Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Malei c_Anhydride_AM1(opt).chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt am1 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 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=1,24=100,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------- Maleic Anhydride (AM1 Opt) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84626 1.60652 0.30555 O 0.5868 1.50131 0.4905 C 0.99506 2.87893 0.30493 C -0.14376 3.72868 -0.26997 C -1.23866 2.97207 -0.2696 H -0.07437 4.74457 -0.59868 H -2.2136 3.2663 -0.59795 O 2.13926 3.32262 0.58336 O -1.66577 0.69324 0.58465 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 -0.846264 1.606523 0.305552 2 8 0 0.586804 1.501307 0.490495 3 6 0 0.995064 2.878930 0.304925 4 6 0 -0.143757 3.728677 -0.269973 5 6 0 -1.238660 2.972069 -0.269601 6 1 0 -0.074368 4.744569 -0.598681 7 1 0 -2.213603 3.266300 -0.597953 8 8 0 2.139261 3.322619 0.583356 9 8 0 -1.665770 0.693241 0.584651 --------------------------------------------------------------------- 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) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.154068775923 -0.307346972821 -2.114786341086 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 1.093527519533 -1.770430269027 0.000000000000 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.154068775923 -0.307346972821 2.114786341086 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.846267891860 2.272301780814 1.257508564369 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.846267891860 2.272301780814 -1.257508564369 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -1.453465555041 3.782665149314 2.456935788013 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 22 - 22 -1.453465555041 3.782665149314 -2.456935788013 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 23 - 26 0.154068775923 -1.061334109416 4.370121478925 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 0.154068775923 -1.061334109416 -4.370121478925 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 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 174.8926020802 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) = -0.940299862621E-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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.52664 -1.42769 -1.37527 -1.28921 -0.96817 1 1 C 1S 0.39982 -0.32224 0.08950 -0.02061 0.38682 2 1PX 0.01348 -0.00029 -0.02988 0.08552 -0.01959 3 1PY -0.02444 0.05774 -0.02250 -0.19429 0.11112 4 1PZ 0.07536 0.19022 -0.28744 -0.01324 0.09926 5 2 O 1S 0.54906 0.00000 -0.43817 0.51731 0.00000 6 1PX -0.08735 0.00000 0.04269 -0.01541 0.00000 7 1PY 0.13929 0.00000 -0.08230 0.00584 0.00000 8 1PZ 0.00000 0.09346 0.00000 0.00000 -0.24636 9 3 C 1S 0.39982 0.32224 0.08950 -0.02061 -0.38682 10 1PX 0.01348 0.00029 -0.02988 0.08552 0.01959 11 1PY -0.02444 -0.05774 -0.02250 -0.19429 -0.11112 12 1PZ -0.07536 0.19022 0.28744 0.01324 0.09926 13 4 C 1S 0.29323 0.06680 -0.06644 -0.50694 -0.33419 14 1PX 0.03326 0.01308 -0.00579 -0.00008 -0.03358 15 1PY -0.08443 -0.03757 0.00321 0.00548 0.08215 16 1PZ -0.06774 0.04767 0.05478 0.14828 -0.19070 17 5 C 1S 0.29323 -0.06680 -0.06644 -0.50694 0.33419 18 1PX 0.03326 -0.01308 -0.00579 -0.00008 0.03358 19 1PY -0.08443 0.03757 0.00321 0.00548 -0.08215 20 1PZ 0.06774 0.04767 -0.05478 -0.14828 -0.19070 21 6 H 1S 0.07072 0.02519 -0.00954 -0.15749 -0.16205 22 7 H 1S 0.07072 -0.02519 -0.00954 -0.15749 0.16205 23 8 O 1S 0.23380 0.55934 0.53206 0.12213 0.31018 24 1PX 0.00049 -0.00083 -0.00496 0.01595 0.00820 25 1PY 0.02929 0.05781 0.05217 -0.02597 -0.06948 26 1PZ -0.10056 -0.16468 -0.11955 -0.02721 0.11896 27 9 O 1S 0.23380 -0.55934 0.53206 0.12213 -0.31018 28 1PX 0.00049 0.00083 -0.00496 0.01595 -0.00820 29 1PY 0.02929 -0.05781 0.05217 -0.02597 0.06948 30 1PZ 0.10056 -0.16468 0.11955 0.02721 0.11896 6 7 8 9 10 O O O O O Eigenvalues -- -0.85697 -0.83362 -0.69214 -0.65117 -0.64242 1 1 C 1S 0.36233 -0.18713 -0.09594 0.10261 -0.00825 2 1PX -0.04549 -0.15404 0.00228 -0.11734 0.30131 3 1PY 0.08387 0.29140 0.05635 0.09462 0.27185 4 1PZ 0.05874 -0.10759 0.30977 -0.29536 -0.05445 5 2 O 1S -0.33077 0.00000 -0.13704 0.00000 0.06952 6 1PX -0.14579 0.00000 -0.13555 0.00000 0.55855 7 1PY 0.23573 0.00000 0.28565 0.00000 0.21045 8 1PZ 0.00000 0.51811 0.00000 0.37338 0.00000 9 3 C 1S 0.36233 0.18713 -0.09594 -0.10261 -0.00825 10 1PX -0.04549 0.15404 0.00228 0.11734 0.30131 11 1PY 0.08387 -0.29140 0.05635 -0.09462 0.27185 12 1PZ -0.05874 -0.10759 -0.30977 -0.29536 0.05445 13 4 C 1S -0.18135 -0.28929 -0.03856 0.17409 0.00044 14 1PX 0.11380 0.02046 0.07921 -0.04203 0.19527 15 1PY -0.29804 -0.03952 -0.17387 0.13324 -0.00362 16 1PZ 0.13622 -0.17673 -0.19911 0.09108 0.09314 17 5 C 1S -0.18135 0.28929 -0.03856 -0.17409 0.00044 18 1PX 0.11380 -0.02046 0.07921 0.04203 0.19527 19 1PY -0.29804 0.03952 -0.17387 -0.13324 -0.00362 20 1PZ -0.13622 -0.17673 0.19911 0.09108 -0.09314 21 6 H 1S -0.16902 -0.20703 -0.19219 0.20418 -0.00095 22 7 H 1S -0.16902 0.20703 -0.19219 -0.20418 -0.00095 23 8 O 1S -0.22105 -0.12262 0.26537 0.20715 0.02325 24 1PX -0.01772 0.06760 0.00536 0.09302 0.22649 25 1PY 0.07843 -0.09548 -0.15876 -0.25527 0.20085 26 1PZ -0.16102 -0.14851 0.34937 0.30539 0.11282 27 9 O 1S -0.22105 0.12262 0.26537 -0.20715 0.02325 28 1PX -0.01772 -0.06760 0.00536 -0.09302 0.22649 29 1PY 0.07843 0.09548 -0.15876 0.25527 0.20085 30 1PZ 0.16102 -0.14851 -0.34937 0.30539 -0.11282 11 12 13 14 15 O O O O O Eigenvalues -- -0.60767 -0.58016 -0.56632 -0.54659 -0.48329 1 1 C 1S 0.06103 0.04000 -0.12471 0.01660 -0.00112 2 1PX 0.26427 -0.01243 0.05268 -0.37633 -0.10453 3 1PY -0.25771 0.02667 -0.27014 -0.15457 -0.05671 4 1PZ 0.03142 0.16595 -0.22953 0.09124 0.00639 5 2 O 1S -0.21748 -0.09291 0.00000 0.00000 0.00199 6 1PX -0.04829 -0.20357 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0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.66689 7 1PY 0.00000 1.44694 8 1PZ 0.00000 0.00000 1.17724 9 3 C 1S 0.00000 0.00000 0.00000 1.26757 10 1PX 0.00000 0.00000 0.00000 0.00000 0.74514 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.83605 12 1PZ 0.00000 0.85318 13 4 C 1S 0.00000 0.00000 1.24967 14 1PX 0.00000 0.00000 0.00000 0.97571 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96056 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96696 17 5 C 1S 0.00000 1.24967 18 1PX 0.00000 0.00000 0.97571 19 1PY 0.00000 0.00000 0.00000 0.96056 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96696 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.80940 22 7 H 1S 0.00000 0.80940 23 8 O 1S 0.00000 0.00000 1.92069 24 1PX 0.00000 0.00000 0.00000 1.45477 25 1PY 0.00000 0.00000 0.00000 0.00000 1.73807 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12566 27 9 O 1S 0.00000 1.92069 28 1PX 0.00000 0.00000 1.45477 29 1PY 0.00000 0.00000 0.00000 1.73807 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.12566 Gross orbital populations: 1 1 1 C 1S 1.26757 2 1PX 0.74514 3 1PY 0.83605 4 1PZ 0.85318 5 2 O 1S 1.90204 6 1PX 1.66689 7 1PY 1.44694 8 1PZ 1.17724 9 3 C 1S 1.26757 10 1PX 0.74514 11 1PY 0.83605 12 1PZ 0.85318 13 4 C 1S 1.24967 14 1PX 0.97571 15 1PY 0.96056 16 1PZ 0.96696 17 5 C 1S 1.24967 18 1PX 0.97571 19 1PY 0.96056 20 1PZ 0.96696 21 6 H 1S 0.80940 22 7 H 1S 0.80940 23 8 O 1S 1.92069 24 1PX 1.45477 25 1PY 1.73807 26 1PZ 1.12566 27 9 O 1S 1.92069 28 1PX 1.45477 29 1PY 1.73807 30 1PZ 1.12566 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 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 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 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2780 Y= 3.7911 Z= 0.0000 Tot= 4.0007 N-N= 1.748926020802D+02 E-N=-2.976708505153D+02 KE=-2.353655286043D+01 Symmetry A' KE=-1.458147197516D+01 Symmetry A" KE=-8.955080885261D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.526637 -1.262645 2 O -1.427692 -1.149419 3 O -1.375270 -1.093026 4 O -1.289212 -1.071863 5 O -0.968171 -0.818154 6 O -0.856967 -0.719380 7 O -0.833619 -0.697763 8 O -0.692138 -0.575409 9 O -0.651170 -0.541757 10 O -0.642423 -0.518283 11 O -0.607666 -0.482700 12 O -0.580158 -0.467164 13 O -0.566320 -0.459437 14 O -0.546589 -0.456162 15 O -0.483285 -0.380075 16 O -0.448411 -0.349845 17 O -0.445703 -0.354848 18 O -0.441497 -0.370346 19 V -0.057215 -0.253932 20 V 0.015602 -0.199816 21 V 0.025558 -0.209269 22 V 0.026835 -0.196251 23 V 0.049716 -0.223549 24 V 0.080423 -0.150363 25 V 0.124381 -0.143332 26 V 0.126022 -0.231505 27 V 0.139035 -0.192627 28 V 0.157574 -0.078979 29 V 0.195593 -0.057442 30 V 0.199059 -0.048861 Total kinetic energy from orbitals=-2.353655286043D+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 -0.053245442 -0.042730472 0.003116264 2 8 -0.039949204 0.057808532 -0.005773474 3 6 0.058799756 0.034695752 0.003078129 4 6 0.022731086 -0.027509018 0.015287833 5 6 0.017700465 -0.030985311 0.015289545 6 1 0.011679523 0.013954975 -0.002024411 7 1 -0.017184385 -0.005990757 -0.002014587 8 8 -0.072623301 -0.049622747 -0.013455023 9 8 0.072091503 0.050379047 -0.013504277 ------------------------------------------------------------------- Cartesian Forces: Max 0.072623301 RMS 0.035398521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086505666 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=-4.97796040D-02 EMin= 5.49489440D-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 1.26D-08 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 0.193153 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 -0.862815 1.631867 0.291298 2 8 0 0.521896 1.595239 0.495989 3 6 0 0.977204 2.903370 0.290672 4 6 0 -0.133062 3.732401 -0.264146 5 6 0 -1.245923 2.963384 -0.263767 6 1 0 -0.010952 4.760336 -0.593543 7 1 0 -2.250774 3.212559 -0.592781 8 8 0 2.106692 3.225660 0.583900 9 8 0 -1.563558 0.689419 0.585150 --------------------------------------------------------------------- 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): 6.5968397 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 177.3739109379 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\am5713\Desktop\Computational TS\Maleic Anhydride\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) = -0.117599020765 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9951 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015344346 0.006894078 -0.007419613 2 8 0.003795290 -0.005488074 0.008475423 3 6 -0.001025971 0.016788458 -0.007424486 4 6 -0.014894348 -0.004243211 -0.002653801 5 6 0.009234788 0.012430666 -0.002662013 6 1 0.003083312 0.002429624 0.000288429 7 1 -0.003362834 -0.002024836 0.000290623 8 8 0.017487013 -0.007706231 0.005549918 9 8 0.001027095 -0.019080474 0.005555520 ------------------------------------------------------------------- Cartesian Forces: Max 0.019080474 RMS 0.008838348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016660862 RMS 0.006828873 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-02 DEPred=-2.71D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5189D-01 Trust test= 8.70D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00537 0.00806 0.01397 0.01578 Eigenvalues --- 0.02157 0.15783 0.16000 0.21105 0.22681 Eigenvalues --- 0.24753 0.24984 0.28248 0.30337 0.37112 Eigenvalues --- 0.37230 0.37468 0.42165 0.56786 0.80209 Eigenvalues --- 1.01211 RFO step: Lambda=-7.05939179D-03 EMin= 5.18465465D-03 Quartic linear search produced a step of 0.01831. Iteration 1 RMS(Cart)= 0.05580318 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 1.52D-08 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 0.183285 0.001800 NO RMS Displacement 0.056279 0.001200 NO Predicted change in Energy=-4.080620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888414 1.632501 0.292584 2 8 0 0.484801 1.648968 0.592979 3 6 0 0.985664 2.927539 0.291946 4 6 0 -0.144369 3.751994 -0.262425 5 6 0 -1.260252 2.980889 -0.262045 6 1 0 0.000028 4.779591 -0.601290 7 1 0 -2.272672 3.209095 -0.600516 8 8 0 2.152814 3.160454 0.540144 9 8 0 -1.518895 0.623205 0.541394 --------------------------------------------------------------------- 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 1.7793274 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 176.8608583960 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\am5713\Desktop\Computational TS\Maleic Anhydride\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) = -0.121340470698 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004462987 0.010660711 -0.001458437 2 8 0.003581659 -0.005182015 0.002196912 3 6 -0.008394371 0.007944020 -0.001457099 4 6 -0.006080968 -0.009265556 -0.000552278 5 6 0.010817000 0.002411391 -0.000558029 6 1 0.000133642 -0.001105004 0.001370533 7 1 0.000986981 -0.000515324 0.001370243 8 8 0.001021190 -0.002949767 -0.000455688 9 8 0.002397854 -0.001998456 -0.000456156 ------------------------------------------------------------------- Cartesian Forces: Max 0.010817000 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=-1.80915911D-03 EMin= 4.51484445D-03 Quartic linear search produced a step of 0.07584. Iteration 1 RMS(Cart)= 0.04577963 RMS(Int)= 0.00452117 Iteration 2 RMS(Cart)= 0.00358061 RMS(Int)= 0.00250492 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00250489 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00250489 ClnCor: largest displacement from symmetrization is 4.98D-09 for atom 7. 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 0.119936 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 6 0 -0.905552 1.661935 0.338848 2 8 0 0.467708 1.673725 0.637683 3 6 0 0.964214 2.953992 0.338211 4 6 0 -0.150594 3.752471 -0.258971 5 6 0 -1.258495 2.986882 -0.258594 6 1 0 0.007109 4.773763 -0.609898 7 1 0 -2.269728 3.200408 -0.609123 8 8 0 2.160873 3.112404 0.476689 9 8 0 -1.476829 0.598655 0.477927 --------------------------------------------------------------------- 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 4.562561 0.000000 9 O 4.562561 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 0.199602 1.286543 0.673345 5 6 0 0.199602 1.286543 -0.673345 6 1 0 0.356037 2.100091 1.383784 7 1 0 0.356037 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): 6.3803862 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 177.2498365837 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\am5713\Desktop\Computational TS\Maleic Anhydride\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) = -0.120161189604 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004064499 -0.003264020 -0.013319853 2 8 0.001486641 -0.002146185 0.010489240 3 6 0.001609697 -0.004960354 -0.013319017 4 6 0.000684425 0.006262779 0.003550732 5 6 -0.006098523 0.001575580 0.003553040 6 1 -0.000485592 -0.000496544 -0.000359276 7 1 0.000636011 0.000278514 -0.000359658 8 8 0.003722370 0.004602865 0.004880806 9 8 -0.005619528 -0.001852636 0.004883986 ------------------------------------------------------------------- Cartesian Forces: Max 0.013319853 RMS 0.005268968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005473391 RMS 0.002726511 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.18D-03 DEPred=-1.06D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.16D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69764. Iteration 1 RMS(Cart)= 0.03218863 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 2.06D-09 for atom 7. 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 0.083028 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 6 0 -0.893331 1.641560 0.306899 2 8 0 0.479868 1.656114 0.606830 3 6 0 0.978936 2.935346 0.306261 4 6 0 -0.146316 3.752271 -0.261470 5 6 0 -1.259821 2.982809 -0.261091 6 1 0 0.002230 4.777988 -0.603956 7 1 0 -2.271952 3.206468 -0.603182 8 8 0 2.156589 3.146829 0.520616 9 8 0 -1.507494 0.614850 0.521863 --------------------------------------------------------------------- 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 -0.005572 1.300615 0.676750 5 6 0 -0.005572 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 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 176.9624375593 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\am5713\Desktop\Computational TS\Maleic Anhydride\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) = -0.121614554675 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002202111 0.006143580 -0.005214458 2 8 0.002829205 -0.004091971 0.004536471 3 6 -0.004970323 0.004230671 -0.005213515 4 6 -0.004060247 -0.004787408 0.000863372 5 6 0.005914274 0.002105253 0.000859977 6 1 -0.000054740 -0.000930776 0.000850048 7 1 0.000890386 -0.000277668 0.000849726 8 8 0.001409618 -0.000793082 0.001233991 9 8 0.000243938 -0.001598598 0.001234388 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143580 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 0.007115316 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=-9.82885258D-04 EMin= 5.07027605D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.02271165 RMS(Int)= 0.00105135 Iteration 2 RMS(Cart)= 0.00089733 RMS(Int)= 0.00040239 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00040239 ClnCor: largest displacement from symmetrization is 1.65D-08 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 2.83829 -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 0.094472 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy=-5.169725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889377 1.649163 0.287217 2 8 0 0.468944 1.671947 0.656822 3 6 0 0.970416 2.934330 0.286584 4 6 0 -0.148336 3.742950 -0.273728 5 6 0 -1.250394 2.981398 -0.273353 6 1 0 -0.001724 4.775571 -0.586979 7 1 0 -2.268285 3.209316 -0.586207 8 8 0 2.149163 3.132747 0.510588 9 8 0 -1.491700 0.616813 0.511828 --------------------------------------------------------------------- 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 2.208302 7 H 2.257950 3.376545 3.365497 2.208302 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 0.003551 -0.672574 2.212793 9 8 0 0.003551 -0.672574 -2.212793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4083600 2.5030213 1.8001809 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3291946682 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\am5713\Desktop\Computational TS\Maleic Anhydride\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) = -0.121312078702 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001611779 -0.007349275 0.006457216 2 8 0.000464354 -0.000673653 -0.003401555 3 6 0.007447362 -0.001089166 0.006454132 4 6 0.007073955 0.010491783 -0.002577151 5 6 -0.012316583 -0.002907596 -0.002570551 6 1 0.000183340 0.001493407 -0.001087429 7 1 -0.001462249 0.000356260 -0.001086869 8 8 0.002902746 0.001768429 -0.001094846 9 8 -0.002681146 -0.002090190 -0.001092946 ------------------------------------------------------------------- Cartesian Forces: Max 0.012316583 RMS 0.004613858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155351 RMS 0.003557020 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 5 DE= 3.02D-04 DEPred=-5.17D-04 R=-5.85D-01 Trust test=-5.85D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61466. Iteration 1 RMS(Cart)= 0.01424689 RMS(Int)= 0.00037553 Iteration 2 RMS(Cart)= 0.00033661 RMS(Int)= 0.00009506 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009506 ClnCor: largest displacement from symmetrization is 1.08D-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 2.81526 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 0.057854 0.001800 NO RMS Displacement 0.014162 0.001200 NO Predicted change in Energy=-1.980536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891959 1.644435 0.299307 2 8 0 0.475945 1.661800 0.626207 3 6 0 0.975758 2.935078 0.298671 4 6 0 -0.147090 3.748654 -0.266200 5 6 0 -1.256166 2.982252 -0.265823 6 1 0 0.000643 4.777136 -0.597447 7 1 0 -2.270591 3.207653 -0.596674 8 8 0 2.153839 3.141642 0.516743 9 8 0 -1.501671 0.615587 0.517987 --------------------------------------------------------------------- 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 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 177.0996112962 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\am5713\Desktop\Computational TS\Maleic Anhydride\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) = -0.121804528571 A.U. after 10 cycles NFock= 9 Conv=0.20D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001834411 0.001049238 -0.000781700 2 8 0.001832221 -0.002650718 0.001482644 3 6 -0.000333118 0.002086671 -0.000782211 4 6 0.000197687 0.000970274 -0.000414408 5 6 -0.000977681 0.000158064 -0.000414008 6 1 0.000036439 -0.000013845 0.000094084 7 1 0.000000108 -0.000038950 0.000094096 8 8 0.001938302 0.000186327 0.000360275 9 8 -0.000859547 -0.001747061 0.000361227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650718 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=-4.47991143D-05 EMin= 5.03219563D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00211276 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 3.98D-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 2.82940 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 0.007958 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-2.240792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893702 1.644122 0.299268 2 8 0 0.476460 1.661057 0.630418 3 6 0 0.976667 2.936597 0.298632 4 6 0 -0.146765 3.748665 -0.267630 5 6 0 -1.256292 2.981951 -0.267252 6 1 0 0.000855 4.777839 -0.596445 7 1 0 -2.271323 3.207704 -0.595671 8 8 0 2.155928 3.142401 0.515103 9 8 0 -1.503121 0.613900 0.516348 --------------------------------------------------------------------- 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): 6.4019491 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 177.0100625604 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\am5713\Desktop\Computational TS\Maleic Anhydride\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 6 0.000380712 0.000007759 -0.000024996 2 8 -0.000282860 0.000409243 -0.000181897 3 6 -0.000141897 -0.000353378 -0.000024818 4 6 -0.000034822 -0.000007252 0.000152815 5 6 0.000019168 0.000030056 0.000152797 6 1 -0.000011438 0.000008628 -0.000093229 7 1 -0.000004069 0.000013721 -0.000093231 8 8 -0.000065697 -0.000125771 0.000056315 9 8 0.000140902 0.000016995 0.000056245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409243 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=-1.04108455D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86099 0.13901 Iteration 1 RMS(Cart)= 0.00080511 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 7. 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 2.82967 -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 -0.00047 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 0.00047 -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 0.002119 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.090461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893526 1.644333 0.299262 2 8 0 0.476275 1.661325 0.629907 3 6 0 0.976407 2.936507 0.298626 4 6 0 -0.147139 3.749185 -0.266751 5 6 0 -1.256646 2.982486 -0.266374 6 1 0 0.000833 4.777810 -0.597277 7 1 0 -2.271288 3.207713 -0.596504 8 8 0 2.155829 3.141279 0.515319 9 8 0 -1.502037 0.613596 0.516564 --------------------------------------------------------------------- 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 -0.000464 -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 0.001158 2.131293 1.380918 7 1 0 0.001158 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): 6.3988171 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 177.0211406190 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\am5713\Desktop\Computational TS\Maleic Anhydride\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) = -0.121824182005 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024834 -0.000046676 0.000031230 2 8 -0.000042154 0.000060983 -0.000039651 3 6 0.000052456 0.000006734 0.000031204 4 6 0.000092130 -0.000003887 -0.000021951 5 6 -0.000028954 -0.000087559 -0.000021910 6 1 -0.000023801 0.000004819 0.000020348 7 1 0.000003918 0.000023974 0.000020339 8 8 -0.000028265 0.000011211 -0.000009800 9 8 -0.000000496 0.000030401 -0.000009809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092130 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=-4.11893296D-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 2.28D-11 for atom 7. 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 2.82983 -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 0.000502 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-6.280505D-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) -0.0098 -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) 0.0098 -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 -0.893526 1.644333 0.299262 2 8 0 0.476275 1.661325 0.629907 3 6 0 0.976407 2.936507 0.298626 4 6 0 -0.147139 3.749185 -0.266751 5 6 0 -1.256646 2.982486 -0.266374 6 1 0 0.000833 4.777810 -0.597277 7 1 0 -2.271288 3.207713 -0.596504 8 8 0 2.155829 3.141279 0.515319 9 8 0 -1.502037 0.613596 0.516564 --------------------------------------------------------------------- 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 -0.000464 -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 0.001158 2.131293 1.380918 7 1 0 0.001158 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): 6.3988171 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56144 -1.46441 -1.39465 -1.28151 -0.99102 1 1 C 1S 0.40455 -0.33282 0.07220 -0.05493 0.37788 2 1PX -0.00001 0.00000 0.00002 -0.00008 0.00002 3 1PY -0.04655 0.09097 -0.06959 -0.21782 0.13009 4 1PZ 0.07255 0.17979 -0.29498 0.03272 0.11478 5 2 O 1S 0.54756 0.00000 -0.38791 0.55114 0.00000 6 1PX 0.00007 0.00000 -0.00003 0.00001 0.00000 7 1PY 0.16428 0.00000 -0.10300 0.00660 0.00000 8 1PZ 0.00000 0.11957 0.00000 0.00000 -0.25326 9 3 C 1S 0.40455 0.33282 0.07220 -0.05493 -0.37788 10 1PX -0.00001 0.00000 0.00002 -0.00008 -0.00002 11 1PY -0.04655 -0.09097 -0.06959 -0.21782 -0.13009 12 1PZ -0.07255 0.17979 0.29498 -0.03272 0.11478 13 4 C 1S 0.26694 0.06196 -0.14198 -0.50241 -0.33848 14 1PX -0.00002 -0.00001 0.00001 -0.00002 0.00001 15 1PY -0.09483 -0.03898 0.01928 0.01299 0.09716 16 1PZ -0.05789 0.04408 0.07203 0.13222 -0.19147 17 5 C 1S 0.26694 -0.06196 -0.14198 -0.50241 0.33848 18 1PX -0.00002 0.00001 0.00001 -0.00002 -0.00001 19 1PY -0.09483 0.03898 0.01928 0.01299 -0.09716 20 1PZ 0.05789 0.04408 -0.07203 -0.13222 -0.19147 21 6 H 1S 0.06082 0.02371 -0.02790 -0.15209 -0.16126 22 7 H 1S 0.06082 -0.02371 -0.02790 -0.15209 0.16126 23 8 O 1S 0.25406 0.54811 0.52790 0.03931 0.30555 24 1PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 25 1PY 0.04434 0.08321 0.07061 -0.03756 -0.07305 26 1PZ -0.10815 -0.16210 -0.11059 -0.02034 0.09832 27 9 O 1S 0.25406 -0.54811 0.52790 0.03931 -0.30555 28 1PX 0.00000 0.00000 0.00000 -0.00002 0.00001 29 1PY 0.04434 -0.08321 0.07061 -0.03756 0.07305 30 1PZ 0.10815 -0.16210 0.11059 0.02034 0.09832 6 7 8 9 10 O O O O O Eigenvalues -- -0.85098 -0.84154 -0.69441 -0.65604 -0.65400 1 1 C 1S -0.15771 0.35074 -0.08572 -0.00001 -0.11529 2 1PX 0.00013 0.00003 -0.00010 0.42413 -0.00007 3 1PY 0.32727 0.11040 0.06890 -0.00019 -0.09780 4 1PZ -0.14888 0.03163 0.29451 0.00016 0.31289 5 2 O 1S 0.00000 -0.31374 -0.14817 -0.00011 0.00000 6 1PX 0.00000 0.00011 0.00000 0.57703 0.00000 7 1PY 0.00000 0.26369 0.33094 -0.00003 0.00000 8 1PZ 0.52416 0.00000 0.00000 0.00000 -0.33117 9 3 C 1S 0.15771 0.35074 -0.08572 -0.00001 0.11529 10 1PX -0.00013 0.00003 -0.00010 0.42413 0.00007 11 1PY -0.32727 0.11040 0.06890 -0.00019 0.09780 12 1PZ -0.14888 -0.03163 -0.29451 -0.00016 0.31289 13 4 C 1S -0.27791 -0.19300 -0.05148 -0.00004 -0.17554 14 1PX -0.00005 -0.00014 -0.00020 0.19777 -0.00008 15 1PY -0.03526 -0.32182 -0.20811 -0.00006 -0.12324 16 1PZ -0.17211 0.15934 -0.19726 -0.00003 -0.08968 17 5 C 1S 0.27791 -0.19300 -0.05148 -0.00004 0.17554 18 1PX 0.00005 -0.00014 -0.00020 0.19777 0.00008 19 1PY 0.03526 -0.32182 -0.20811 -0.00006 0.12324 20 1PZ -0.17211 -0.15934 0.19726 0.00003 -0.08968 21 6 H 1S -0.19460 -0.15909 -0.20519 0.00002 -0.19294 22 7 H 1S 0.19460 -0.15909 -0.20519 0.00002 0.19294 23 8 O 1S -0.14481 -0.22392 0.26534 0.00005 -0.22020 24 1PX -0.00006 0.00001 -0.00007 0.33840 0.00006 25 1PY -0.09934 0.12019 -0.21064 -0.00021 0.35115 26 1PZ -0.17799 -0.15397 0.30608 -0.00002 -0.24767 27 9 O 1S 0.14481 -0.22392 0.26534 0.00005 0.22020 28 1PX 0.00006 0.00001 -0.00007 0.33840 -0.00006 29 1PY 0.09934 0.12019 -0.21064 -0.00021 -0.35115 30 1PZ -0.17799 0.15397 -0.30608 0.00002 -0.24767 11 12 13 14 15 O O O O O Eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56431 -0.47707 1 1 C 1S -0.03724 0.04788 0.13214 -0.00019 0.00001 2 1PX 0.00017 -0.00014 -0.00053 -0.42317 -0.09803 3 1PY 0.34137 -0.08144 0.27339 -0.00024 0.00004 4 1PZ -0.01695 0.17682 0.20788 -0.00035 0.00001 5 2 O 1S 0.19946 -0.16285 0.00000 0.00000 -0.00001 6 1PX -0.00006 -0.00003 0.00000 0.00000 0.75596 7 1PY -0.20569 0.43975 0.00000 0.00000 -0.00027 8 1PZ 0.00000 0.00000 -0.07647 0.00011 0.00000 9 3 C 1S -0.03724 0.04788 -0.13214 0.00019 0.00001 10 1PX 0.00017 -0.00014 0.00053 0.42317 -0.09803 11 1PY 0.34137 -0.08144 -0.27339 0.00024 0.00004 12 1PZ 0.01695 -0.17682 0.20788 -0.00035 -0.00001 13 4 C 1S -0.00085 -0.01221 0.07537 -0.00012 0.00004 14 1PX 0.00006 0.00024 0.00030 0.06990 -0.26404 15 1PY -0.13085 0.22892 0.35150 -0.00051 0.00014 16 1PZ 0.34567 0.39147 0.08459 -0.00013 0.00011 17 5 C 1S -0.00085 -0.01221 -0.07537 0.00012 0.00004 18 1PX 0.00006 0.00024 -0.00030 -0.06990 -0.26404 19 1PY -0.13085 0.22892 -0.35150 0.00051 0.00014 20 1PZ -0.34567 -0.39147 0.08459 -0.00013 -0.00011 21 6 H 1S 0.08859 0.31348 0.29056 -0.00039 0.00002 22 7 H 1S 0.08859 0.31348 -0.29056 0.00039 0.00002 23 8 O 1S 0.09934 0.04734 -0.11861 0.00016 0.00001 24 1PX 0.00019 -0.00016 0.00068 0.56217 -0.36734 25 1PY 0.23875 -0.20803 -0.07876 -0.00006 0.00010 26 1PZ 0.35976 0.01630 -0.34724 0.00038 0.00010 27 9 O 1S 0.09934 0.04734 0.11861 -0.00016 0.00001 28 1PX 0.00019 -0.00016 -0.00068 -0.56217 -0.36734 29 1PY 0.23875 -0.20803 0.07876 0.00006 0.00010 30 1PZ -0.35976 -0.01630 -0.34724 0.00038 -0.00010 16 17 18 19 20 O O O V V Eigenvalues -- -0.45213 -0.44338 -0.44187 -0.05949 0.03455 1 1 C 1S -0.00900 0.06072 -0.00001 -0.00007 -0.00017 2 1PX -0.00003 0.00002 -0.06397 -0.32207 0.46604 3 1PY -0.09042 0.10745 0.00002 0.00004 -0.00026 4 1PZ -0.00253 0.00390 -0.00002 -0.00007 0.00002 5 2 O 1S -0.03864 0.00000 0.00001 0.00000 0.00000 6 1PX 0.00017 0.00000 0.07726 0.00000 0.00000 7 1PY 0.47609 0.00000 -0.00012 0.00000 0.00000 8 1PZ 0.00000 0.35455 0.00000 -0.00005 -0.00012 9 3 C 1S -0.00900 -0.06072 -0.00001 0.00007 0.00017 10 1PX -0.00003 -0.00002 -0.06397 0.32207 -0.46604 11 1PY -0.09042 -0.10745 0.00002 -0.00004 0.00026 12 1PZ 0.00253 0.00390 0.00002 -0.00007 0.00002 13 4 C 1S -0.06908 -0.05523 -0.00007 -0.00013 -0.00027 14 1PX 0.00011 0.00013 0.61230 0.54758 0.44189 15 1PY 0.24146 0.22216 -0.00036 -0.00028 -0.00016 16 1PZ -0.18176 -0.00423 -0.00018 -0.00010 -0.00013 17 5 C 1S -0.06908 0.05523 -0.00007 0.00013 0.00027 18 1PX 0.00011 -0.00013 0.61230 -0.54758 -0.44189 19 1PY 0.24146 -0.22216 -0.00036 0.00028 0.00016 20 1PZ 0.18176 -0.00423 0.00018 -0.00010 -0.00013 21 6 H 1S 0.01299 0.13110 -0.00003 0.00010 0.00026 22 7 H 1S 0.01299 -0.13110 -0.00003 -0.00010 -0.00026 23 8 O 1S -0.01597 -0.00303 0.00000 0.00000 -0.00001 24 1PX 0.00013 0.00019 -0.34354 -0.31052 0.29587 25 1PY 0.50565 0.52639 0.00008 0.00005 -0.00015 26 1PZ 0.15950 0.27421 0.00004 0.00006 0.00000 27 9 O 1S -0.01597 0.00303 0.00000 0.00000 0.00001 28 1PX 0.00013 -0.00019 -0.34354 0.31052 -0.29587 29 1PY 0.50565 -0.52639 0.00008 -0.00005 0.00015 30 1PZ -0.15950 0.27421 -0.00004 0.00006 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.03504 0.04415 0.06284 0.08131 0.11908 1 1 C 1S -0.00019 -0.41015 0.34536 0.03884 0.07151 2 1PX 0.55355 -0.00023 0.00023 0.00006 -0.00007 3 1PY -0.00009 -0.01962 0.18729 0.44873 -0.01328 4 1PZ -0.00005 -0.18848 0.11529 -0.19841 0.13988 5 2 O 1S 0.00010 0.15607 0.00000 0.16278 0.00000 6 1PX -0.29932 0.00033 0.00000 0.00018 0.00000 7 1PY 0.00035 0.45347 0.00000 0.27566 0.00000 8 1PZ 0.00000 0.00000 0.24921 0.00000 0.16440 9 3 C 1S -0.00019 -0.41015 -0.34536 0.03884 -0.07151 10 1PX 0.55355 -0.00023 -0.00023 0.00006 0.00007 11 1PY -0.00009 -0.01962 -0.18729 0.44873 0.01328 12 1PZ 0.00005 0.18848 0.11529 0.19841 0.13988 13 4 C 1S 0.00009 0.16334 0.35067 -0.02204 -0.36397 14 1PX -0.12753 -0.00004 0.00029 0.00020 -0.00018 15 1PY -0.00001 -0.29311 -0.25648 0.32173 -0.25311 16 1PZ 0.00009 0.12488 0.13827 -0.01379 0.47334 17 5 C 1S 0.00009 0.16334 -0.35067 -0.02204 0.36397 18 1PX -0.12753 -0.00004 -0.00029 0.00020 0.00018 19 1PY -0.00001 -0.29311 0.25648 0.32173 0.25311 20 1PZ -0.00009 -0.12488 0.13827 0.01379 0.47334 21 6 H 1S -0.00007 -0.00416 -0.27564 -0.25502 0.18877 22 7 H 1S -0.00007 -0.00416 0.27564 -0.25502 -0.18877 23 8 O 1S 0.00002 0.03338 0.01582 0.00352 -0.02052 24 1PX -0.36404 0.00015 0.00013 -0.00001 -0.00003 25 1PY 0.00010 0.05828 0.09766 -0.16917 -0.05777 26 1PZ -0.00007 -0.21944 -0.08757 -0.09313 0.04056 27 9 O 1S 0.00002 0.03338 -0.01582 0.00352 0.02052 28 1PX -0.36404 0.00015 -0.00013 -0.00001 0.00003 29 1PY 0.00010 0.05828 -0.09766 -0.16917 0.05777 30 1PZ 0.00007 0.21944 -0.08757 0.09313 0.04056 26 27 28 29 30 V V V V V Eigenvalues -- 0.12557 0.13332 0.17665 0.20775 0.21026 1 1 C 1S 0.00166 0.11595 0.05958 -0.15571 -0.21388 2 1PX 0.00010 0.00000 -0.00016 -0.00001 0.00008 3 1PY 0.23647 0.10498 -0.29578 0.19902 0.37160 4 1PZ -0.07978 -0.11249 0.40927 0.45399 0.27964 5 2 O 1S 0.07164 0.00000 0.00000 -0.04210 0.00000 6 1PX 0.00004 0.00000 0.00000 -0.00005 0.00000 7 1PY 0.08453 0.00000 0.00000 -0.17943 0.00000 8 1PZ 0.00000 -0.07500 0.50791 0.00000 -0.22992 9 3 C 1S 0.00166 -0.11595 -0.05958 -0.15571 0.21388 10 1PX 0.00010 0.00000 0.00016 -0.00001 -0.00008 11 1PY 0.23647 -0.10498 0.29578 0.19902 -0.37160 12 1PZ 0.07978 -0.11249 0.40927 -0.45399 0.27964 13 4 C 1S -0.28739 0.00773 0.02762 -0.03983 0.09246 14 1PX -0.00018 -0.00035 -0.00005 0.00004 -0.00005 15 1PY -0.13749 -0.39805 0.01246 0.08623 -0.10610 16 1PZ -0.29638 -0.32168 -0.26038 0.01654 -0.04595 17 5 C 1S -0.28739 -0.00773 -0.02762 -0.03983 -0.09246 18 1PX -0.00018 0.00035 0.00005 0.00004 0.00005 19 1PY -0.13749 0.39805 -0.01246 0.08623 0.10610 20 1PZ 0.29638 -0.32168 -0.26038 -0.01654 -0.04595 21 6 H 1S 0.48296 0.42192 0.08332 -0.01972 0.01237 22 7 H 1S 0.48296 -0.42192 -0.08332 -0.01972 -0.01237 23 8 O 1S 0.00941 0.03354 -0.04490 0.14528 -0.13736 24 1PX -0.00004 0.00000 -0.00005 0.00000 0.00002 25 1PY -0.06621 0.10122 -0.17690 0.20115 -0.12984 26 1PZ -0.06715 -0.09330 0.05925 -0.37657 0.39210 27 9 O 1S 0.00941 -0.03354 0.04490 0.14528 0.13736 28 1PX -0.00004 0.00000 0.00005 0.00000 -0.00002 29 1PY -0.06621 -0.10122 0.17690 0.20115 0.12984 30 1PZ 0.06715 -0.09330 0.05925 0.37657 0.39210 Density Matrix: 1 2 3 4 5 1 1 C 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0.01347 23 8 O 1S 0.00314 0.00000 -0.00212 0.00678 -0.00068 24 1PX -0.00002 -0.07277 0.00005 -0.00004 0.00004 25 1PY 0.00669 0.00003 0.03784 -0.00454 0.06331 26 1PZ -0.05284 0.00005 0.05373 -0.06841 0.07673 27 9 O 1S 0.14149 0.00000 -0.12613 -0.23964 -0.00068 28 1PX 0.00000 0.87882 -0.00012 0.00006 0.00004 29 1PY 0.24094 -0.00012 0.17287 -0.47220 0.06331 30 1PZ 0.52680 0.00006 -0.45952 -0.49146 -0.07673 6 7 8 9 10 6 1PX 1.82081 7 1PY -0.00021 1.35807 8 1PZ 0.00000 0.00000 1.18882 9 3 C 1S 0.00013 0.29441 0.33712 1.23778 10 1PX 0.33138 -0.00023 -0.00018 0.00002 0.74532 11 1PY -0.00021 -0.19816 -0.39810 0.05264 0.00003 12 1PZ -0.00022 -0.45673 -0.40748 0.00025 0.00000 13 4 C 1S -0.00003 -0.10169 -0.03950 0.27994 0.00008 14 1PX -0.07635 0.00006 0.00006 -0.00020 0.20035 15 1PY 0.00009 0.14265 0.08990 -0.49691 -0.00021 16 1PZ 0.00000 -0.04961 -0.02944 0.18688 0.00004 17 5 C 1S -0.00003 -0.10169 0.03950 -0.03145 -0.00001 18 1PX -0.07635 0.00006 -0.00006 0.00003 0.08203 19 1PY 0.00009 0.14265 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6 H 1S -0.05162 0.03835 0.58347 0.00046 0.58847 22 7 H 1S 0.06791 -0.02274 -0.05118 0.00006 0.00725 23 8 O 1S -0.12613 0.23964 0.00756 -0.00001 -0.00876 24 1PX -0.00012 -0.00006 -0.00004 -0.01426 0.00005 25 1PY 0.17287 0.47220 -0.12685 0.00009 0.16841 26 1PZ 0.45952 -0.49146 0.01558 -0.00001 -0.03916 27 9 O 1S -0.00212 -0.00678 0.00491 0.00000 -0.00156 28 1PX 0.00005 0.00004 0.00002 -0.17144 0.00009 29 1PY 0.03784 0.00454 0.02979 0.00002 0.01184 30 1PZ -0.05373 -0.06841 0.01763 -0.00003 0.00531 16 17 18 19 20 16 1PZ 0.95908 17 5 C 1S -0.48589 1.24768 18 1PX -0.00013 0.00001 0.97724 19 1PY -0.05346 0.05849 0.00001 0.96907 20 1PZ -0.62531 -0.06500 0.00001 -0.04892 0.95908 21 6 H 1S 0.49443 -0.05118 0.00006 0.00725 -0.06745 22 7 H 1S 0.06745 0.58347 0.00046 0.58847 -0.49443 23 8 O 1S -0.00684 0.00491 0.00000 -0.00156 0.00808 24 1PX -0.00002 0.00002 -0.17144 0.00009 -0.00002 25 1PY -0.07638 0.02979 0.00002 0.01184 0.05387 26 1PZ 0.01757 -0.01763 0.00003 -0.00531 -0.03220 27 9 O 1S -0.00808 0.00756 -0.00001 -0.00876 0.00684 28 1PX 0.00002 -0.00004 -0.01426 0.00005 0.00002 29 1PY -0.05387 -0.12685 0.00009 0.16841 0.07638 30 1PZ -0.03220 -0.01558 0.00001 0.03916 0.01757 21 22 23 24 25 21 6 H 1S 0.80917 22 7 H 1S -0.00393 0.80917 23 8 O 1S -0.00224 -0.00034 1.91000 24 1PX -0.00001 -0.00002 0.00000 1.36703 25 1PY 0.00902 -0.03683 -0.12371 0.00012 1.70373 26 1PZ -0.00375 0.00512 0.24971 0.00006 0.30013 27 9 O 1S -0.00034 -0.00224 0.00072 0.00000 0.00390 28 1PX -0.00002 -0.00001 0.00000 0.10287 -0.00004 29 1PY -0.03683 0.00902 0.00390 -0.00004 -0.01118 30 1PZ -0.00512 0.00375 -0.00225 0.00004 0.02679 26 27 28 29 30 26 1PZ 1.24317 27 9 O 1S 0.00225 1.91000 28 1PX -0.00004 0.00000 1.36703 29 1PY -0.02679 -0.12371 0.00012 1.70373 30 1PZ 0.05573 -0.24971 -0.00006 -0.30013 1.24317 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.23778 2 1PX 0.00000 0.74532 3 1PY 0.00000 0.00000 0.86177 4 1PZ 0.00000 0.00000 0.00000 0.84287 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.88448 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.95908 17 5 C 1S 0.00000 1.24768 18 1PX 0.00000 0.00000 0.97724 19 1PY 0.00000 0.00000 0.00000 0.96907 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95908 21 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 H 1S 0.80917 22 7 H 1S 0.00000 0.80917 23 8 O 1S 0.00000 0.00000 1.91000 24 1PX 0.00000 0.00000 0.00000 1.36703 25 1PY 0.00000 0.00000 0.00000 0.00000 1.70373 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.24317 27 9 O 1S 0.00000 1.91000 28 1PX 0.00000 0.00000 1.36703 29 1PY 0.00000 0.00000 0.00000 1.70373 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.24317 Gross orbital populations: 1 1 1 C 1S 1.23778 2 1PX 0.74532 3 1PY 0.86177 4 1PZ 0.84287 5 2 O 1S 1.88448 6 1PX 1.82081 7 1PY 1.35807 8 1PZ 1.18882 9 3 C 1S 1.23778 10 1PX 0.74532 11 1PY 0.86177 12 1PZ 0.84287 13 4 C 1S 1.24768 14 1PX 0.97724 15 1PY 0.96907 16 1PZ 0.95908 17 5 C 1S 1.24768 18 1PX 0.97724 19 1PY 0.96907 20 1PZ 0.95908 21 6 H 1S 0.80917 22 7 H 1S 0.80917 23 8 O 1S 1.91000 24 1PX 1.36703 25 1PY 1.70373 26 1PZ 1.24317 27 9 O 1S 1.91000 28 1PX 1.36703 29 1PY 1.70373 30 1PZ 1.24317 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 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 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 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 4.5778 Z= 0.0000 Tot= 4.5778 N-N= 1.770211406190D+02 E-N=-3.014766396147D+02 KE=-2.375808719512D+01 Symmetry A' KE=-1.466707069206D+01 Symmetry A" KE=-9.091016503068D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.561443 -1.291266 2 O -1.464414 -1.175104 3 O -1.394646 -1.108597 4 O -1.281506 -1.067395 5 O -0.991023 -0.834736 6 O -0.850984 -0.709801 7 O -0.841543 -0.705014 8 O -0.694413 -0.578007 9 O -0.656040 -0.536217 10 O -0.654004 -0.543193 11 O -0.613307 -0.479445 12 O -0.574245 -0.466774 13 O -0.569273 -0.462175 14 O -0.564313 -0.468867 15 O -0.477070 -0.378348 16 O -0.452126 -0.352695 17 O -0.443379 -0.351633 18 O -0.441871 -0.369778 19 V -0.059487 -0.254731 20 V 0.034553 -0.188649 21 V 0.035038 -0.181807 22 V 0.044154 -0.200633 23 V 0.062836 -0.225283 24 V 0.081313 -0.157857 25 V 0.119083 -0.148924 26 V 0.125569 -0.218467 27 V 0.133323 -0.181844 28 V 0.176654 -0.063899 29 V 0.207746 -0.035803 30 V 0.210255 -0.045652 Total kinetic energy from orbitals=-2.375808719512D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RAM1|ZDO|C4H2O3|AM5713|02-Feb-2016 |0||# opt am1 geom=connectivity gfprint integral=grid=ultrafine pop=fu ll||Maleic Anhydride (AM1 Opt)||0,1|C,-0.8935257832,1.6443331259,0.299 2620301|O,0.4762747113,1.6613250662,0.6299069177|C,0.9764072033,2.9365 067531,0.29862559|C,-0.1471393827,3.7491853596,-0.2667512768|C,-1.2566 463965,2.9824863855,-0.2663736511|H,0.0008328192,4.7778099344,-0.59727 70177|H,-2.2712884365,3.2077134734,-0.5965036911|O,2.1558293884,3.1412 794262,0.5153187699|O,-1.5020368745,0.613596161,0.5165637411||Version= EM64W-G09RevD.01|State=1-A'|HF=-0.1218242|RMSD=4.840e-009|RMSF=3.683e- 005|Dipole=-0.939812,1.3596704,-0.7153691|PG=CS [SG(O1),X(C4H2O2)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 15:42:23 2016.