Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk Default route: MaxDisk=10GB --------------------------- # 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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Maleic Anhydride AM1 Opt ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.29411 0.162 -0.18737 C 0.51072 2.49205 -0.01299 H 0.5496 3.56132 -0.007 C -0.58868 1.742 -0.0087 H -1.59842 2.09587 0.00138 C 1.71061 1.53825 -0.01008 C -0.13828 0.27687 -0.00286 O 2.90629 1.90417 0.13144 O -0.91437 -0.70241 0.14635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4488 estimate D2E/DX2 ! ! R2 R(1,7) 1.4488 estimate D2E/DX2 ! ! R3 R(2,3) 1.07 estimate D2E/DX2 ! ! R4 R(2,4) 1.3309 estimate D2E/DX2 ! ! R5 R(2,6) 1.5328 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.5328 estimate D2E/DX2 ! ! R8 R(6,8) 1.2584 estimate D2E/DX2 ! ! R9 R(7,9) 1.2584 estimate D2E/DX2 ! ! A1 A(6,1,7) 101.1473 estimate D2E/DX2 ! ! A2 A(3,2,4) 126.3835 estimate D2E/DX2 ! ! A3 A(3,2,6) 126.3972 estimate D2E/DX2 ! ! A4 A(4,2,6) 107.2152 estimate D2E/DX2 ! ! A5 A(2,4,5) 126.3835 estimate D2E/DX2 ! ! A6 A(2,4,7) 107.2152 estimate D2E/DX2 ! ! A7 A(5,4,7) 126.3972 estimate D2E/DX2 ! ! A8 A(1,6,2) 111.4582 estimate D2E/DX2 ! ! A9 A(1,6,8) 124.2738 estimate D2E/DX2 ! ! A10 A(2,6,8) 124.2679 estimate D2E/DX2 ! ! A11 A(1,7,4) 111.4582 estimate D2E/DX2 ! ! A12 A(1,7,9) 124.2738 estimate D2E/DX2 ! ! A13 A(4,7,9) 124.2679 estimate D2E/DX2 ! ! D1 D(7,1,6,2) -11.8171 estimate D2E/DX2 ! ! D2 D(7,1,6,8) 168.0351 estimate D2E/DX2 ! ! D3 D(6,1,7,4) 11.8171 estimate D2E/DX2 ! ! D4 D(6,1,7,9) -168.0351 estimate D2E/DX2 ! ! D5 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,2,4,7) -179.2941 estimate D2E/DX2 ! ! D7 D(6,2,4,5) 179.2941 estimate D2E/DX2 ! ! D8 D(6,2,4,7) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,6,1) -172.8804 estimate D2E/DX2 ! ! D10 D(3,2,6,8) 7.2674 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 7.8256 estimate D2E/DX2 ! ! D12 D(4,2,6,8) -172.0267 estimate D2E/DX2 ! ! D13 D(2,4,7,1) -7.8256 estimate D2E/DX2 ! ! D14 D(2,4,7,9) 172.0267 estimate D2E/DX2 ! ! D15 D(5,4,7,1) 172.8804 estimate D2E/DX2 ! ! D16 D(5,4,7,9) -7.2674 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.294106 0.162002 -0.187366 2 6 0 0.510718 2.492045 -0.012993 3 1 0 0.549601 3.561322 -0.007001 4 6 0 -0.588682 1.742000 -0.008701 5 1 0 -1.598421 2.095873 0.001384 6 6 0 1.710614 1.538247 -0.010082 7 6 0 -0.138277 0.276874 -0.002864 8 8 0 2.906291 1.904171 0.131435 9 8 0 -0.914368 -0.702405 0.146349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.464388 0.000000 3 H 3.484566 1.070000 0.000000 4 C 2.464388 1.330890 2.146072 0.000000 5 H 3.484566 2.146072 2.600309 1.070000 0.000000 6 C 1.448778 1.532805 2.332551 2.308307 3.355710 7 C 1.448778 2.308307 3.355710 1.532805 2.332551 8 O 2.394979 2.470876 2.884320 3.501539 4.510664 9 O 2.394979 3.501539 4.510664 2.470876 2.884320 6 7 8 9 6 C 0.000000 7 C 2.238193 0.000000 8 O 1.258400 3.454783 0.000000 9 O 3.454783 1.258400 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 8 0 0.578670 -0.936871 0.000000 2 6 0 -0.447826 1.202450 0.665445 3 1 0 -0.769141 2.001700 1.300154 4 6 0 -0.447826 1.202450 -0.665445 5 1 0 -0.769141 2.001700 -1.300154 6 6 0 0.081530 -0.162641 1.119097 7 6 0 0.081530 -0.162641 -1.119097 8 8 0 0.081530 -0.561634 2.312569 9 8 0 0.081530 -0.561634 -2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360298 1.7242743 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.8926020792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=7.60D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.940299856269E-01 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 0.9960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.52664 -1.42769 -1.37527 -1.28921 -0.96817 Alpha occ. eigenvalues -- -0.85697 -0.83362 -0.69214 -0.65117 -0.64242 Alpha occ. eigenvalues -- -0.60767 -0.58016 -0.56632 -0.54659 -0.48329 Alpha occ. eigenvalues -- -0.44841 -0.44570 -0.44150 Alpha virt. eigenvalues -- -0.05721 0.01560 0.02556 0.02683 0.04972 Alpha virt. eigenvalues -- 0.08042 0.12438 0.12602 0.13904 0.15757 Alpha virt. eigenvalues -- 0.19559 0.19906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.193107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152911 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152911 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809404 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.701945 7 C 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 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.701945 0.000000 0.000000 8 O 0.000000 6.239187 0.000000 9 O 0.000000 0.000000 6.239187 Mulliken charges: 1 1 O -0.193107 2 C -0.152911 3 H 0.190596 4 C -0.152911 5 H 0.190596 6 C 0.298055 7 C 0.298055 8 O -0.239187 9 O -0.239187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.193107 2 C 0.037685 4 C 0.037685 6 C 0.298055 7 C 0.298055 8 O -0.239187 9 O -0.239187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2780 Y= 3.7911 Z= 0.0000 Tot= 4.0007 N-N= 1.748926020792D+02 E-N=-2.976708505009D+02 KE=-2.353655286449D+01 Symmetry A' KE=-1.458147198136D+01 Symmetry A" KE=-8.955080883127D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.037676021 0.055351033 0.022087975 2 6 0.024336985 -0.030246264 0.000202556 3 1 0.011535345 0.014219206 -0.000028300 4 6 0.019285688 -0.033692421 0.000222274 5 1 -0.017447110 -0.005553552 0.000084836 6 6 0.059470376 0.033666390 0.000727709 7 6 -0.053035001 -0.043088375 0.001166888 8 8 -0.075889712 -0.044895286 -0.011948353 9 8 0.069419450 0.054239269 -0.012515585 ------------------------------------------------------------------- Cartesian Forces: Max 0.075889712 RMS 0.035398520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086505663 RMS 0.026248004 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-4.97796045D-02 EMin= 5.49489385D-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 1.08D-08 for atom 5. 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 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R3 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R4 2.51502 0.02770 0.00000 0.04168 0.04125 2.55627 R5 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R6 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R7 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R8 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 R9 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 A1 1.76535 0.03224 0.00000 0.08384 0.08475 1.85010 A2 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A3 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A4 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A5 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A6 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A7 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A8 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A9 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A10 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A11 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A12 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A13 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 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 0.20625 -0.00219 0.00000 -0.05038 -0.05025 0.15600 D4 -2.93277 0.00016 0.00000 -0.01889 -0.02153 -2.95430 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12927 -0.00196 0.00000 -0.01411 -0.01361 3.14031 D7 3.12927 0.00196 0.00000 0.01411 0.01361 -3.14031 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.01733 -0.00213 0.00000 -0.02508 -0.02501 -3.04235 D10 0.12684 0.00031 0.00000 0.00667 0.00713 0.13397 D11 0.13658 -0.00429 0.00000 -0.04005 -0.03854 0.09805 D12 -3.00243 -0.00185 0.00000 -0.00830 -0.00639 -3.00882 D13 -0.13658 0.00429 0.00000 0.04005 0.03854 -0.09805 D14 3.00243 0.00185 0.00000 0.00830 0.00639 3.00882 D15 3.01733 0.00213 0.00000 0.02508 0.02501 3.04235 D16 -0.12684 -0.00031 0.00000 -0.00667 -0.00713 -0.13397 Item Value Threshold Converged? Maximum Force 0.086506 0.000450 NO RMS Force 0.026248 0.000300 NO Maximum Displacement 0.188039 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 8 0 1.236194 0.247171 -0.137780 2 6 0 0.522591 2.494031 -0.008835 3 1 0 0.613200 3.576550 -0.011453 4 6 0 -0.594840 1.731684 -0.004473 5 1 0 -1.635822 2.042196 -0.002673 6 6 0 1.691117 1.565405 -0.011403 7 6 0 -0.156459 0.304929 -0.004191 8 8 0 2.870462 1.811204 0.108292 9 8 0 -0.814862 -0.703042 0.122678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360981 0.000000 3 H 3.389520 1.086308 0.000000 4 C 2.360981 1.352718 2.205208 0.000000 5 H 3.389520 2.205208 2.722576 1.086308 0.000000 6 C 1.400238 1.492583 2.281800 2.292007 3.360942 7 C 1.400238 2.292007 3.360942 1.492583 2.281800 8 O 2.275429 2.447952 2.868104 3.468048 4.513564 9 O 2.275429 3.468048 4.513564 2.447952 2.868104 6 7 8 9 6 C 0.000000 7 C 2.236602 0.000000 8 O 1.210619 3.382863 0.000000 9 O 3.382863 1.210619 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 8 0 0.397947 -0.912784 0.000000 2 6 0 -0.311440 1.235131 0.676359 3 1 0 -0.528613 2.049854 1.361288 4 6 0 -0.311440 1.235131 -0.676359 5 1 0 -0.528613 2.049854 -1.361288 6 6 0 0.057533 -0.141949 1.118301 7 6 0 0.057533 -0.141949 -1.118301 8 8 0 0.057533 -0.619726 2.230653 9 8 0 0.057533 -0.619726 -2.230653 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5968397 2.4698047 1.8062523 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3739108749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998505 0.000000 0.000000 0.054663 Ang= 6.27 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=2.66D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.117599020566 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005339352 -0.007796535 0.005202053 2 6 -0.015282211 -0.003623817 -0.000459338 3 1 0.003173270 0.002302392 0.000349888 4 6 0.008946023 0.012905459 -0.000553916 5 1 -0.003299351 -0.002113437 0.000375155 6 6 -0.001916094 0.018242745 -0.001248534 7 6 -0.016293279 0.008434170 -0.001192411 8 8 0.017929903 -0.008537688 -0.001268707 9 8 0.001402386 -0.019813288 -0.001204190 ------------------------------------------------------------------- Cartesian Forces: Max 0.019813288 RMS 0.008838348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016660863 RMS 0.006828873 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-02 DEPred=-2.71D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5189D-01 Trust test= 8.70D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00537 0.00806 0.01397 0.01578 Eigenvalues --- 0.02157 0.15783 0.16000 0.21105 0.22681 Eigenvalues --- 0.24753 0.24984 0.28248 0.30337 0.37112 Eigenvalues --- 0.37230 0.37468 0.42165 0.56786 0.80209 Eigenvalues --- 1.01211 RFO step: Lambda=-7.05939177D-03 EMin= 5.18465406D-03 Quartic linear search produced a step of 0.01831. Iteration 1 RMS(Cart)= 0.05580319 RMS(Int)= 0.00354096 Iteration 2 RMS(Cart)= 0.00450701 RMS(Int)= 0.00104184 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00104172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104172 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 4. 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 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R3 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R4 2.55627 0.00183 0.00076 0.00582 0.00694 2.56321 R5 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R6 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R7 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R8 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 R9 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 A1 1.85010 0.00605 0.00155 0.04100 0.03897 1.88907 A2 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A3 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A4 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A5 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A6 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A7 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A8 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A9 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A10 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A11 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A12 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A13 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 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 0.15600 -0.00197 -0.00092 -0.13058 -0.13206 0.02394 D4 -2.95430 -0.00220 -0.00039 -0.13047 -0.13207 -3.08637 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14031 -0.00069 -0.00025 -0.01895 -0.01880 3.12151 D7 -3.14031 0.00069 0.00025 0.01895 0.01880 -3.12151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.04235 -0.00091 -0.00046 -0.06633 -0.06638 -3.10872 D10 0.13397 -0.00045 0.00013 -0.06312 -0.06296 0.07102 D11 0.09805 -0.00155 -0.00071 -0.08397 -0.08331 0.01474 D12 -3.00882 -0.00109 -0.00012 -0.08076 -0.07989 -3.08870 D13 -0.09805 0.00155 0.00071 0.08397 0.08331 -0.01474 D14 3.00882 0.00109 0.00012 0.08076 0.07989 3.08870 D15 3.04235 0.00091 0.00046 0.06633 0.06638 3.10872 D16 -0.13397 0.00045 -0.00013 0.06312 0.06296 -0.07102 Item Value Threshold Converged? Maximum Force 0.016661 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.216888 0.001800 NO RMS Displacement 0.056279 0.001200 NO Predicted change in Energy=-4.080620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.223935 0.265797 -0.023008 2 6 0 0.512814 2.511681 0.001536 3 1 0 0.623014 3.597600 -0.014902 4 6 0 -0.607652 1.747264 0.005910 5 1 0 -1.659020 2.040724 -0.005993 6 6 0 1.700695 1.588137 -0.004412 7 6 0 -0.181081 0.304330 0.002933 8 8 0 2.902833 1.764920 0.036852 9 8 0 -0.783957 -0.750325 0.051244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355905 0.000000 3 H 3.385570 1.091620 0.000000 4 C 2.355905 1.356391 2.222323 0.000000 5 H 3.385570 2.222323 2.762539 1.091620 0.000000 6 C 1.405784 1.504669 2.280230 2.313848 3.390062 7 C 1.405784 2.313848 3.390062 1.504669 2.280230 8 O 2.251588 2.504214 2.925571 3.510665 4.570383 9 O 2.251588 3.510665 4.570383 2.504214 2.925571 6 7 8 9 6 C 0.000000 7 C 2.278002 0.000000 8 O 1.215768 3.412477 0.000000 9 O 3.412477 1.215768 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 8 0 0.113905 -0.950055 0.000000 2 6 0 -0.102184 1.295751 0.678196 3 1 0 -0.158178 2.128929 1.381270 4 6 0 -0.102184 1.295751 -0.678196 5 1 0 -0.158178 2.128929 -1.381270 6 6 0 0.022547 -0.131179 1.139001 7 6 0 0.022547 -0.131179 -1.139001 8 8 0 0.022547 -0.664517 2.231540 9 8 0 0.022547 -0.664517 -2.231540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4165276 2.4607206 1.7793274 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8608584082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996149 0.000000 0.000000 0.087681 Ang= 10.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=1.84D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121340470695 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003750709 -0.005500186 -0.000433726 2 6 -0.006449659 -0.008781490 -0.002102625 3 1 0.000386296 -0.001481455 0.000879387 4 6 0.010517711 0.002794192 -0.002168859 5 1 0.001243139 -0.000896889 0.000876042 6 6 -0.008154027 0.007729873 0.003075219 7 6 -0.004206497 0.010423004 0.003059809 8 8 0.000765005 -0.002615054 -0.001589926 9 8 0.002147322 -0.001671993 -0.001595322 ------------------------------------------------------------------- Cartesian Forces: Max 0.010517711 RMS 0.004667878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011433893 RMS 0.002688211 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-03 DEPred=-4.08D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 8.4853D-01 1.1087D+00 Trust test= 9.17D-01 RLast= 3.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00513 0.00919 0.01411 0.01684 Eigenvalues --- 0.02200 0.13879 0.15994 0.17746 0.22720 Eigenvalues --- 0.24981 0.25838 0.28318 0.32903 0.37230 Eigenvalues --- 0.37549 0.37592 0.42224 0.61850 0.80209 Eigenvalues --- 1.01116 RFO step: Lambda=-1.80915881D-03 EMin= 4.51484398D-03 Quartic linear search produced a step of 0.07584. Iteration 1 RMS(Cart)= 0.04577962 RMS(Int)= 0.00452117 Iteration 2 RMS(Cart)= 0.00358061 RMS(Int)= 0.00250491 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00250489 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00250489 ClnCor: largest displacement from symmetrization is 7.17D-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 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R3 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R4 2.56321 -0.01143 0.00053 -0.01849 -0.01833 2.54487 R5 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R6 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R7 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R8 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 R9 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 A1 1.88907 -0.00550 0.00296 -0.01155 -0.00569 1.88338 A2 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A3 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A4 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A5 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A6 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A7 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A8 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A9 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A10 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A11 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A12 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A13 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 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 0.02394 0.00045 -0.01002 0.05137 0.03934 0.06328 D4 -3.08637 -0.00068 -0.01002 -0.11361 -0.11910 3.07771 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.12151 0.00033 -0.00143 0.01868 0.01639 3.13789 D7 -3.12151 -0.00033 0.00143 -0.01868 -0.01639 -3.13789 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.10872 0.00003 -0.00503 0.01465 0.00956 -3.09916 D10 0.07102 -0.00118 -0.00477 -0.18511 -0.19081 -0.11979 D11 0.01474 0.00034 -0.00632 0.03175 0.02440 0.03914 D12 -3.08870 -0.00087 -0.00606 -0.16801 -0.17597 3.01851 D13 -0.01474 -0.00034 0.00632 -0.03175 -0.02440 -0.03914 D14 3.08870 0.00087 0.00606 0.16801 0.17597 -3.01851 D15 3.10872 -0.00003 0.00503 -0.01465 -0.00956 3.09916 D16 -0.07102 0.00118 0.00477 0.18511 0.19081 0.11979 Item Value Threshold Converged? Maximum Force 0.011434 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.143064 0.001800 NO RMS Displacement 0.046211 0.001200 NO Predicted change in Energy=-1.057220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.218289 0.274376 0.029890 2 6 0 0.507538 2.510834 0.006265 3 1 0 0.627746 3.595060 -0.026276 4 6 0 -0.604914 1.751884 0.010607 5 1 0 -1.658442 2.035350 -0.017351 6 6 0 1.691224 1.597687 0.051440 7 6 0 -0.186220 0.316834 0.058769 8 8 0 2.894501 1.740026 -0.038720 9 8 0 -0.758142 -0.751924 -0.024462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.346800 0.000000 3 H 3.373254 1.091355 0.000000 4 C 2.346800 1.346689 2.217681 0.000000 5 H 3.373254 2.217681 2.767568 1.091355 0.000000 6 C 1.405448 1.495657 2.264183 2.301672 3.378837 7 C 1.405448 2.301672 3.378837 1.495657 2.264183 8 O 2.227672 2.508737 2.929076 3.499782 4.562561 9 O 2.227672 3.499782 4.562561 2.508737 2.929076 6 7 8 9 6 C 0.000000 7 C 2.272759 0.000000 8 O 1.215016 3.394970 0.000000 9 O 3.394970 1.215016 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 8 0 -0.165200 -0.931789 0.000000 2 6 0 0.199602 1.286543 0.673345 3 1 0 0.356037 2.100091 1.383784 4 6 0 0.199602 1.286543 -0.673345 5 1 0 0.356037 2.100091 -1.383784 6 6 0 -0.063775 -0.111034 1.136380 7 6 0 -0.063775 -0.111034 -1.136380 8 8 0 -0.063775 -0.678248 2.210872 9 8 0 -0.063775 -0.678248 -2.210872 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3803862 2.4992774 1.7972533 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2498366096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993417 0.000000 0.000000 0.114555 Ang= 13.16 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=8.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.120161190051 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003683277 -0.005349424 0.008640455 2 6 0.001727880 0.004811491 0.005114930 3 1 -0.000574400 -0.000369800 -0.000380455 4 6 -0.005082925 0.000164942 0.005141517 5 1 0.000551808 0.000398536 -0.000384851 6 6 -0.001605138 -0.000375845 -0.014208261 7 6 0.000859744 0.001305776 -0.014217883 8 8 0.004910010 0.002906921 0.005128965 9 8 -0.004470257 -0.003492597 0.005165582 ------------------------------------------------------------------- Cartesian Forces: Max 0.014217883 RMS 0.005268967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005473391 RMS 0.002726511 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.18D-03 DEPred=-1.06D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.16D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69764. Iteration 1 RMS(Cart)= 0.03218863 RMS(Int)= 0.00202287 Iteration 2 RMS(Cart)= 0.00170785 RMS(Int)= 0.00052903 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00052901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052901 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 5. 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 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R3 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R4 2.54487 0.00312 0.01279 0.00000 0.01287 2.55775 R5 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R6 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R7 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R8 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 R9 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 A1 1.88338 -0.00154 0.00397 0.00000 0.00329 1.88667 A2 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A3 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A4 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A5 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A6 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A7 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A8 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A9 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A10 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A11 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A12 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A13 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 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 0.06328 -0.00403 -0.02745 0.00000 -0.02709 0.03619 D4 3.07771 0.00090 0.08309 0.00000 0.08216 -3.12332 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13789 0.00043 -0.01143 0.00000 -0.01123 3.12666 D7 -3.13789 -0.00043 0.01143 0.00000 0.01123 -3.12666 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.09916 -0.00282 -0.00667 0.00000 -0.00670 -3.10585 D10 -0.11979 0.00397 0.13312 0.00000 0.13337 0.01358 D11 0.03914 -0.00244 -0.01703 0.00000 -0.01682 0.02233 D12 3.01851 0.00435 0.12276 0.00000 0.12325 -3.14143 D13 -0.03914 0.00244 0.01703 0.00000 0.01682 -0.02233 D14 -3.01851 -0.00435 -0.12276 0.00000 -0.12325 3.14143 D15 3.09916 0.00282 0.00667 0.00000 0.00670 3.10585 D16 0.11979 -0.00397 -0.13312 0.00000 -0.13337 -0.01358 Item Value Threshold Converged? Maximum Force 0.005473 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.099210 0.001800 NO RMS Displacement 0.032224 0.001200 NO Predicted change in Energy=-2.690882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.222516 0.267970 -0.006867 2 6 0 0.511141 2.511577 0.002941 3 1 0 0.624497 3.597006 -0.018362 4 6 0 -0.606937 1.748788 0.007306 5 1 0 -1.659025 2.039114 -0.009448 6 6 0 1.697659 1.590731 0.012769 7 6 0 -0.182297 0.308165 0.020108 8 8 0 2.901580 1.758399 0.013676 9 8 0 -0.777552 -0.751622 0.028038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.353704 0.000000 3 H 3.382342 1.091540 0.000000 4 C 2.353704 1.353501 2.221035 0.000000 5 H 3.382342 2.221035 2.764341 1.091540 0.000000 6 C 1.405647 1.501958 2.275474 2.310016 3.386572 7 C 1.405647 2.310016 3.386572 1.501958 2.275474 8 O 2.245230 2.506310 2.926876 3.508536 4.569295 9 O 2.245230 3.508536 4.569295 2.506310 2.926876 6 7 8 9 6 C 0.000000 7 C 2.275800 0.000000 8 O 1.215540 3.407861 0.000000 9 O 3.407861 1.215540 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 8 0 0.024864 -0.953494 0.000000 2 6 0 -0.005572 1.300615 0.676750 3 1 0 0.006642 2.133497 1.382170 4 6 0 -0.005572 1.300615 -0.676750 5 1 0 0.006642 2.133497 -1.382170 6 6 0 -0.005191 -0.128797 1.137900 7 6 0 -0.005191 -0.128797 -1.137900 8 8 0 -0.005191 -0.668804 2.226905 9 8 0 -0.005191 -0.668804 -2.226905 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4091718 2.4704547 1.7832631 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9624375912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 0.000000 0.000000 0.036729 Ang= 4.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996953 0.000000 0.000000 -0.078000 Ang= -8.95 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=7.74D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121614554674 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003584670 -0.005241527 0.002237125 2 6 -0.003971907 -0.004933847 0.000177194 3 1 0.000094838 -0.001155412 0.000497948 4 6 0.006043581 0.001899039 0.000138097 5 1 0.001043846 -0.000507968 0.000494243 6 6 -0.005814535 0.005524131 -0.002336362 7 6 -0.003034954 0.007420450 -0.002347212 8 8 0.001612465 -0.001103168 0.000567199 9 8 0.000441997 -0.001901699 0.000571768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007420450 RMS 0.003201024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007115315 RMS 0.001754779 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00705 0.01410 0.01656 0.02205 Eigenvalues --- 0.03081 0.13620 0.15997 0.17670 0.22718 Eigenvalues --- 0.24777 0.24994 0.28316 0.29819 0.37230 Eigenvalues --- 0.37241 0.37585 0.42781 0.55571 0.80209 Eigenvalues --- 0.99734 RFO step: Lambda=-9.82885478D-04 EMin= 5.07027541D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.02271166 RMS(Int)= 0.00105135 Iteration 2 RMS(Cart)= 0.00089732 RMS(Int)= 0.00040239 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00040239 ClnCor: largest displacement from symmetrization is 6.61D-09 for atom 5. 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 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R3 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R4 2.55775 -0.00712 0.00000 -0.02648 -0.02629 2.53145 R5 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R6 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R7 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R8 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 R9 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 A1 1.88667 -0.00420 0.00000 -0.02134 -0.02257 1.86410 A2 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A3 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A4 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A5 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A6 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A7 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A8 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A9 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A10 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A11 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A12 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A13 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 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 0.03619 -0.00099 -0.00001 -0.08668 -0.08606 -0.04986 D4 -3.12332 -0.00001 0.00002 -0.03820 -0.03849 3.12138 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.12666 0.00032 0.00000 0.03371 0.03372 -3.12280 D7 -3.12666 -0.00032 0.00000 -0.03371 -0.03372 3.12280 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.10585 -0.00082 0.00000 -0.08350 -0.08373 3.09360 D10 0.01358 0.00034 0.00003 -0.02417 -0.02390 -0.01033 D11 0.02233 -0.00054 0.00000 -0.05310 -0.05358 -0.03125 D12 -3.14143 0.00062 0.00002 0.00623 0.00625 -3.13518 D13 -0.02233 0.00054 0.00000 0.05310 0.05358 0.03125 D14 3.14143 -0.00062 -0.00002 -0.00623 -0.00625 3.13518 D15 3.10585 0.00082 0.00000 0.08350 0.08373 -3.09360 D16 -0.01358 -0.00034 -0.00003 0.02417 0.02390 0.01033 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.101167 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy=-5.169726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.223664 0.266593 0.046668 2 6 0 0.506046 2.506622 -0.010869 3 1 0 0.624310 3.589152 -0.002614 4 6 0 -0.600539 1.751674 -0.006549 5 1 0 -1.651561 2.036480 0.006270 6 6 0 1.684948 1.595817 -0.003764 7 6 0 -0.182484 0.321796 0.003525 8 8 0 2.891507 1.748054 0.001612 9 8 0 -0.764310 -0.746061 0.015883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.352874 0.000000 3 H 3.376545 1.089003 0.000000 4 C 2.352874 1.339588 2.208302 0.000000 5 H 3.376545 2.208302 2.755078 1.089003 0.000000 6 C 1.407893 1.489773 2.257950 2.290796 3.365497 7 C 1.407893 2.290796 3.365497 1.489773 2.257950 8 O 2.231246 2.503199 2.920589 3.492057 4.552217 9 O 2.231246 3.492057 4.552217 2.503199 2.920589 6 7 8 9 6 C 0.000000 7 C 2.260638 0.000000 8 O 1.216138 3.388752 0.000000 9 O 3.388752 1.216138 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 8 0 -0.032649 -0.956641 0.000000 2 6 0 0.009057 1.298498 0.669794 3 1 0 -0.006497 2.126013 1.377539 4 6 0 0.009057 1.298498 -0.669794 5 1 0 -0.006497 2.126013 -1.377539 6 6 0 0.009057 -0.118308 1.130319 7 6 0 0.009057 -0.118308 -1.130319 8 8 0 0.003550 -0.672574 2.212793 9 8 0 0.003550 -0.672574 -2.212793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4083600 2.5030213 1.8001809 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3291947374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005639 Ang= 0.65 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=5.18D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121312078330 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000332219 0.000467211 -0.003451285 2 6 0.006775572 0.010976310 -0.000610222 3 1 0.000002244 0.001768122 -0.000565793 4 6 -0.012694609 -0.002306869 -0.000534218 5 1 -0.001650105 0.000640837 -0.000559343 6 6 0.008639672 -0.002871745 0.003926134 7 6 -0.000456679 -0.009077566 0.003961642 8 8 0.002661475 0.002114429 -0.001094401 9 8 -0.002945352 -0.001710727 -0.001072514 ------------------------------------------------------------------- Cartesian Forces: Max 0.012694609 RMS 0.004613859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155355 RMS 0.003557021 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 5 DE= 3.02D-04 DEPred=-5.17D-04 R=-5.85D-01 Trust test=-5.85D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61466. Iteration 1 RMS(Cart)= 0.01424690 RMS(Int)= 0.00037553 Iteration 2 RMS(Cart)= 0.00033661 RMS(Int)= 0.00009506 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009506 ClnCor: largest displacement from symmetrization is 1.53D-09 for atom 5. 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 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R3 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R4 2.53145 0.01516 0.01616 0.00000 0.01612 2.54757 R5 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R6 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R7 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R8 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 R9 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 A1 1.86410 0.00559 0.01387 0.00000 0.01416 1.87827 A2 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A3 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A4 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A5 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A6 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A7 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A8 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A9 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A10 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A11 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A12 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A13 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 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 -0.04986 0.00140 0.05290 0.00000 0.05275 0.00289 D4 3.12138 -0.00008 0.02366 0.00000 0.02373 -3.13808 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12280 -0.00034 -0.02073 0.00000 -0.02073 3.13966 D7 3.12280 0.00034 0.02073 0.00000 0.02073 -3.13966 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.09360 0.00130 0.05147 0.00000 0.05152 -3.13806 D10 -0.01033 -0.00067 0.01469 0.00000 0.01463 0.00431 D11 -0.03125 0.00100 0.03293 0.00000 0.03305 0.00179 D12 -3.13518 -0.00097 -0.00384 0.00000 -0.00384 -3.13902 D13 0.03125 -0.00100 -0.03293 0.00000 -0.03305 -0.00179 D14 3.13518 0.00097 0.00384 0.00000 0.00384 3.13902 D15 -3.09360 -0.00130 -0.05147 0.00000 -0.05152 3.13806 D16 0.01033 0.00067 -0.01469 0.00000 -0.01463 -0.00431 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.062358 0.001800 NO RMS Displacement 0.014162 0.001200 NO Predicted change in Energy=-1.980536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.223245 0.267019 0.013670 2 6 0 0.509179 2.509645 -0.002396 3 1 0 0.624360 3.594063 -0.012285 4 6 0 -0.604452 1.749891 0.001951 5 1 0 -1.656203 2.038190 -0.003382 6 6 0 1.692867 1.592813 0.006406 7 6 0 -0.182522 0.313363 0.013727 8 8 0 2.897816 1.754646 0.009071 9 8 0 -0.772708 -0.749503 0.023399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.353619 0.000000 3 H 3.380615 1.090562 0.000000 4 C 2.353619 1.348117 2.216112 0.000000 5 H 3.380615 2.216112 2.760758 1.090562 0.000000 6 C 1.406531 1.497256 2.268713 2.302687 3.378568 7 C 1.406531 2.302687 3.378568 1.497256 2.268713 8 O 2.239920 2.505142 2.924468 3.502278 4.562854 9 O 2.239920 3.502278 4.562854 2.505142 2.924468 6 7 8 9 6 C 0.000000 7 C 2.270270 0.000000 8 O 1.215771 3.400852 0.000000 9 O 3.400852 1.215771 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 8 0 0.006564 -0.955193 0.000000 2 6 0 -0.005045 1.299809 0.674059 3 1 0 -0.006831 2.130732 1.380379 4 6 0 -0.005045 1.299809 -0.674059 5 1 0 -0.006831 2.130732 -1.380379 6 6 0 0.000775 -0.124673 1.135135 7 6 0 0.000775 -0.124673 -1.135135 8 8 0 0.000775 -0.670097 2.221695 9 8 0 0.000775 -0.670097 -2.221695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4093532 2.4825841 1.7894622 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0996113076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000201 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005439 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=3.28D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121804528567 A.U. after 10 cycles NFock= 9 Conv=0.20D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001998365 -0.002928536 0.000108568 2 6 0.000142840 0.001057512 -0.000116239 3 1 0.000055778 -0.000042154 0.000074048 4 6 -0.001037356 0.000252345 -0.000111632 5 1 0.000019298 -0.000067042 0.000074190 6 6 -0.000407209 0.002216029 0.000020362 7 6 -0.001914668 0.001187592 0.000026247 8 8 0.001976147 0.000120438 -0.000043255 9 8 -0.000833194 -0.001796184 -0.000032288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928536 RMS 0.001103931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715365 RMS 0.000833609 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00824 0.01408 0.01673 0.02209 Eigenvalues --- 0.04443 0.14506 0.16000 0.18417 0.22718 Eigenvalues --- 0.25000 0.25698 0.28314 0.31068 0.37230 Eigenvalues --- 0.37459 0.37577 0.43252 0.71814 0.80209 Eigenvalues --- 1.02472 RFO step: Lambda=-4.47991214D-05 EMin= 5.03219499D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00211277 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 2.16D-09 for atom 5. 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 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R3 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R4 2.54757 0.00128 0.00000 0.00104 0.00104 2.54861 R5 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R6 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R7 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R8 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 R9 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 A1 1.87827 -0.00051 0.00000 -0.00230 -0.00230 1.87597 A2 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A3 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A4 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A5 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A6 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A7 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A8 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A9 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A10 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A11 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A12 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A13 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 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 0.00289 -0.00002 0.00000 -0.00277 -0.00277 0.00012 D4 -3.13808 -0.00002 0.00000 -0.00381 -0.00381 3.14130 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13966 0.00003 0.00000 0.00414 0.00414 -3.13939 D7 -3.13966 -0.00003 0.00000 -0.00414 -0.00414 3.13939 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.13806 -0.00005 0.00000 -0.00542 -0.00542 3.13970 D10 0.00431 -0.00005 0.00000 -0.00672 -0.00672 -0.00241 D11 0.00179 -0.00001 0.00000 -0.00172 -0.00172 0.00008 D12 -3.13902 -0.00001 0.00000 -0.00301 -0.00302 3.14115 D13 -0.00179 0.00001 0.00000 0.00172 0.00172 -0.00008 D14 3.13902 0.00001 0.00000 0.00301 0.00302 -3.14115 D15 3.13806 0.00005 0.00000 0.00542 0.00542 -3.13970 D16 -0.00431 0.00005 0.00000 0.00672 0.00672 0.00241 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.006662 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-2.240792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.224649 0.264981 0.017195 2 6 0 0.509180 2.510124 -0.003782 3 1 0 0.624819 3.594414 -0.011185 4 6 0 -0.604905 1.750060 0.000567 5 1 0 -1.656691 2.037895 -0.002279 6 6 0 1.693810 1.594292 0.006651 7 6 0 -0.184241 0.313026 0.013983 8 8 0 2.899520 1.755954 0.007334 9 8 0 -0.774557 -0.750619 0.021676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356481 0.000000 3 H 3.383153 1.090464 0.000000 4 C 2.356481 1.348666 2.216754 0.000000 5 H 3.383153 2.216754 2.761905 1.090464 0.000000 6 C 1.409713 1.497399 2.267938 2.303994 3.379751 7 C 1.409713 2.303994 3.379751 1.497399 2.267938 8 O 2.242385 2.506516 2.924815 3.504436 4.564936 9 O 2.242385 3.504436 4.564936 2.506516 2.924815 6 7 8 9 6 C 0.000000 7 C 2.273494 0.000000 8 O 1.216500 3.404654 0.000000 9 O 3.404654 1.216500 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 8 0 -0.000636 -0.957618 0.000000 2 6 0 0.000847 1.300318 0.674333 3 1 0 -0.000399 2.130859 1.380953 4 6 0 0.000847 1.300318 -0.674333 5 1 0 -0.000399 2.130859 -1.380953 6 6 0 -0.000153 -0.123893 1.136747 7 6 0 -0.000153 -0.123893 -1.136747 8 8 0 -0.000153 -0.669867 2.223846 9 8 0 -0.000153 -0.669867 -2.223846 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4019491 2.4776479 1.7863172 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0100625605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002109 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.76D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823235514 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000298075 0.000437063 0.000026520 2 6 -0.000000308 -0.000056935 0.000146205 3 1 -0.000031464 0.000037710 -0.000080529 4 6 0.000053903 -0.000019950 0.000145993 5 1 -0.000024064 0.000042759 -0.000080558 6 6 -0.000159126 -0.000330946 -0.000103828 7 6 0.000365629 0.000027059 -0.000105876 8 8 -0.000056972 -0.000139143 0.000026442 9 8 0.000150476 0.000002384 0.000025632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437063 RMS 0.000159335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488579 RMS 0.000131116 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 6 5 7 8 DE= -1.87D-05 DEPred=-2.24D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 3.5676D-01 5.5841D-02 Trust test= 8.35D-01 RLast= 1.86D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00843 0.01409 0.01718 0.02211 Eigenvalues --- 0.04425 0.14034 0.16000 0.17834 0.22717 Eigenvalues --- 0.25000 0.25392 0.28316 0.32982 0.37230 Eigenvalues --- 0.37576 0.37595 0.47090 0.72265 0.80209 Eigenvalues --- 1.02712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.04108417D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86099 0.13901 Iteration 1 RMS(Cart)= 0.00080510 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 4.18D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R2 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R3 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R4 2.54861 -0.00007 -0.00014 0.00010 -0.00005 2.54856 R5 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R6 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R7 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R8 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 R9 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 A1 1.87597 0.00012 0.00032 -0.00005 0.00027 1.87624 A2 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A3 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A4 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A5 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A6 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A7 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A8 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A9 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A10 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A11 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A12 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A13 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 D1 -0.00012 0.00003 -0.00038 0.00068 0.00029 0.00017 D2 -3.14130 0.00001 -0.00053 0.00047 -0.00006 -3.14136 D3 0.00012 -0.00003 0.00038 -0.00068 -0.00029 -0.00017 D4 3.14130 -0.00001 0.00053 -0.00047 0.00006 3.14136 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13939 -0.00005 -0.00058 -0.00236 -0.00293 3.14086 D7 3.13939 0.00005 0.00058 0.00236 0.00293 -3.14086 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.13970 0.00003 0.00075 0.00169 0.00244 -3.14105 D10 -0.00241 0.00005 0.00093 0.00195 0.00289 0.00047 D11 0.00008 -0.00002 0.00024 -0.00042 -0.00018 -0.00011 D12 3.14115 0.00000 0.00042 -0.00016 0.00026 3.14141 D13 -0.00008 0.00002 -0.00024 0.00042 0.00018 0.00011 D14 -3.14115 0.00000 -0.00042 0.00016 -0.00026 -3.14141 D15 -3.13970 -0.00003 -0.00075 -0.00169 -0.00244 3.14105 D16 0.00241 -0.00005 -0.00093 -0.00195 -0.00289 -0.00047 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.002142 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.090459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.224367 0.265393 0.016851 2 6 0 0.509032 2.510324 -0.002722 3 1 0 0.624611 3.594652 -0.011956 4 6 0 -0.605032 1.750274 0.001626 5 1 0 -1.656842 2.038172 -0.003050 6 6 0 1.693551 1.594201 0.006675 7 6 0 -0.184062 0.313233 0.014005 8 8 0 2.899422 1.754821 0.007197 9 8 0 -0.773467 -0.750942 0.021534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356226 0.000000 3 H 3.382973 1.090510 0.000000 4 C 2.356226 1.348641 2.216740 0.000000 5 H 3.382973 2.216740 2.761836 1.090510 0.000000 6 C 1.409244 1.497483 2.268212 2.303881 3.379695 7 C 1.409244 2.303881 3.379695 1.497483 2.268212 8 O 2.241495 2.506960 2.925767 3.504461 4.565078 9 O 2.241495 3.504461 4.565078 2.506960 2.925767 6 7 8 9 6 C 0.000000 7 C 2.272963 0.000000 8 O 1.216521 3.403835 0.000000 9 O 3.403835 1.216521 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 8 0 -0.000464 -0.957002 0.000000 2 6 0 0.000317 1.300672 0.674321 3 1 0 0.001158 2.131293 1.380918 4 6 0 0.000317 1.300672 -0.674321 5 1 0 0.001158 2.131293 -1.380918 6 6 0 -0.000086 -0.123709 1.136482 7 6 0 -0.000086 -0.123709 -1.136482 8 8 0 -0.000086 -0.670634 2.223127 9 8 0 -0.000086 -0.670634 -2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0211406209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Maleic Anhydride AM1 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=2.83D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824182006 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000047206 0.000069151 -0.000007599 2 6 0.000084698 0.000006190 -0.000042104 3 1 -0.000018456 -0.000002694 0.000025610 4 6 -0.000036883 -0.000076756 -0.000041629 5 1 0.000009377 0.000016295 0.000025501 6 6 0.000058317 -0.000002018 0.000019124 7 6 -0.000019291 -0.000054965 0.000019427 8 8 -0.000029220 0.000012887 0.000000890 9 8 -0.000001336 0.000031910 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084698 RMS 0.000036832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058268 RMS 0.000022679 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 6 5 7 8 9 DE= -9.46D-07 DEPred=-1.09D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 3.5676D-01 2.1219D-02 Trust test= 8.68D-01 RLast= 7.07D-03 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00840 0.01409 0.02033 0.02210 Eigenvalues --- 0.04414 0.14564 0.16000 0.17269 0.22717 Eigenvalues --- 0.25000 0.25975 0.28316 0.33322 0.37230 Eigenvalues --- 0.37576 0.37640 0.44961 0.73313 0.80209 Eigenvalues --- 1.02420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.11892783D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78466 0.18176 0.03358 Iteration 1 RMS(Cart)= 0.00021666 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 7.18D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R2 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R3 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R4 2.54856 0.00006 -0.00002 0.00010 0.00008 2.54864 R5 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R6 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R7 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R8 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 R9 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 A1 1.87624 0.00006 0.00002 0.00017 0.00019 1.87643 A2 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A3 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A4 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A5 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A6 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A7 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A8 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A9 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A10 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A11 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A12 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A13 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 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 -0.00017 0.00001 0.00016 0.00007 0.00023 0.00006 D4 3.14136 0.00001 0.00011 0.00020 0.00032 -3.14150 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14086 0.00002 0.00049 0.00034 0.00083 -3.14149 D7 -3.14086 -0.00002 -0.00049 -0.00034 -0.00083 3.14149 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14105 -0.00001 -0.00034 -0.00026 -0.00060 3.14154 D10 0.00047 -0.00001 -0.00040 -0.00009 -0.00049 -0.00001 D11 -0.00011 0.00000 0.00010 0.00004 0.00014 0.00003 D12 3.14141 0.00001 0.00004 0.00021 0.00026 -3.14152 D13 0.00011 0.00000 -0.00010 -0.00004 -0.00014 -0.00003 D14 -3.14141 -0.00001 -0.00004 -0.00021 -0.00026 3.14152 D15 3.14105 0.00001 0.00034 0.00026 0.00060 -3.14154 D16 -0.00047 0.00001 0.00040 0.00009 0.00049 0.00001 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-6.280486D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4092 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4092 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3486 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.4975 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4975 -DE/DX = 0.0 ! ! R8 R(6,8) 1.2165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.2165 -DE/DX = 0.0 ! ! A1 A(6,1,7) 107.5006 -DE/DX = 0.0001 ! ! A2 A(3,2,4) 130.3873 -DE/DX = 0.0 ! ! A3 A(3,2,6) 121.6363 -DE/DX = 0.0 ! ! A4 A(4,2,6) 107.9764 -DE/DX = 0.0 ! ! A5 A(2,4,5) 130.3873 -DE/DX = 0.0 ! ! A6 A(2,4,7) 107.9764 -DE/DX = 0.0 ! ! A7 A(5,4,7) 121.6363 -DE/DX = 0.0 ! ! A8 A(1,6,2) 108.2733 -DE/DX = 0.0 ! ! A9 A(1,6,8) 117.0335 -DE/DX = 0.0 ! ! A10 A(2,6,8) 134.6932 -DE/DX = 0.0 ! ! A11 A(1,7,4) 108.2733 -DE/DX = 0.0 ! ! A12 A(1,7,9) 117.0335 -DE/DX = 0.0 ! ! A13 A(4,7,9) 134.6932 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 0.0098 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 180.0131 -DE/DX = 0.0 ! ! D3 D(6,1,7,4) -0.0098 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -180.0131 -DE/DX = 0.0 ! ! D5 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(3,2,4,7) -180.0418 -DE/DX = 0.0 ! ! D7 D(6,2,4,5) 180.0418 -DE/DX = 0.0 ! ! D8 D(6,2,4,7) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) 180.0313 -DE/DX = 0.0 ! ! D10 D(3,2,6,8) 0.0271 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) -0.0061 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) -180.0103 -DE/DX = 0.0 ! ! D13 D(2,4,7,1) 0.0061 -DE/DX = 0.0 ! ! D14 D(2,4,7,9) 180.0103 -DE/DX = 0.0 ! ! D15 D(5,4,7,1) -180.0313 -DE/DX = 0.0 ! ! D16 D(5,4,7,9) -0.0271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.224367 0.265393 0.016851 2 6 0 0.509032 2.510324 -0.002722 3 1 0 0.624611 3.594652 -0.011956 4 6 0 -0.605032 1.750274 0.001626 5 1 0 -1.656842 2.038172 -0.003050 6 6 0 1.693551 1.594201 0.006675 7 6 0 -0.184062 0.313233 0.014005 8 8 0 2.899422 1.754821 0.007197 9 8 0 -0.773467 -0.750942 0.021534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356226 0.000000 3 H 3.382973 1.090510 0.000000 4 C 2.356226 1.348641 2.216740 0.000000 5 H 3.382973 2.216740 2.761836 1.090510 0.000000 6 C 1.409244 1.497483 2.268212 2.303881 3.379695 7 C 1.409244 2.303881 3.379695 1.497483 2.268212 8 O 2.241495 2.506960 2.925767 3.504461 4.565078 9 O 2.241495 3.504461 4.565078 2.506960 2.925767 6 7 8 9 6 C 0.000000 7 C 2.272963 0.000000 8 O 1.216521 3.403835 0.000000 9 O 3.403835 1.216521 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 8 0 -0.000464 -0.957002 0.000000 2 6 0 0.000317 1.300672 0.674321 3 1 0 0.001158 2.131293 1.380918 4 6 0 0.000317 1.300672 -0.674321 5 1 0 0.001158 2.131293 -1.380918 6 6 0 -0.000086 -0.123709 1.136482 7 6 0 -0.000086 -0.123709 -1.136482 8 8 0 -0.000086 -0.670634 2.223127 9 8 0 -0.000086 -0.670634 -2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.56144 -1.46441 -1.39465 -1.28151 -0.99102 Alpha occ. eigenvalues -- -0.85098 -0.84154 -0.69441 -0.65604 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56431 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13332 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252183 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153072 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153072 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687737 7 C 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 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.687737 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.223933 Mulliken charges: 1 1 O -0.252183 2 C -0.153072 3 H 0.190833 4 C -0.153072 5 H 0.190833 6 C 0.312263 7 C 0.312263 8 O -0.223933 9 O -0.223933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252183 2 C 0.037761 4 C 0.037761 6 C 0.312263 7 C 0.312263 8 O -0.223933 9 O -0.223933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 4.5778 Z= 0.0000 Tot= 4.5778 N-N= 1.770211406209D+02 E-N=-3.014766396180D+02 KE=-2.375808719529D+01 Symmetry A' KE=-1.466707069217D+01 Symmetry A" KE=-9.091016503116D+00 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RAM1|ZDO|C4H2O3|AM2912|23-Jan-2015 |0||# opt am1 geom=connectivity||Maleic Anhydride AM1 Opt||0,1|O,1.224 3667757,0.2653929231,0.0168511458|C,0.5090323122,2.5103239095,-0.00272 24747|H,0.6246114727,3.5946521628,-0.0119555946|C,-0.6050315773,1.7502 739044,0.0016264096|H,-1.6568416526,2.0381718964,-0.003049664|C,1.6935 511119,1.5942009114,0.0066751571|C,-0.1840619091,0.3132332759,0.014004 6485|O,2.8994223816,1.7548205908,0.0071969262|O,-0.773467168,-0.750942 0925,0.0215344986||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1218242|R MSD=4.840e-009|RMSF=3.683e-005|Dipole=-1.0150122,1.4877009,-0.014123|P G=CS [SG(O1),X(C4H2O2)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 23 14:34:06 2015.