639 -3.13789 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011434 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.117088 0.001800 NO RMS Displacement 0.046211 0.001200 NO Predicted change in Energy=-1.057214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.129249 1.170879 -1.093784 2 8 0 -0.756273 1.188204 -1.393652 3 6 0 -0.249251 2.446156 -1.025184 4 6 0 -1.356995 3.219449 -0.383380 5 6 0 -2.470960 2.463803 -0.424028 6 1 0 -1.190769 4.218675 0.022787 7 1 0 -3.480068 2.665754 -0.060748 8 8 0 0.948478 2.602475 -1.156619 9 8 0 -2.709135 0.121372 -1.290085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405448 0.000000 3 C 2.272759 1.405448 0.000000 4 C 2.301672 2.346800 1.495657 0.000000 5 C 1.495657 2.346800 2.301672 1.346689 0.000000 6 H 3.378837 3.373254 2.264183 1.091355 2.217681 7 H 2.264183 3.373254 3.378837 2.217681 1.091355 8 O 3.394970 2.227672 1.215016 2.508737 3.499782 9 O 1.215016 2.227672 3.394970 3.499782 2.508737 6 7 8 9 6 H 0.000000 7 H 2.767568 0.000000 8 O 2.929076 4.562560 0.000000 9 O 4.562560 2.929076 4.421743 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063775 -0.111034 1.136380 2 8 0 -0.165200 -0.931789 0.000000 3 6 0 -0.063775 -0.111034 -1.136380 4 6 0 0.199601 1.286543 -0.673345 5 6 0 0.199601 1.286543 0.673345 6 1 0 0.356036 2.100091 -1.383784 7 1 0 0.356036 2.100091 1.383784 8 8 0 -0.063775 -0.678248 -2.210872 9 8 0 -0.063775 -0.678248 2.210872 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3803865 2.4992773 1.7972533 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2498363249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 16 Cut=1.00D-07 Err=1.68D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.120161206084 A.U. after 14 cycles Convg = 0.3200D-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 0.004053171 -0.004021764 0.013114400 2 8 0.001457796 -0.001579219 -0.010593399 3 6 0.001584994 -0.005696025 0.013024337 4 6 0.000730347 0.006442522 -0.003202940 5 6 -0.006089731 0.001816195 -0.003451803 6 1 -0.000489124 -0.000511647 0.000332258 7 1 0.000638600 0.000253333 0.000373409 8 8 0.003753473 0.004834123 -0.004626757 9 8 -0.005639525 -0.001537518 -0.004969505 ------------------------------------------------------------------- Cartesian Forces: Max 0.013114400 RMS 0.005268943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005473385 RMS 0.002726502 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.18D-03 DEPred=-1.06D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.16D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.69764. Iteration 1 RMS(Cart)= 0.03218849 RMS(Int)= 0.00202285 Iteration 2 RMS(Cart)= 0.00170784 RMS(Int)= 0.00052902 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00052900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052900 ClnCor: largest displacement from symmetrization is 1.22D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R2 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R3 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 R4 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R5 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R6 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 R7 2.54487 0.00312 0.01279 0.00000 0.01287 2.55775 R8 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R9 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 A1 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A2 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A3 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A4 1.88338 -0.00154 0.00397 0.00000 0.00329 1.88667 A5 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A6 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A7 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A8 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A9 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A10 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A11 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A12 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A13 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 D1 -0.06328 0.00403 0.02745 0.00000 0.02709 -0.03619 D2 -3.07771 -0.00090 -0.08309 0.00000 -0.08216 3.12332 D3 0.03914 -0.00244 -0.01703 0.00000 -0.01682 0.02233 D4 -3.09916 -0.00282 -0.00667 0.00000 -0.00670 -3.10585 D5 3.01851 0.00435 0.12276 0.00000 0.12325 -3.14143 D6 -0.11979 0.00397 0.13312 0.00000 0.13337 0.01358 D7 0.06328 -0.00403 -0.02745 0.00000 -0.02709 0.03619 D8 3.07771 0.00090 0.08309 0.00000 0.08216 -3.12332 D9 -0.03914 0.00244 0.01703 0.00000 0.01682 -0.02233 D10 3.09916 0.00282 0.00667 0.00000 0.00670 3.10585 D11 -3.01851 -0.00435 -0.12276 0.00000 -0.12325 3.14143 D12 0.11979 -0.00397 -0.13312 0.00000 -0.13337 -0.01358 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13789 0.00043 -0.01143 0.00000 -0.01123 3.12666 D15 -3.13789 -0.00043 0.01143 0.00000 0.01123 -3.12666 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005473 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.081134 0.001800 NO RMS Displacement 0.032224 0.001200 NO Predicted change in Energy=-2.690873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117156 1.148686 -1.063020 2 8 0 -0.744220 1.168832 -1.363830 3 6 0 -0.234642 2.425670 -0.994328 4 6 0 -1.352716 3.219078 -0.380903 5 6 0 -2.472315 2.459610 -0.421757 6 1 0 -1.195622 4.223259 0.017093 7 1 0 -3.482251 2.672148 -0.066345 8 8 0 0.944419 2.639291 -1.198586 9 8 0 -2.739719 0.140195 -1.333019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405647 0.000000 3 C 2.275800 1.405647 0.000000 4 C 2.310016 2.353704 1.501958 0.000000 5 C 1.501958 2.353704 2.310016 1.353501 0.000000 6 H 3.386572 3.382342 2.275474 1.091540 2.221035 7 H 2.275474 3.382342 3.386572 2.221035 1.091540 8 O 3.407861 2.245230 1.215540 2.506310 3.508536 9 O 1.215540 2.245230 3.407861 3.508536 2.506310 6 7 8 9 6 H 0.000000 7 H 2.764341 0.000000 8 O 2.926876 4.569295 0.000000 9 O 4.569295 2.926876 4.453810 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005191 -0.128797 1.137900 2 8 0 0.024864 -0.953494 0.000000 3 6 0 -0.005191 -0.128797 -1.137900 4 6 0 -0.005571 1.300615 -0.676750 5 6 0 -0.005571 1.300615 0.676750 6 1 0 0.006642 2.133497 -1.382170 7 1 0 0.006642 2.133497 1.382170 8 8 0 -0.005191 -0.668804 -2.226905 9 8 0 -0.005191 -0.668804 2.226905 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4091718 2.4704547 1.7832631 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9624380698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=1.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121614554926 A.U. after 13 cycles Convg = 0.8877D-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 -0.002147284 0.005865461 0.005546972 2 8 0.002791456 -0.003859161 -0.004758455 3 6 -0.004930631 0.003977408 0.005445409 4 6 -0.004099211 -0.004700625 -0.001118344 5 6 0.005929881 0.002102504 -0.000752386 6 1 -0.000063102 -0.000882280 -0.000899729 7 1 0.000887195 -0.000237656 -0.000865053 8 8 0.001401882 -0.000735295 -0.001277823 9 8 0.000229813 -0.001530355 -0.001320591 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929881 RMS 0.003201021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007115295 RMS 0.001754776 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00705 0.01410 0.01656 0.02205 Eigenvalues --- 0.03081 0.13620 0.15997 0.17670 0.22718 Eigenvalues --- 0.24777 0.24994 0.28316 0.29819 0.37230 Eigenvalues --- 0.37241 0.37585 0.42781 0.55571 0.80209 Eigenvalues --- 0.99734 RFO step: Lambda=-9.82889446D-04 EMin= 5.07027506D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.02271174 RMS(Int)= 0.00105136 Iteration 2 RMS(Cart)= 0.00089732 RMS(Int)= 0.00040239 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00040239 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R2 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R3 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 R4 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R5 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R6 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 R7 2.55775 -0.00712 0.00000 -0.02648 -0.02629 2.53145 R8 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R9 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 A1 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A2 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A3 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A4 1.88667 -0.00420 0.00000 -0.02134 -0.02257 1.86410 A5 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A6 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A7 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A8 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A9 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A10 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A11 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A12 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A13 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 D1 -0.03619 0.00099 0.00001 0.08668 0.08606 0.04986 D2 3.12332 0.00001 -0.00002 0.03820 0.03849 -3.12138 D3 0.02233 -0.00054 0.00000 -0.05310 -0.05358 -0.03125 D4 -3.10585 -0.00082 0.00000 -0.08350 -0.08373 3.09360 D5 -3.14143 0.00062 0.00002 0.00623 0.00625 -3.13518 D6 0.01358 0.00034 0.00003 -0.02417 -0.02390 -0.01033 D7 0.03619 -0.00099 -0.00001 -0.08668 -0.08606 -0.04986 D8 -3.12332 -0.00001 0.00002 -0.03820 -0.03849 3.12138 D9 -0.02233 0.00054 0.00000 0.05310 0.05358 0.03125 D10 3.10585 0.00082 0.00000 0.08350 0.08373 -3.09360 D11 3.14143 -0.00062 -0.00002 -0.00623 -0.00625 3.13518 D12 -0.01358 -0.00034 -0.00003 0.02417 0.02390 0.01033 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.12666 0.00032 0.00000 0.03371 0.03372 -3.12280 D15 -3.12666 -0.00032 0.00000 -0.03371 -0.03372 3.12280 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.092657 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy=-5.169750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113120 1.155167 -1.042957 2 8 0 -0.755073 1.187469 -1.412862 3 6 0 -0.243147 2.423644 -0.974722 4 6 0 -1.354796 3.209115 -0.369170 5 6 0 -2.462887 2.457454 -0.409604 6 1 0 -1.199613 4.221808 0.000015 7 1 0 -3.478580 2.675895 -0.083143 8 8 0 0.936893 2.624738 -1.189334 9 8 0 -2.723899 0.141479 -1.322915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407893 0.000000 3 C 2.260638 1.407893 0.000000 4 C 2.290796 2.352874 1.489773 0.000000 5 C 1.489773 2.352874 2.290796 1.339588 0.000000 6 H 3.365497 3.376545 2.257950 1.089003 2.208301 7 H 2.257950 3.376545 3.365497 2.208301 1.089003 8 O 3.388752 2.231246 1.216138 2.503199 3.492057 9 O 1.216138 2.231246 3.388752 3.492057 2.503199 6 7 8 9 6 H 0.000000 7 H 2.755078 0.000000 8 O 2.920589 4.552217 0.000000 9 O 4.552217 2.920589 4.425586 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009057 -0.118308 1.130319 2 8 0 -0.032649 -0.956641 0.000000 3 6 0 0.009057 -0.118308 -1.130319 4 6 0 0.009057 1.298498 -0.669794 5 6 0 0.009057 1.298498 0.669794 6 1 0 -0.006497 2.126013 -1.377539 7 1 0 -0.006497 2.126013 1.377539 8 8 0 0.003550 -0.672574 -2.212793 9 8 0 0.003550 -0.672574 2.212793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4083600 2.5030214 1.8001810 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3291960422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=5.23D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121312070854 A.U. after 13 cycles Convg = 0.1865D-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 -0.001677486 -0.006971083 -0.006848138 2 8 0.000462758 -0.000862872 0.003358813 3 6 0.007431297 -0.000792237 -0.006515761 4 6 0.007160235 0.010278505 0.003137750 5 6 -0.012336558 -0.002946937 0.002426318 6 1 0.000196447 0.001430021 0.001167424 7 1 -0.001458162 0.000307635 0.001107048 8 8 0.002917966 0.001682739 0.001185708 9 8 -0.002696496 -0.002125772 0.000980838 ------------------------------------------------------------------- Cartesian Forces: Max 0.012336558 RMS 0.004613890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015155446 RMS 0.003557040 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 5 DE= 3.02D-04 DEPred=-5.17D-04 R=-5.85D-01 Trust test=-5.85D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61466. Iteration 1 RMS(Cart)= 0.01424699 RMS(Int)= 0.00037553 Iteration 2 RMS(Cart)= 0.00033661 RMS(Int)= 0.00009507 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009507 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R2 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R3 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 R4 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R5 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R6 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 R7 2.53145 0.01516 0.01616 0.00000 0.01612 2.54757 R8 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R9 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 A1 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A2 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A3 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A4 1.86410 0.00559 0.01387 0.00000 0.01416 1.87827 A5 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A6 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A7 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A8 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A9 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A10 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A11 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A12 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A13 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 D1 0.04986 -0.00140 -0.05290 0.00000 -0.05275 -0.00289 D2 -3.12138 0.00008 -0.02366 0.00000 -0.02373 3.13808 D3 -0.03125 0.00100 0.03293 0.00000 0.03305 0.00179 D4 3.09360 0.00130 0.05147 0.00000 0.05152 -3.13806 D5 -3.13518 -0.00097 -0.00384 0.00000 -0.00384 -3.13902 D6 -0.01033 -0.00067 0.01469 0.00000 0.01463 0.00431 D7 -0.04986 0.00140 0.05290 0.00000 0.05275 0.00289 D8 3.12138 -0.00008 0.02366 0.00000 0.02373 -3.13808 D9 0.03125 -0.00100 -0.03293 0.00000 -0.03305 -0.00179 D10 -3.09360 -0.00130 -0.05147 0.00000 -0.05152 3.13806 D11 3.13518 0.00097 0.00384 0.00000 0.00384 3.13902 D12 0.01033 0.00067 -0.01469 0.00000 -0.01463 -0.00431 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.12280 -0.00034 -0.02073 0.00000 -0.02073 3.13966 D15 3.12280 0.00034 0.02073 0.00000 0.02073 -3.13966 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.056695 0.001800 NO RMS Displacement 0.014162 0.001200 NO Predicted change in Energy=-1.980533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115753 1.151130 -1.055284 2 8 0 -0.748119 1.175603 -1.382860 3 6 0 -0.237813 2.425011 -0.986758 4 6 0 -1.353513 3.215213 -0.376376 5 6 0 -2.468660 2.458765 -0.417068 6 1 0 -1.197222 4.222778 0.010550 7 1 0 -3.480888 2.673677 -0.072780 8 8 0 0.941632 2.633921 -1.194999 9 8 0 -2.733886 0.140672 -1.329118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406531 0.000000 3 C 2.270270 1.406531 0.000000 4 C 2.302687 2.353619 1.497256 0.000000 5 C 1.497256 2.353619 2.302687 1.348117 0.000000 6 H 3.378568 3.380615 2.268713 1.090562 2.216112 7 H 2.268713 3.380615 3.378568 2.216112 1.090562 8 O 3.400852 2.239920 1.215771 2.505142 3.502278 9 O 1.215771 2.239920 3.400852 3.502278 2.505142 6 7 8 9 6 H 0.000000 7 H 2.760758 0.000000 8 O 2.924468 4.562854 0.000000 9 O 4.562854 2.924468 4.443390 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000775 -0.124673 1.135135 2 8 0 0.006564 -0.955193 0.000000 3 6 0 0.000775 -0.124673 -1.135135 4 6 0 -0.005045 1.299809 -0.674059 5 6 0 -0.005045 1.299809 0.674059 6 1 0 -0.006831 2.130732 -1.380379 7 1 0 -0.006831 2.130732 1.380379 8 8 0 0.000775 -0.670097 -2.221695 9 8 0 0.000775 -0.670097 2.221695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4093532 2.4825841 1.7894622 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0996113338 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=3.51D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121804528551 A.U. after 12 cycles Convg = 0.9626D-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 -0.001825126 0.001019233 0.000840908 2 8 0.001809395 -0.002579780 -0.001628633 3 6 -0.000315617 0.002043193 0.000895989 4 6 0.000205873 0.000944490 0.000466691 5 6 -0.000975928 0.000142827 0.000423568 6 1 0.000036224 -0.000008950 -0.000094755 7 1 -0.000000308 -0.000033731 -0.000096088 8 8 0.001939326 0.000190500 -0.000352514 9 8 -0.000873839 -0.001717781 -0.000455166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579780 RMS 0.001103933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002715367 RMS 0.000833610 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00824 0.01408 0.01673 0.02209 Eigenvalues --- 0.04443 0.14506 0.16000 0.18417 0.22718 Eigenvalues --- 0.25000 0.25698 0.28314 0.31068 0.37230 Eigenvalues --- 0.37459 0.37577 0.43252 0.71814 0.80209 Eigenvalues --- 1.02472 RFO step: Lambda=-4.47992846D-05 EMin= 5.03219458D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00211281 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 7.95D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R2 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R3 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 R4 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R5 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R6 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 R7 2.54757 0.00128 0.00000 0.00104 0.00104 2.54861 R8 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R9 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 A1 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A2 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A3 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A4 1.87827 -0.00051 0.00000 -0.00230 -0.00230 1.87597 A5 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A6 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A7 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A8 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A9 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A10 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A11 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A12 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A13 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 D1 -0.00289 0.00002 0.00000 0.00277 0.00277 -0.00012 D2 3.13808 0.00002 0.00000 0.00381 0.00381 -3.14130 D3 0.00179 -0.00001 0.00000 -0.00172 -0.00172 0.00008 D4 -3.13806 -0.00005 0.00000 -0.00542 -0.00542 3.13970 D5 -3.13902 -0.00001 0.00000 -0.00301 -0.00302 3.14115 D6 0.00431 -0.00005 0.00000 -0.00672 -0.00672 -0.00241 D7 0.00289 -0.00002 0.00000 -0.00277 -0.00277 0.00012 D8 -3.13808 -0.00002 0.00000 -0.00381 -0.00381 3.14130 D9 -0.00179 0.00001 0.00000 0.00172 0.00172 -0.00008 D10 3.13806 0.00005 0.00000 0.00542 0.00542 -3.13970 D11 3.13902 0.00001 0.00000 0.00301 0.00302 -3.14115 D12 -0.00431 0.00005 0.00000 0.00672 0.00672 0.00241 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13966 0.00003 0.00000 0.00414 0.00414 -3.13939 D15 -3.13966 -0.00003 0.00000 -0.00414 -0.00414 3.13939 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.008025 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-2.240801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117498 1.150829 -1.055260 2 8 0 -0.747615 1.175088 -1.387106 3 6 0 -0.236892 2.426518 -0.986637 4 6 0 -1.353186 3.215143 -0.374949 5 6 0 -2.468787 2.458387 -0.415657 6 1 0 -1.197006 4.223533 0.009588 7 1 0 -3.481620 2.673789 -0.073777 8 8 0 0.943729 2.634572 -1.193323 9 8 0 -2.735347 0.138909 -1.327571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409713 0.000000 3 C 2.273494 1.409713 0.000000 4 C 2.303994 2.356481 1.497399 0.000000 5 C 1.497399 2.356481 2.303994 1.348666 0.000000 6 H 3.379751 3.383153 2.267938 1.090464 2.216754 7 H 2.267938 3.383153 3.379751 2.216754 1.090464 8 O 3.404654 2.242385 1.216500 2.506516 3.504436 9 O 1.216500 2.242385 3.404654 3.504436 2.506516 6 7 8 9 6 H 0.000000 7 H 2.761905 0.000000 8 O 2.924815 4.564936 0.000000 9 O 4.564936 2.924815 4.447691 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000153 -0.123893 1.136747 2 8 0 -0.000636 -0.957618 0.000000 3 6 0 -0.000153 -0.123893 -1.136747 4 6 0 0.000847 1.300318 -0.674333 5 6 0 0.000847 1.300318 0.674333 6 1 0 -0.000399 2.130859 -1.380953 7 1 0 -0.000399 2.130859 1.380953 8 8 0 -0.000153 -0.669867 -2.223846 9 8 0 -0.000153 -0.669867 2.223846 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4019490 2.4776479 1.7863172 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0100626071 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.86D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823235527 A.U. after 11 cycles Convg = 0.7400D-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 0.000380792 0.000003362 0.000024801 2 8 -0.000279391 0.000400874 0.000204508 3 6 -0.000144673 -0.000353082 0.000005627 4 6 -0.000035049 0.000001417 -0.000152924 5 6 0.000019235 0.000038240 -0.000150944 6 1 -0.000011266 0.000003593 0.000093575 7 1 -0.000003857 0.000008619 0.000093845 8 8 -0.000066761 -0.000121967 -0.000063034 9 8 0.000140969 0.000018944 -0.000055454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400874 RMS 0.000159336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000488580 RMS 0.000131116 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 3 6 5 7 8 DE= -1.87D-05 DEPred=-2.24D-05 R= 8.35D-01 SS= 1.41D+00 RLast= 1.86D-02 DXNew= 3.5676D-01 5.5842D-02 Trust test= 8.35D-01 RLast= 1.86D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00843 0.01409 0.01718 0.02211 Eigenvalues --- 0.04425 0.14034 0.16000 0.17834 0.22717 Eigenvalues --- 0.25000 0.25392 0.28316 0.32982 0.37230 Eigenvalues --- 0.37576 0.37595 0.47090 0.72265 0.80209 Eigenvalues --- 1.02712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.04108419D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86099 0.13901 Iteration 1 RMS(Cart)= 0.00080507 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 7.62D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R2 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R3 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 R4 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R5 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R6 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 R7 2.54861 -0.00007 -0.00014 0.00010 -0.00005 2.54856 R8 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R9 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 A1 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A2 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A3 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A4 1.87597 0.00012 0.00032 -0.00005 0.00027 1.87624 A5 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A6 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A7 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A8 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A9 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A10 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A11 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A12 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A13 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 D1 -0.00012 0.00003 -0.00038 0.00068 0.00029 0.00017 D2 -3.14130 0.00001 -0.00053 0.00046 -0.00006 -3.14136 D3 0.00008 -0.00002 0.00024 -0.00042 -0.00018 -0.00011 D4 3.13970 0.00003 0.00075 0.00169 0.00244 -3.14105 D5 3.14115 0.00000 0.00042 -0.00016 0.00026 3.14141 D6 -0.00241 0.00005 0.00093 0.00195 0.00289 0.00047 D7 0.00012 -0.00003 0.00038 -0.00068 -0.00029 -0.00017 D8 3.14130 -0.00001 0.00053 -0.00046 0.00006 3.14136 D9 -0.00008 0.00002 -0.00024 0.00042 0.00018 0.00011 D10 -3.13970 -0.00003 -0.00075 -0.00169 -0.00244 3.14105 D11 -3.14115 0.00000 -0.00042 0.00016 -0.00026 -3.14141 D12 0.00241 -0.00005 -0.00093 -0.00195 -0.00289 -0.00047 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13939 -0.00005 -0.00058 -0.00236 -0.00293 3.14086 D15 3.13939 0.00005 0.00058 0.00236 0.00293 -3.14086 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002091 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.090439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117320 1.151038 -1.055242 2 8 0 -0.747797 1.175329 -1.386581 3 6 0 -0.237153 2.426430 -0.986636 4 6 0 -1.353558 3.215714 -0.375797 5 6 0 -2.469138 2.458972 -0.416504 6 1 0 -1.197027 4.223458 0.010417 7 1 0 -3.481585 2.673753 -0.072946 8 8 0 0.943621 2.633465 -1.193600 9 8 0 -2.734266 0.138609 -1.327805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409244 0.000000 3 C 2.272963 1.409244 0.000000 4 C 2.303881 2.356226 1.497483 0.000000 5 C 1.497483 2.356226 2.303881 1.348641 0.000000 6 H 3.379695 3.382973 2.268212 1.090510 2.216740 7 H 2.268212 3.382973 3.379695 2.216740 1.090510 8 O 3.403835 2.241495 1.216521 2.506960 3.504461 9 O 1.216521 2.241495 3.403835 3.504461 2.506960 6 7 8 9 6 H 0.000000 7 H 2.761836 0.000000 8 O 2.925767 4.565078 0.000000 9 O 4.565078 2.925767 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000086 -0.123709 1.136482 2 8 0 -0.000463 -0.957002 0.000000 3 6 0 -0.000086 -0.123709 -1.136482 4 6 0 0.000317 1.300672 -0.674321 5 6 0 0.000317 1.300672 0.674321 6 1 0 0.001157 2.131293 -1.380918 7 1 0 0.001157 2.131293 1.380918 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988170 2.4790739 1.7868141 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0211406979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=2.82D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824182014 A.U. after 10 cycles Convg = 0.4506D-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 -0.000025239 -0.000044696 -0.000033705 2 8 -0.000041621 0.000059045 0.000042999 3 6 0.000052474 0.000008020 -0.000030869 4 6 0.000092120 -0.000005810 0.000021557 5 6 -0.000029627 -0.000088396 0.000017115 6 1 -0.000023784 0.000006114 -0.000020013 7 1 0.000004088 0.000025020 -0.000018996 8 8 -0.000028164 0.000010883 0.000010447 9 8 -0.000000246 0.000029820 0.000011465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092120 RMS 0.000036831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058266 RMS 0.000022679 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 3 6 5 7 8 9 DE= -9.46D-07 DEPred=-1.09D-06 R= 8.68D-01 SS= 1.41D+00 RLast= 7.07D-03 DXNew= 3.5676D-01 2.1219D-02 Trust test= 8.68D-01 RLast= 7.07D-03 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00840 0.01409 0.02033 0.02210 Eigenvalues --- 0.04414 0.14564 0.16000 0.17269 0.22717 Eigenvalues --- 0.25000 0.25975 0.28316 0.33322 0.37230 Eigenvalues --- 0.37576 0.37640 0.44961 0.73313 0.80209 Eigenvalues --- 1.02420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.11870997D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78467 0.18175 0.03358 Iteration 1 RMS(Cart)= 0.00021663 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 9.26D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R2 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R3 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 R4 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R5 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R6 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 R7 2.54856 0.00006 -0.00002 0.00010 0.00008 2.54864 R8 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R9 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 A1 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A2 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A3 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A4 1.87624 0.00006 0.00002 0.00017 0.00019 1.87643 A5 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A6 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A7 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A8 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A9 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A10 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A11 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A12 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A13 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 D1 0.00017 -0.00001 -0.00016 -0.00007 -0.00023 -0.00006 D2 -3.14136 -0.00001 -0.00011 -0.00020 -0.00032 3.14150 D3 -0.00011 0.00000 0.00010 0.00004 0.00014 0.00003 D4 -3.14105 -0.00001 -0.00034 -0.00026 -0.00060 3.14154 D5 3.14141 0.00001 0.00004 0.00021 0.00026 -3.14152 D6 0.00047 -0.00001 -0.00040 -0.00009 -0.00049 -0.00001 D7 -0.00017 0.00001 0.00016 0.00007 0.00023 0.00006 D8 3.14136 0.00001 0.00011 0.00020 0.00032 -3.14150 D9 0.00011 0.00000 -0.00010 -0.00004 -0.00014 -0.00003 D10 3.14105 0.00001 0.00034 0.00026 0.00060 -3.14154 D11 -3.14141 -0.00001 -0.00004 -0.00021 -0.00026 3.14152 D12 -0.00047 0.00001 0.00040 0.00009 0.00049 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14086 0.00002 0.00049 0.00034 0.00083 -3.14149 D15 -3.14086 -0.00002 -0.00049 -0.00034 -0.00083 3.14149 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-6.279573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4975 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2165 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4975 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2165 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3486 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.2733 -DE/DX = 0.0 ! ! A2 A(2,1,9) 117.0335 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.6932 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.5006 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 108.2733 -DE/DX = 0.0 ! ! A6 A(2,3,8) 117.0335 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.6932 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.9764 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6363 -DE/DX = 0.0 ! ! A10 A(5,4,6) 130.3873 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.9764 -DE/DX = 0.0 ! ! A12 A(1,5,7) 121.6363 -DE/DX = 0.0 ! ! A13 A(4,5,7) 130.3873 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0097 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 180.0131 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0061 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 180.0313 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) -180.0103 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) 0.0271 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0097 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -180.0131 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0061 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -180.0313 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 180.0103 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) -0.0271 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) -180.0418 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) 180.0418 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117320 1.151038 -1.055242 2 8 0 -0.747797 1.175329 -1.386581 3 6 0 -0.237153 2.426430 -0.986636 4 6 0 -1.353558 3.215714 -0.375797 5 6 0 -2.469138 2.458972 -0.416504 6 1 0 -1.197027 4.223458 0.010417 7 1 0 -3.481585 2.673753 -0.072946 8 8 0 0.943621 2.633465 -1.193600 9 8 0 -2.734266 0.138609 -1.327805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409244 0.000000 3 C 2.272963 1.409244 0.000000 4 C 2.303881 2.356226 1.497483 0.000000 5 C 1.497483 2.356226 2.303881 1.348641 0.000000 6 H 3.379695 3.382973 2.268212 1.090510 2.216740 7 H 2.268212 3.382973 3.379695 2.216740 1.090510 8 O 3.403835 2.241495 1.216521 2.506960 3.504461 9 O 1.216521 2.241495 3.403835 3.504461 2.506960 6 7 8 9 6 H 0.000000 7 H 2.761836 0.000000 8 O 2.925767 4.565078 0.000000 9 O 4.565078 2.925767 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000086 -0.123709 1.136482 2 8 0 -0.000463 -0.957002 0.000000 3 6 0 -0.000086 -0.123709 -1.136482 4 6 0 0.000317 1.300672 -0.674321 5 6 0 0.000317 1.300672 0.674321 6 1 0 0.001157 2.131293 -1.380918 7 1 0 0.001157 2.131293 1.380918 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988170 2.4790739 1.7868141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.56144 -1.46441 -1.39465 -1.28151 -0.99102 Alpha occ. eigenvalues -- -0.85098 -0.84154 -0.69441 -0.65604 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56431 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13332 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687737 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.252183 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687737 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153072 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153072 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809167 7 H 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 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809167 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.223933 Mulliken atomic charges: 1 1 C 0.312263 2 O -0.252183 3 C 0.312263 4 C -0.153072 5 C -0.153072 6 H 0.190833 7 H 0.190833 8 O -0.223933 9 O -0.223933 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312263 2 O -0.252183 3 C 0.312263 4 C 0.037761 5 C 0.037761 8 O -0.223933 9 O -0.223933 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 4.5778 Z= 0.0000 Tot= 4.5778 N-N= 1.770211406979D+02 E-N=-3.014766397816D+02 KE=-2.375808719772D+01 1|1|UNPC-CHWS-LAP79|FOpt|RAM1|ZDO|C4H2O3|RR1210|01-Nov-2012|0||# opt a m1 geom=connectivity||maleic anhydride opt 1||0,1|C,-2.1173203423,1.15 1038063,-1.0552424042|O,-0.7477974033,1.175328896,-1.3865806452|C,-0.2 37152531,2.4264299962,-0.9866356409|C,-1.3535579296,3.2157141925,-0.37 57969589|C,-2.4691376799,2.4589724773,-0.4165041316|H,-1.1970271033,4. 223458457,0.0104169107|H,-3.4815845062,2.6737531248,-0.0729459083|O,0. 9436213025,2.6334648257,-1.1935999053|O,-2.7342657732,0.1386090584,-1. 3278049089||Version=EM64W-G09RevC.01|State=1-A'|HF=-0.1218242|RMSD=4.5 06e-009|RMSF=3.683e-005|Dipole=-0.9281517,1.325757,0.7903202|PG=CS [SG (O1),X(C4H2O2)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 14:27:41 2012.