Entering Link 1 = C:\G03W\l1.exe PID= 2428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Feb-2011 ****************************************** %chk=E:\3rd Year Comp Lab\Module 3\Cyclo Addition\maleic anyhdride optimisation. chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------- maleic anhydride am1 optimisation --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80089 0.45857 0.006 H -2.87089 0.45857 0.006 C -1.12562 1.63355 0.006 H -1.65878 2.56126 0.006 C -1.03354 -0.87663 0.006 C 0.41438 1.63355 0.006 O -1.66058 -1.96768 0.006 O 1.04789 2.72086 0.006 O 0.39646 -0.87663 0.006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,6) 1.54 estimate D2E/DX2 ! ! R6 R(5,7) 1.2584 estimate D2E/DX2 ! ! R7 R(5,9) 1.43 estimate D2E/DX2 ! ! R8 R(6,8) 1.2584 estimate D2E/DX2 ! ! R9 R(6,9) 2.5102 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,6) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,6) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,7) 120.2269 estimate D2E/DX2 ! ! A8 A(1,5,9) 119.8865 estimate D2E/DX2 ! ! A9 A(7,5,9) 119.8865 estimate D2E/DX2 ! ! A10 A(3,6,8) 120.2269 estimate D2E/DX2 ! ! A11 A(3,6,9) 89.591 estimate D2E/DX2 ! ! A12 A(8,6,9) 150.182 estimate D2E/DX2 ! ! A13 A(5,9,6) 90.409 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D7 D(1,3,6,8) 180.0 estimate D2E/DX2 ! ! D8 D(1,3,6,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,3,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(1,5,9,6) 0.0 estimate D2E/DX2 ! ! D11 D(7,5,9,6) 180.0 estimate D2E/DX2 ! ! D12 D(3,6,9,5) 0.0 estimate D2E/DX2 ! ! D13 D(8,6,9,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 45 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800895 0.458574 0.006003 2 1 0 -2.870895 0.458574 0.006003 3 6 0 -1.125621 1.633551 0.006003 4 1 0 -1.658784 2.561256 0.006003 5 6 0 -1.033538 -0.876628 0.006003 6 6 0 0.414379 1.633551 0.006003 7 8 0 -1.660578 -1.967678 0.006003 8 8 0 1.047891 2.720857 0.006003 9 8 0 0.396462 -0.876628 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 1.540000 2.271265 2.511867 3.494278 0.000000 6 C 2.507591 3.489068 1.540000 2.271265 2.897837 7 O 2.430306 2.711377 3.640746 4.528934 1.258400 8 O 3.637789 4.524910 2.430306 2.711377 4.156229 9 O 2.571214 3.529644 2.935598 4.005382 1.430000 6 7 8 9 6 C 0.000000 7 O 4.156236 0.000000 8 O 1.258400 5.414625 0.000000 9 O 2.510243 2.328477 3.655989 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076043 1.250224 0.000000 2 1 0 0.076043 2.320224 0.000000 3 6 0 1.251021 0.574950 0.000000 4 1 0 2.178725 1.108114 0.000000 5 6 0 -1.259158 0.482867 0.000000 6 6 0 1.251021 -0.965050 0.000000 7 8 0 -2.350209 1.109908 0.000000 8 8 0 2.338326 -1.598562 0.000000 9 8 0 -1.259158 -0.947133 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8771441 1.6448938 1.3274022 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 125.4550627476 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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'. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 21.009220 Diff= 0.167D+02 RMSDP= 0.283D+00. It= 2 PL= 0.937D-01 DiagD=T ESCF= 3.309897 Diff=-0.177D+02 RMSDP= 0.136D-01. It= 3 PL= 0.391D-01 DiagD=F ESCF= 2.039696 Diff=-0.127D+01 RMSDP= 0.792D-02. It= 4 PL= 0.132D-01 DiagD=F ESCF= 1.756546 Diff=-0.283D+00 RMSDP= 0.149D-02. It= 5 PL= 0.499D-02 DiagD=F ESCF= 1.847303 Diff= 0.908D-01 RMSDP= 0.671D-03. It= 6 PL= 0.221D-02 DiagD=F ESCF= 1.845377 Diff=-0.193D-02 RMSDP= 0.664D-03. It= 7 PL= 0.115D-02 DiagD=F ESCF= 1.844096 Diff=-0.128D-02 RMSDP= 0.180D-03. It= 8 PL= 0.682D-03 DiagD=F ESCF= 1.844397 Diff= 0.302D-03 RMSDP= 0.118D-03. It= 9 PL= 0.333D-03 DiagD=F ESCF= 1.844351 Diff=-0.460D-04 RMSDP= 0.145D-03. It= 10 PL= 0.280D-03 DiagD=F ESCF= 1.844298 Diff=-0.530D-04 RMSDP= 0.335D-04. It= 11 PL= 0.767D-04 DiagD=F ESCF= 1.844316 Diff= 0.177D-04 RMSDP= 0.212D-04. It= 12 PL= 0.970D-04 DiagD=F ESCF= 1.844315 Diff=-0.157D-05 RMSDP= 0.388D-04. It= 13 PL= 0.257D-04 DiagD=F ESCF= 1.844311 Diff=-0.321D-05 RMSDP= 0.403D-05. It= 14 PL= 0.333D-04 DiagD=F ESCF= 1.844313 Diff= 0.176D-05 RMSDP= 0.292D-05. It= 15 PL= 0.156D-04 DiagD=F ESCF= 1.844313 Diff=-0.266D-07 RMSDP= 0.446D-05. It= 16 PL= 0.132D-04 DiagD=F ESCF= 1.844313 Diff=-0.496D-07 RMSDP= 0.100D-05. It= 17 PL= 0.490D-05 DiagD=F ESCF= 1.844313 Diff= 0.216D-07 RMSDP= 0.582D-06. It= 18 PL= 0.501D-05 DiagD=F ESCF= 1.844313 Diff=-0.131D-08 RMSDP= 0.146D-05. It= 19 PL= 0.126D-05 DiagD=F ESCF= 1.844313 Diff=-0.459D-08 RMSDP= 0.141D-06. It= 20 PL= 0.135D-05 DiagD=F ESCF= 1.844313 Diff= 0.294D-08 RMSDP= 0.951D-07. Energy= 0.067778584519 NIter= 21. Dipole moment= 2.782803 0.807377 0.000000 ********************************************************************** 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 -- -1.50588 -1.40405 -1.30194 -1.21472 -0.98896 Alpha occ. eigenvalues -- -0.85644 -0.74941 -0.67635 -0.63940 -0.62335 Alpha occ. eigenvalues -- -0.58968 -0.56450 -0.55137 -0.54296 -0.45175 Alpha occ. eigenvalues -- -0.39646 -0.39244 -0.37466 Alpha virt. eigenvalues -- -0.13427 -0.07941 -0.01480 0.04529 0.06945 Alpha virt. eigenvalues -- 0.07517 0.10045 0.11393 0.12504 0.13971 Alpha virt. eigenvalues -- 0.20812 0.25277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019239 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.817848 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.225385 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.788476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.725975 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.546788 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.327850 0.000000 0.000000 8 O 0.000000 6.134353 0.000000 9 O 0.000000 0.000000 6.414084 Mulliken atomic charges: 1 1 C -0.019239 2 H 0.182152 3 C -0.225385 4 H 0.211524 5 C 0.274025 6 C 0.453212 7 O -0.327850 8 O -0.134353 9 O -0.414084 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.162912 2 H 0.000000 3 C -0.013861 4 H 0.000000 5 C 0.274025 6 C 0.453212 7 O -0.327850 8 O -0.134353 9 O -0.414084 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.066415216 0.001996194 0.000000000 2 1 -0.021451353 -0.009107623 0.000000000 3 6 0.044384351 -0.080328867 0.000000000 4 1 0.005170649 0.025793339 0.000000000 5 6 0.096661956 -0.029339776 0.000000000 6 6 -0.030831929 0.145802832 0.000000000 7 8 0.027737651 0.048025129 0.000000000 8 8 -0.038765093 -0.150891076 0.000000000 9 8 -0.149321448 0.048049848 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.150891076 RMS 0.060381060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.149891013 RMS 0.042822926 Search for a local minimum. Step number 1 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 2.84390177D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.07313851 RMS(Int)= 0.01767781 Iteration 2 RMS(Cart)= 0.01799670 RMS(Int)= 0.00081899 Iteration 3 RMS(Cart)= 0.00010047 RMS(Int)= 0.00081486 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00081486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02145 0.00000 0.03896 0.03896 2.06097 R2 2.56096 -0.02749 0.00000 -0.04370 -0.04500 2.51596 R3 2.91018 -0.03642 0.00000 -0.09662 -0.09739 2.81279 R4 2.02201 0.01979 0.00000 0.03687 0.03687 2.05888 R5 2.91018 -0.06926 0.00000 -0.15065 -0.15116 2.75902 R6 2.37803 -0.05546 0.00000 -0.04162 -0.04162 2.33641 R7 2.70231 -0.14966 0.00000 -0.23476 -0.23418 2.46813 R8 2.37803 -0.14989 0.00000 -0.11850 -0.11850 2.25953 R9 4.74367 -0.03924 0.00000 -0.30000 -0.29879 4.44488 A1 2.09241 0.00614 0.00000 0.02929 0.03025 2.12266 A2 2.09241 -0.01227 0.00000 -0.01360 -0.01264 2.07978 A3 2.09836 0.00613 0.00000 -0.01569 -0.01761 2.08075 A4 2.09836 0.01760 0.00000 0.05822 0.05905 2.15740 A5 2.09241 -0.00015 0.00000 0.00244 0.00079 2.09320 A6 2.09241 -0.01745 0.00000 -0.06066 -0.05983 2.03258 A7 2.09836 0.00191 0.00000 0.01233 0.01230 2.11066 A8 2.09241 -0.00355 0.00000 -0.04471 -0.04465 2.04776 A9 2.09241 0.00163 0.00000 0.03238 0.03235 2.12477 A10 2.09836 0.06103 0.00000 0.12355 0.12327 2.22163 A11 1.56366 -0.02106 0.00000 -0.01784 -0.01728 1.54637 A12 2.62117 -0.03996 0.00000 -0.10571 -0.10599 2.51518 A13 1.57793 0.01862 0.00000 0.07579 0.07876 1.65669 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.149891 0.000450 NO RMS Force 0.042823 0.000300 NO Maximum Displacement 0.280799 0.001800 NO RMS Displacement 0.088124 0.001200 NO Predicted change in Energy=-6.975803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779399 0.447084 0.006003 2 1 0 -2.869289 0.407246 0.006003 3 6 0 -1.123259 1.605564 0.006003 4 1 0 -1.615576 2.577501 0.006003 5 6 0 -1.007096 -0.825346 0.006003 6 6 0 0.336716 1.615892 0.006003 7 8 0 -1.583965 -1.918892 0.006003 8 8 0 1.054376 2.572264 0.006003 9 8 0 0.295913 -0.735886 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090617 0.000000 3 C 1.331388 2.117684 0.000000 4 H 2.136706 2.506352 1.089512 0.000000 5 C 1.488466 2.233169 2.433684 3.456821 0.000000 6 C 2.417448 3.426265 1.460012 2.176266 2.786660 7 O 2.374035 2.657626 3.554440 4.496504 1.236375 8 O 3.542128 4.481344 2.382562 2.669957 3.974093 9 O 2.388795 3.365302 2.737962 3.825222 1.306077 6 7 8 9 6 C 0.000000 7 O 4.022899 0.000000 8 O 1.195693 5.208774 0.000000 9 O 2.352132 2.221137 3.393983 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.224991 0.000000 2 1 0 0.092648 2.311666 0.000000 3 6 0 -1.188937 0.625805 0.000000 4 1 0 -2.135854 1.164679 0.000000 5 6 0 1.233479 0.391887 0.000000 6 6 0 -1.270058 -0.831951 0.000000 7 8 0 2.353715 0.915044 0.000000 8 8 0 -2.260108 -1.502385 0.000000 9 8 0 1.080932 -0.905251 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6027799 1.7809916 1.4429686 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 130.6852813266 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.108D+01 DiagD=T ESCF= 87.508360 Diff= 0.832D+02 RMSDP= 0.283D+00. It= 2 PL= 0.130D+01 DiagD=T ESCF= 28.727820 Diff=-0.588D+02 RMSDP= 0.133D+00. It= 3 PL= 0.189D+01 DiagD=T ESCF= 56.414585 Diff= 0.277D+02 RMSDP= 0.256D+00. It= 4 PL= 0.200D+01 DiagD=T ESCF= 371.115014 Diff= 0.315D+03 RMSDP= 0.154D+00. It= 5 PL= 0.195D+01 DiagD=T ESCF= 403.876030 Diff= 0.328D+02 RMSDP= 0.161D-01. It= 6 PL= 0.190D+01 DiagD=T ESCF= 367.906478 Diff=-0.360D+02 RMSDP= 0.328D-01. It= 7 PL= 0.185D+01 DiagD=T ESCF= 329.770058 Diff=-0.381D+02 RMSDP= 0.245D-01. It= 8 PL= 0.180D+01 DiagD=T ESCF= 298.285837 Diff=-0.315D+02 RMSDP= 0.264D-01. It= 9 PL= 0.175D+01 DiagD=T ESCF= 267.801775 Diff=-0.305D+02 RMSDP= 0.486D-01. It= 10 PL= 0.170D+01 DiagD=T ESCF= 231.637266 Diff=-0.362D+02 RMSDP= 0.593D-01. It= 11 PL= 0.165D+01 DiagD=T ESCF= 191.073773 Diff=-0.406D+02 RMSDP= 0.457D-01. It= 12 PL= 0.160D+01 DiagD=T ESCF= 154.479059 Diff=-0.366D+02 RMSDP= 0.676D-01. It= 13 PL= 0.156D+01 DiagD=T ESCF= 118.765944 Diff=-0.357D+02 RMSDP= 0.258D-01. It= 14 PL= 0.151D+01 DiagD=T ESCF= 117.093819 Diff=-0.167D+01 RMSDP= 0.288D-01. It= 15 PL= 0.145D+01 DiagD=T ESCF= 103.072633 Diff=-0.140D+02 RMSDP= 0.115D+00. It= 16 PL= 0.140D+01 DiagD=T ESCF= 44.046902 Diff=-0.590D+02 RMSDP= 0.555D-01. It= 17 PL= 0.134D+01 DiagD=T ESCF= 54.283841 Diff= 0.102D+02 RMSDP= 0.261D-01. It= 18 PL= 0.127D+01 DiagD=T ESCF= 44.515666 Diff=-0.977D+01 RMSDP= 0.570D-01. It= 19 PL= 0.118D+01 DiagD=T ESCF= 30.060703 Diff=-0.145D+02 RMSDP= 0.326D-01. It= 20 PL= 0.109D+01 DiagD=T ESCF= 26.600906 Diff=-0.346D+01 RMSDP= 0.290D-01. It= 21 PL= 0.101D+01 DiagD=T ESCF= 18.815729 Diff=-0.779D+01 RMSDP= 0.316D-01. It= 22 PL= 0.922D+00 DiagD=T ESCF= 10.230038 Diff=-0.859D+01 RMSDP= 0.883D-02. It= 23 PL= 0.838D+00 DiagD=T ESCF= 10.651700 Diff= 0.422D+00 RMSDP= 0.819D-02. It= 24 PL= 0.749D+00 DiagD=T ESCF= 7.547788 Diff=-0.310D+01 RMSDP= 0.151D-01. It= 25 PL= 0.639D+00 DiagD=T ESCF= 4.679853 Diff=-0.287D+01 RMSDP= 0.619D-02. It= 26 PL= 0.554D+00 DiagD=T ESCF= 3.416782 Diff=-0.126D+01 RMSDP= 0.706D-02. It= 27 PL= 0.469D+00 DiagD=T ESCF= 1.822414 Diff=-0.159D+01 RMSDP= 0.134D-01. It= 28 PL= 0.377D+00 DiagD=T ESCF= 0.783137 Diff=-0.104D+01 RMSDP= 0.511D-02. It= 29 PL= 0.311D+00 DiagD=T ESCF= 0.670263 Diff=-0.113D+00 RMSDP= 0.581D-02. It= 30 PL= 0.252D+00 DiagD=T ESCF= 0.356072 Diff=-0.314D+00 RMSDP= 0.122D-01. It= 31 PL= 0.195D+00 DiagD=T ESCF= 0.380017 Diff= 0.239D-01 RMSDP= 0.384D-02. It= 32 PL= 0.144D+00 DiagD=T ESCF= 0.246441 Diff=-0.134D+00 RMSDP= 0.458D-02. It= 33 PL= 0.979D-01 DiagD=T ESCF= -0.042436 Diff=-0.289D+00 RMSDP= 0.102D-01. It= 34 PL= 0.630D-01 DiagD=F ESCF= -0.264177 Diff=-0.222D+00 RMSDP= 0.365D-02. It= 35 PL= 0.171D-01 DiagD=F ESCF= -0.122112 Diff= 0.142D+00 RMSDP= 0.152D-02. It= 36 PL= 0.841D-02 DiagD=F ESCF= -0.081084 Diff= 0.410D-01 RMSDP= 0.141D-02. It= 37 PL= 0.291D-02 DiagD=F ESCF= -0.086619 Diff=-0.554D-02 RMSDP= 0.327D-03. It= 38 PL= 0.158D-02 DiagD=F ESCF= -0.084897 Diff= 0.172D-02 RMSDP= 0.198D-03. It= 39 PL= 0.125D-02 DiagD=F ESCF= -0.085052 Diff=-0.155D-03 RMSDP= 0.501D-03. It= 40 PL= 0.171D-03 DiagD=F ESCF= -0.085617 Diff=-0.565D-03 RMSDP= 0.228D-04. It= 41 PL= 0.112D-03 DiagD=F ESCF= -0.085214 Diff= 0.403D-03 RMSDP= 0.160D-04. It= 42 PL= 0.652D-04 DiagD=F ESCF= -0.085215 Diff=-0.114D-05 RMSDP= 0.237D-04. It= 43 PL= 0.238D-04 DiagD=F ESCF= -0.085217 Diff=-0.161D-05 RMSDP= 0.226D-05. It= 44 PL= 0.118D-04 DiagD=F ESCF= -0.085216 Diff= 0.912D-06 RMSDP= 0.144D-05. It= 45 PL= 0.982D-05 DiagD=F ESCF= -0.085216 Diff=-0.820D-08 RMSDP= 0.407D-05. It= 46 PL= 0.880D-06 DiagD=F ESCF= -0.085216 Diff=-0.362D-07 RMSDP= 0.128D-06. It= 47 PL= 0.395D-06 DiagD=F ESCF= -0.085216 Diff= 0.268D-07 RMSDP= 0.654D-07. Energy= -0.003131693184 NIter= 48. Dipole moment= -2.989743 0.754182 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006372091 0.007792105 0.000000000 2 1 -0.008624625 -0.005212648 0.000000000 3 6 0.021212374 -0.027819406 0.000000000 4 1 0.002996103 0.011774361 0.000000000 5 6 0.042992456 -0.013557894 0.000000000 6 6 -0.041214822 0.053097749 0.000000000 7 8 -0.010548696 -0.011691673 0.000000000 8 8 0.019544042 -0.053471231 0.000000000 9 8 -0.019984740 0.039088638 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.053471231 RMS 0.022394606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055004532 RMS 0.016784223 Search for a local minimum. Step number 2 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5780499E-02 0.4221153E-01 0.1369412 Update second derivatives using D2CorL and points 1 2 Trust test= 1.02D+00 RLast= 4.92D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.46434734D-03. Quartic linear search produced a step of 0.33408. Iteration 1 RMS(Cart)= 0.08183818 RMS(Int)= 0.01226997 Iteration 2 RMS(Cart)= 0.01465075 RMS(Int)= 0.00074321 Iteration 3 RMS(Cart)= 0.00005781 RMS(Int)= 0.00074189 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06097 0.00881 0.01302 0.01278 0.02580 2.08676 R2 2.51596 0.01285 -0.01503 0.02590 0.00969 2.52565 R3 2.81279 0.01223 -0.03253 0.05548 0.02245 2.83524 R4 2.05888 0.00915 0.01232 0.01450 0.02682 2.08570 R5 2.75902 -0.01368 -0.05050 -0.00784 -0.05896 2.70007 R6 2.33641 0.01526 -0.01390 0.02414 0.01023 2.34664 R7 2.46813 -0.02679 -0.07823 -0.01463 -0.09210 2.37603 R8 2.25953 -0.03104 -0.03959 -0.01941 -0.05900 2.20054 R9 4.44488 -0.02545 -0.09982 -0.16019 -0.25900 4.18589 A1 2.12266 0.00875 0.01011 0.04160 0.05251 2.17518 A2 2.07978 -0.00134 -0.00422 -0.00015 -0.00357 2.07621 A3 2.08075 -0.00741 -0.00588 -0.04145 -0.04894 2.03180 A4 2.15740 0.00700 0.01973 0.02187 0.04242 2.19982 A5 2.09320 0.00246 0.00026 0.00856 0.00717 2.10037 A6 2.03258 -0.00946 -0.01999 -0.03042 -0.04959 1.98300 A7 2.11066 0.00087 0.00411 0.00234 0.00625 2.11691 A8 2.04776 -0.01078 -0.01492 -0.03676 -0.05128 1.99648 A9 2.12477 0.00992 0.01081 0.03442 0.04503 2.16979 A10 2.22163 0.05500 0.04118 0.16275 0.20387 2.42549 A11 1.54637 -0.00217 -0.00577 0.01239 0.00676 1.55313 A12 2.51518 -0.05283 -0.03541 -0.17515 -0.21062 2.30456 A13 1.65669 0.01790 0.02631 0.05726 0.08629 1.74299 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.055005 0.000450 NO RMS Force 0.016784 0.000300 NO Maximum Displacement 0.326316 0.001800 NO RMS Displacement 0.091415 0.001200 NO Predicted change in Energy=-2.449024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815850 0.449125 0.006003 2 1 0 -2.916058 0.354523 0.006003 3 6 0 -1.153380 1.609906 0.006003 4 1 0 -1.606618 2.616254 0.006003 5 6 0 -0.979641 -0.796584 0.006003 6 6 0 0.275348 1.625578 0.006003 7 8 0 -1.501254 -1.923511 0.006003 8 8 0 1.145356 2.399585 0.006003 9 8 0 0.260520 -0.589448 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104268 0.000000 3 C 1.336517 2.164028 0.000000 4 H 2.177206 2.613439 1.103703 0.000000 5 C 1.500346 2.252723 2.412753 3.469952 0.000000 6 C 2.399406 3.435208 1.428814 2.126790 2.727978 7 O 2.393401 2.681624 3.550500 4.540987 1.241791 8 O 3.545847 4.547237 2.430593 2.760490 3.838112 9 O 2.321625 3.313869 2.614626 3.709815 1.257340 6 7 8 9 6 C 0.000000 7 O 3.968922 0.000000 8 O 1.164475 5.068895 0.000000 9 O 2.215075 2.209880 3.117251 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213160 0.378357 0.000000 2 1 0 2.213965 0.845046 0.000000 3 6 0 0.989625 -0.939334 0.000000 4 1 0 1.760903 -1.728822 0.000000 5 6 0 0.000000 1.261125 0.000000 6 6 0 -0.346825 -1.444716 0.000000 7 8 0 0.102872 2.498647 0.000000 8 8 0 -0.898104 -2.470432 0.000000 9 8 0 -1.093597 0.640683 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5321713 1.8852318 1.5078349 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 132.7251823190 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.101D+01 DiagD=T ESCF= 61.081618 Diff= 0.567D+02 RMSDP= 0.283D+00. It= 2 PL= 0.183D+00 DiagD=T ESCF= 5.959749 Diff=-0.551D+02 RMSDP= 0.303D-01. It= 3 PL= 0.794D-01 DiagD=T ESCF= 0.439874 Diff=-0.552D+01 RMSDP= 0.240D-01. It= 4 PL= 0.104D-01 DiagD=F ESCF= -1.846449 Diff=-0.229D+01 RMSDP= 0.284D-02. It= 5 PL= 0.509D-02 DiagD=F ESCF= -0.848986 Diff= 0.997D+00 RMSDP= 0.107D-02. It= 6 PL= 0.234D-02 DiagD=F ESCF= -0.855181 Diff=-0.619D-02 RMSDP= 0.867D-03. It= 7 PL= 0.945D-03 DiagD=F ESCF= -0.858256 Diff=-0.308D-02 RMSDP= 0.152D-03. It= 8 PL= 0.431D-03 DiagD=F ESCF= -0.857292 Diff= 0.964D-03 RMSDP= 0.836D-04. It= 9 PL= 0.253D-03 DiagD=F ESCF= -0.857329 Diff=-0.372D-04 RMSDP= 0.121D-03. It= 10 PL= 0.479D-04 DiagD=F ESCF= -0.857377 Diff=-0.484D-04 RMSDP= 0.837D-05. It= 11 PL= 0.332D-04 DiagD=F ESCF= -0.857349 Diff= 0.279D-04 RMSDP= 0.449D-05. It= 12 PL= 0.221D-04 DiagD=F ESCF= -0.857349 Diff=-0.856D-07 RMSDP= 0.903D-05. It= 13 PL= 0.414D-05 DiagD=F ESCF= -0.857350 Diff=-0.207D-06 RMSDP= 0.665D-06. It= 14 PL= 0.353D-05 DiagD=F ESCF= -0.857349 Diff= 0.131D-06 RMSDP= 0.369D-06. It= 15 PL= 0.197D-05 DiagD=F ESCF= -0.857349 Diff=-0.588D-09 RMSDP= 0.566D-06. It= 16 PL= 0.454D-06 DiagD=F ESCF= -0.857349 Diff=-0.867D-09 RMSDP= 0.711D-07. Energy= -0.031507629196 NIter= 17. Dipole moment= 1.611608 -2.669423 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020557585 0.006502575 0.000000000 2 1 0.002793420 -0.000524718 0.000000000 3 6 0.001627381 -0.003838366 0.000000000 4 1 0.000359669 0.000533160 0.000000000 5 6 -0.035940778 -0.022306736 0.000000000 6 6 -0.056328767 -0.006515076 0.000000000 7 8 -0.006738090 -0.004516638 0.000000000 8 8 0.048723523 -0.005427575 0.000000000 9 8 0.066061226 0.036093375 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066061226 RMS 0.022469351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053455824 RMS 0.015518336 Search for a local minimum. Step number 3 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.6874727E-02 0.4237091E-01 0.1622511 Update second derivatives using D2CorL and points 2 3 Trust test= 1.16D+00 RLast= 4.38D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 9.59321158D-03. Quartic linear search produced a step of 0.61412. Iteration 1 RMS(Cart)= 0.07897392 RMS(Int)= 0.10092235 Iteration 2 RMS(Cart)= 0.08601079 RMS(Int)= 0.04418470 Iteration 3 RMS(Cart)= 0.04861829 RMS(Int)= 0.00556526 Iteration 4 RMS(Cart)= 0.00528445 RMS(Int)= 0.00038773 Iteration 5 RMS(Cart)= 0.00000765 RMS(Int)= 0.00038767 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08676 -0.00274 0.01584 -0.01016 0.00568 2.09245 R2 2.52565 0.00968 0.00595 -0.01400 -0.00743 2.51823 R3 2.83524 0.01515 0.01379 0.02122 0.03521 2.87045 R4 2.08570 0.00034 0.01647 0.00911 0.02558 2.11128 R5 2.70007 0.00681 -0.03621 -0.03990 -0.07580 2.62427 R6 2.34664 0.00693 0.00629 -0.02564 -0.01935 2.32729 R7 2.37603 0.05346 -0.05656 0.18077 0.12373 2.49975 R8 2.20054 0.03279 -0.03623 0.01538 -0.02085 2.17968 R9 4.18589 -0.02152 -0.15906 -0.52042 -0.67998 3.50590 A1 2.17518 0.00360 0.03225 0.05976 0.09158 2.26675 A2 2.07621 0.00201 -0.00219 0.02177 0.01915 2.09535 A3 2.03180 -0.00560 -0.03006 -0.08152 -0.11072 1.92108 A4 2.19982 -0.00033 0.02605 0.03266 0.05828 2.25810 A5 2.10037 0.00181 0.00440 -0.01969 -0.01442 2.08595 A6 1.98300 -0.00148 -0.03045 -0.01297 -0.04386 1.93914 A7 2.11691 -0.00148 0.00384 -0.01282 -0.00884 2.10807 A8 1.99648 -0.00695 -0.03149 -0.05126 -0.08301 1.91347 A9 2.16979 0.00842 0.02765 0.06407 0.09186 2.26165 A10 2.42549 0.03410 0.12520 0.27681 0.40205 2.82754 A11 1.55313 0.01199 0.00415 0.10876 0.11283 1.66597 A12 2.30456 -0.04609 -0.12935 -0.38557 -0.51488 1.78968 A13 1.74299 -0.00125 0.05299 0.04371 0.09532 1.83831 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.053456 0.000450 NO RMS Force 0.015518 0.000300 NO Maximum Displacement 0.865822 0.001800 NO RMS Displacement 0.207562 0.001200 NO Predicted change in Energy=-3.871071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901657 0.464841 0.006003 2 1 0 -2.993286 0.279358 0.006003 3 6 0 -1.230694 1.616187 0.006003 4 1 0 -1.619923 2.663433 0.006003 5 6 0 -0.931422 -0.703893 0.006003 6 6 0 0.157903 1.598834 0.006003 7 8 0 -1.342901 -1.864671 0.006003 8 8 0 1.259294 1.941412 0.006003 9 8 0 0.311108 -0.250072 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107275 0.000000 3 C 1.332588 2.212204 0.000000 4 H 2.216570 2.751352 1.117239 0.000000 5 C 1.518978 2.284308 2.339302 3.436992 0.000000 6 C 2.351112 3.416286 1.388705 2.072205 2.547388 7 O 2.395586 2.705666 3.482666 4.536569 1.231551 8 O 3.488822 4.565837 2.511138 2.968368 3.434658 9 O 2.325388 3.346537 2.420759 3.495338 1.322813 6 7 8 9 6 C 0.000000 7 O 3.774689 0.000000 8 O 1.153440 4.610605 0.000000 9 O 1.855243 2.311422 2.387815 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775030 -1.140863 0.000000 2 1 0 -1.585061 -1.895785 0.000000 3 6 0 0.547220 -1.306530 0.000000 4 1 0 1.143195 -2.251535 0.000000 5 6 0 -1.114876 0.339609 0.000000 6 6 0 1.376320 -0.192486 0.000000 7 8 0 -2.287111 0.717212 0.000000 8 8 0 2.317119 0.474837 0.000000 9 8 0 0.000000 1.051568 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7657688 2.2646922 1.6967444 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 136.6962606337 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.101D+01 DiagD=T ESCF= 84.524336 Diff= 0.802D+02 RMSDP= 0.283D+00. It= 2 PL= 0.241D+00 DiagD=T ESCF= 6.298949 Diff=-0.782D+02 RMSDP= 0.347D-01. It= 3 PL= 0.107D+00 DiagD=T ESCF= -0.634379 Diff=-0.693D+01 RMSDP= 0.217D-01. It= 4 PL= 0.241D-01 DiagD=T ESCF= -2.546978 Diff=-0.191D+01 RMSDP= 0.316D-02. It= 5 PL= 0.833D-02 DiagD=F ESCF= -1.824513 Diff= 0.722D+00 RMSDP= 0.125D-02. It= 6 PL= 0.550D-02 DiagD=F ESCF= -1.833186 Diff=-0.867D-02 RMSDP= 0.127D-02. It= 7 PL= 0.107D-02 DiagD=F ESCF= -1.839712 Diff=-0.653D-02 RMSDP= 0.174D-03. It= 8 PL= 0.704D-03 DiagD=F ESCF= -1.837164 Diff= 0.255D-02 RMSDP= 0.110D-03. It= 9 PL= 0.428D-03 DiagD=F ESCF= -1.837229 Diff=-0.642D-04 RMSDP= 0.192D-03. It= 10 PL= 0.603D-04 DiagD=F ESCF= -1.837345 Diff=-0.116D-03 RMSDP= 0.832D-05. It= 11 PL= 0.253D-04 DiagD=F ESCF= -1.837270 Diff= 0.747D-04 RMSDP= 0.438D-05. It= 12 PL= 0.162D-04 DiagD=F ESCF= -1.837270 Diff=-0.103D-06 RMSDP= 0.696D-05. It= 13 PL= 0.221D-05 DiagD=F ESCF= -1.837270 Diff=-0.156D-06 RMSDP= 0.341D-06. It= 14 PL= 0.135D-05 DiagD=F ESCF= -1.837270 Diff= 0.975D-07 RMSDP= 0.177D-06. It= 15 PL= 0.737D-06 DiagD=F ESCF= -1.837270 Diff=-0.169D-09 RMSDP= 0.263D-06. It= 16 PL= 0.942D-07 DiagD=F ESCF= -1.837270 Diff=-0.241D-09 RMSDP= 0.189D-07. Energy= -0.067519764368 NIter= 17. Dipole moment= 1.231772 -2.218040 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013429400 -0.012262440 0.000000000 2 1 0.008448459 0.004295330 0.000000000 3 6 -0.044876691 0.058328888 0.000000000 4 1 -0.007706109 -0.009969874 0.000000000 5 6 -0.002421049 0.008652900 0.000000000 6 6 -0.022741014 -0.079880393 0.000000000 7 8 0.015282416 -0.002172991 0.000000000 8 8 0.068659432 0.027600821 0.000000000 9 8 -0.001216043 0.005407759 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.079880393 RMS 0.026330651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073758820 RMS 0.018027165 Search for a local minimum. Step number 4 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1521134E-01 0.1083239 0.1404246 Update second derivatives using D2CorL and points 3 4 Trust test= 9.30D-01 RLast= 9.88D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 5.16850090D-03. Quartic linear search produced a step of 0.00860. Iteration 1 RMS(Cart)= 0.08473435 RMS(Int)= 0.04916544 Iteration 2 RMS(Cart)= 0.03670669 RMS(Int)= 0.01247438 Iteration 3 RMS(Cart)= 0.01213496 RMS(Int)= 0.00067765 Iteration 4 RMS(Cart)= 0.00004000 RMS(Int)= 0.00067663 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09245 -0.00905 0.00005 -0.01515 -0.01510 2.07734 R2 2.51823 0.01307 -0.00006 0.00739 0.00842 2.52665 R3 2.87045 0.01333 0.00030 0.01560 0.01621 2.88666 R4 2.11128 -0.00666 0.00022 -0.00585 -0.00563 2.10564 R5 2.62427 0.04870 -0.00065 0.10494 0.10474 2.72902 R6 2.32729 -0.00306 -0.00017 -0.01132 -0.01148 2.31581 R7 2.49975 -0.00893 0.00106 -0.00467 -0.00450 2.49525 R8 2.17968 0.07376 -0.00018 0.05458 0.05440 2.23408 R9 3.50590 -0.02127 -0.00585 -0.49496 -0.50169 3.00421 A1 2.26675 -0.00301 0.00079 0.03033 0.03036 2.29711 A2 2.09535 0.00289 0.00016 0.03032 0.02972 2.12507 A3 1.92108 0.00011 -0.00095 -0.06065 -0.06008 1.86100 A4 2.25810 0.00197 0.00050 0.01525 0.01498 2.27307 A5 2.08595 -0.02653 -0.00012 -0.09554 -0.09412 1.99183 A6 1.93914 0.02456 -0.00038 0.08029 0.07914 2.01828 A7 2.10807 0.01175 -0.00008 0.04048 0.04066 2.14872 A8 1.91347 0.01170 -0.00071 -0.00393 -0.00515 1.90833 A9 2.26165 -0.02346 0.00079 -0.03655 -0.03551 2.22614 A10 2.82754 -0.01366 0.00346 0.04812 0.05170 2.87925 A11 1.66597 0.01433 0.00097 0.10112 0.10184 1.76781 A12 1.78968 -0.00067 -0.00443 -0.14924 -0.15354 1.63613 A13 1.83831 0.00039 0.00082 0.05901 0.05750 1.89581 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073759 0.000450 NO RMS Force 0.018027 0.000300 NO Maximum Displacement 0.476436 0.001800 NO RMS Displacement 0.123885 0.001200 NO Predicted change in Energy=-1.495902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957360 0.484431 0.006003 2 1 0 -3.033677 0.260906 0.006003 3 6 0 -1.291211 1.643715 0.006003 4 1 0 -1.670114 2.691570 0.006003 5 6 0 -0.906056 -0.623803 0.006003 6 6 0 0.145633 1.498804 0.006003 7 8 0 -1.190005 -1.815927 0.006003 8 8 0 1.312411 1.689292 0.006003 9 8 0 0.298800 -0.083560 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099283 0.000000 3 C 1.337046 2.224488 0.000000 4 H 2.225752 2.787011 1.114257 0.000000 5 C 1.527554 2.304231 2.299996 3.402276 0.000000 6 C 2.334851 3.411803 1.444133 2.172471 2.368863 7 O 2.424971 2.777114 3.461122 4.532995 1.225474 8 O 3.484694 4.574797 2.604021 3.146430 3.204997 9 O 2.326558 3.350232 2.347683 3.402642 1.320432 6 7 8 9 6 C 0.000000 7 O 3.573706 0.000000 8 O 1.182225 4.306815 0.000000 9 O 1.589760 2.284214 2.042159 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643839 -1.302510 0.000000 2 1 0 1.378379 -2.120357 0.000000 3 6 0 -0.693187 -1.309826 0.000000 4 1 0 -1.408284 -2.164346 0.000000 5 6 0 1.072932 0.163539 0.000000 6 6 0 -1.290615 0.004936 0.000000 7 8 0 2.246111 0.517712 0.000000 8 8 0 -2.042100 0.917585 0.000000 9 8 0 0.000000 0.933187 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2082145 2.5723357 1.8187484 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.7192386845 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.108D+01 DiagD=T ESCF= 91.771668 Diff= 0.874D+02 RMSDP= 0.283D+00. It= 2 PL= 0.205D+00 DiagD=T ESCF= 8.481465 Diff=-0.833D+02 RMSDP= 0.402D-01. It= 3 PL= 0.983D-01 DiagD=T ESCF= -0.794121 Diff=-0.928D+01 RMSDP= 0.195D-01. It= 4 PL= 0.383D-01 DiagD=F ESCF= -2.593558 Diff=-0.180D+01 RMSDP= 0.339D-02. It= 5 PL= 0.191D-01 DiagD=F ESCF= -2.124911 Diff= 0.469D+00 RMSDP= 0.175D-02. It= 6 PL= 0.913D-02 DiagD=F ESCF= -2.140998 Diff=-0.161D-01 RMSDP= 0.206D-02. It= 7 PL= 0.125D-02 DiagD=F ESCF= -2.156117 Diff=-0.151D-01 RMSDP= 0.193D-03. It= 8 PL= 0.792D-03 DiagD=F ESCF= -2.148920 Diff= 0.720D-02 RMSDP= 0.114D-03. It= 9 PL= 0.495D-03 DiagD=F ESCF= -2.148985 Diff=-0.651D-04 RMSDP= 0.181D-03. It= 10 PL= 0.662D-04 DiagD=F ESCF= -2.149086 Diff=-0.101D-03 RMSDP= 0.727D-05. It= 11 PL= 0.230D-04 DiagD=F ESCF= -2.149025 Diff= 0.611D-04 RMSDP= 0.254D-05. It= 12 PL= 0.128D-04 DiagD=F ESCF= -2.149025 Diff=-0.352D-07 RMSDP= 0.316D-05. It= 13 PL= 0.203D-05 DiagD=F ESCF= -2.149025 Diff=-0.341D-07 RMSDP= 0.269D-06. It= 14 PL= 0.109D-05 DiagD=F ESCF= -2.149025 Diff= 0.180D-07 RMSDP= 0.146D-06. It= 15 PL= 0.703D-06 DiagD=F ESCF= -2.149025 Diff=-0.106D-09 RMSDP= 0.199D-06. It= 16 PL= 0.128D-06 DiagD=F ESCF= -2.149025 Diff=-0.136D-09 RMSDP= 0.168D-07. Energy= -0.078976753022 NIter= 17. Dipole moment= -0.907042 -1.981310 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002440289 -0.009589416 0.000000000 2 1 0.006096715 0.003157316 0.000000000 3 6 -0.015573468 0.060601952 0.000000000 4 1 -0.001930393 -0.011889575 0.000000000 5 6 -0.050034693 -0.012690708 0.000000000 6 6 -0.011436706 -0.089695936 0.000000000 7 8 0.013095127 -0.004922648 0.000000000 8 8 0.054169933 0.077929119 0.000000000 9 8 0.003173196 -0.012900104 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.089695936 RMS 0.030077356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077181501 RMS 0.023172839 Search for a local minimum. Step number 5 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2122130E-01 0.8191562E-01 0.2590629 Update second derivatives using D2CorL and points 4 5 Trust test= 7.66D-01 RLast= 5.74D-01 DXMaxT set to 1.00D+00 RFO step: Lambda= 6.09573272D-03. Quartic linear search produced a step of -0.22415. Iteration 1 RMS(Cart)= 0.04375843 RMS(Int)= 0.00351620 Iteration 2 RMS(Cart)= 0.00406949 RMS(Int)= 0.00009616 Iteration 3 RMS(Cart)= 0.00001026 RMS(Int)= 0.00009581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07734 -0.00661 0.00339 -0.01767 -0.01428 2.06306 R2 2.52665 0.01367 -0.00189 0.01504 0.01315 2.53980 R3 2.88666 0.00014 -0.00363 -0.00807 -0.01153 2.87513 R4 2.10564 -0.01052 0.00126 -0.02059 -0.01933 2.08631 R5 2.72902 0.02144 -0.02348 0.11586 0.09223 2.82124 R6 2.31581 0.00175 0.00257 -0.00039 0.00218 2.31800 R7 2.49525 0.02884 0.00101 0.00880 0.00991 2.50516 R8 2.23408 0.06602 -0.01219 0.07240 0.06021 2.29429 R9 3.00421 0.01911 0.11245 -0.30645 -0.19410 2.81011 A1 2.29711 -0.00720 -0.00680 0.00339 -0.00349 2.29362 A2 2.12507 -0.00335 -0.00666 0.01776 0.01102 2.13609 A3 1.86100 0.01055 0.01347 -0.02114 -0.00753 1.85348 A4 2.27307 -0.00408 -0.00336 -0.00718 -0.01047 2.26261 A5 1.99183 -0.00418 0.02110 -0.07242 -0.05146 1.94037 A6 2.01828 0.00826 -0.01774 0.07960 0.06193 2.08021 A7 2.14872 0.01844 -0.00911 0.06127 0.05204 2.20076 A8 1.90833 -0.00474 0.00115 -0.00233 -0.00094 1.90739 A9 2.22614 -0.01370 0.00796 -0.05894 -0.05110 2.17504 A10 2.87925 -0.07514 -0.01159 -0.17865 -0.19011 2.68914 A11 1.76781 -0.00204 -0.02283 0.05549 0.03240 1.80021 A12 1.63613 0.07718 0.03442 0.12316 0.15770 1.79384 A13 1.89581 0.00041 -0.01289 0.04040 0.02752 1.92333 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.077182 0.000450 NO RMS Force 0.023173 0.000300 NO Maximum Displacement 0.173316 0.001800 NO RMS Displacement 0.042884 0.001200 NO Predicted change in Energy=-1.492340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977445 0.488282 0.006003 2 1 0 -3.049163 0.280235 0.006003 3 6 0 -1.296751 1.647162 0.006003 4 1 0 -1.673145 2.685049 0.006003 5 6 0 -0.932561 -0.617625 0.006003 6 6 0 0.176758 1.407089 0.006003 7 8 0 -1.156749 -1.823594 0.006003 8 8 0 1.339819 1.755360 0.006003 9 8 0 0.277659 -0.076532 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091724 0.000000 3 C 1.344005 2.222484 0.000000 4 H 2.217743 2.770660 1.104030 0.000000 5 C 1.521451 2.299164 2.293882 3.384689 0.000000 6 C 2.341964 3.417069 1.492938 2.248404 2.308691 7 O 2.453225 2.829722 3.473578 4.538119 1.226630 8 O 3.551018 4.630243 2.638789 3.153137 3.285539 9 O 2.324760 3.345897 2.334500 3.381119 1.325675 6 7 8 9 6 C 0.000000 7 O 3.495075 0.000000 8 O 1.214086 4.363687 0.000000 9 O 1.487048 2.260476 2.117549 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664309 -1.318710 0.000000 2 1 0 1.389857 -2.134456 0.000000 3 6 0 -0.679685 -1.324249 0.000000 4 1 0 -1.380471 -2.177350 0.000000 5 6 0 1.082661 0.144093 0.000000 6 6 0 -1.224696 0.065652 0.000000 7 8 0 2.234333 0.566320 0.000000 8 8 0 -2.117448 0.888451 0.000000 9 8 0 0.000000 0.909115 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1831663 2.5399394 1.8003757 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.3230501238 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 5.475875 Diff= 0.114D+01 RMSDP= 0.283D+00. It= 2 PL= 0.485D-01 DiagD=T ESCF= -2.161381 Diff=-0.764D+01 RMSDP= 0.850D-02. It= 3 PL= 0.183D-01 DiagD=F ESCF= -2.722106 Diff=-0.561D+00 RMSDP= 0.466D-02. It= 4 PL= 0.427D-02 DiagD=F ESCF= -2.833472 Diff=-0.111D+00 RMSDP= 0.569D-03. It= 5 PL= 0.232D-02 DiagD=F ESCF= -2.796190 Diff= 0.373D-01 RMSDP= 0.257D-03. It= 6 PL= 0.124D-02 DiagD=F ESCF= -2.796580 Diff=-0.389D-03 RMSDP= 0.275D-03. It= 7 PL= 0.180D-03 DiagD=F ESCF= -2.796863 Diff=-0.283D-03 RMSDP= 0.165D-04. It= 8 PL= 0.975D-04 DiagD=F ESCF= -2.796720 Diff= 0.143D-03 RMSDP= 0.794D-05. It= 9 PL= 0.546D-04 DiagD=F ESCF= -2.796721 Diff=-0.368D-06 RMSDP= 0.998D-05. It= 10 PL= 0.310D-05 DiagD=F ESCF= -2.796721 Diff=-0.359D-06 RMSDP= 0.610D-06. It= 11 PL= 0.142D-05 DiagD=F ESCF= -2.796721 Diff= 0.195D-06 RMSDP= 0.260D-06. It= 12 PL= 0.913D-06 DiagD=F ESCF= -2.796721 Diff=-0.385D-09 RMSDP= 0.289D-06. It= 13 PL= 0.202D-06 DiagD=F ESCF= -2.796721 Diff=-0.283D-09 RMSDP= 0.244D-07. Energy= -0.102779612644 NIter= 14. Dipole moment= -0.515907 -1.906689 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011275249 -0.001073684 0.000000000 2 1 0.001892807 0.001195197 0.000000000 3 6 0.006432545 0.035675332 0.000000000 4 1 0.001723557 -0.007292170 0.000000000 5 6 -0.067279466 -0.025016497 0.000000000 6 6 0.007475539 -0.051136974 0.000000000 7 8 0.011847759 0.004025382 0.000000000 8 8 -0.014556457 0.034700567 0.000000000 9 8 0.041188466 0.008922846 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067279466 RMS 0.021667072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049024743 RMS 0.014137183 Search for a local minimum. Step number 6 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1737516E-01 0.2995137E-01 0.5801123 Update second derivatives using D2CorL and points 5 6 Trust test= 1.60D+00 RLast= 3.55D-01 DXMaxT set to 1.00D+00 RFO step: Lambda= 1.00951006D-02. Quartic linear search produced a step of 0.83753. Iteration 1 RMS(Cart)= 0.07055191 RMS(Int)= 0.15896801 Iteration 2 RMS(Cart)= 0.06757860 RMS(Int)= 0.09761917 Iteration 3 RMS(Cart)= 0.05072400 RMS(Int)= 0.05219495 Iteration 4 RMS(Cart)= 0.03548802 RMS(Int)= 0.01729567 Iteration 5 RMS(Cart)= 0.01476415 RMS(Int)= 0.00788276 Iteration 6 RMS(Cart)= 0.00012158 RMS(Int)= 0.00788156 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00788156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06306 -0.00209 -0.01196 -0.01427 -0.02624 2.03682 R2 2.53980 0.00465 0.01101 0.00906 0.02794 2.56774 R3 2.87513 -0.00182 -0.00966 -0.04941 -0.06935 2.80578 R4 2.08631 -0.00744 -0.01619 -0.05741 -0.07360 2.01272 R5 2.82124 -0.00747 0.07724 -0.04231 0.04890 2.87014 R6 2.31800 -0.00612 0.00183 -0.01984 -0.01801 2.29998 R7 2.50516 0.04684 0.00830 0.30219 0.29745 2.80261 R8 2.29429 -0.00399 0.05043 -0.05625 -0.00582 2.28847 R9 2.81011 0.00457 -0.16256 -0.81911 -0.97889 1.83122 A1 2.29362 -0.00528 -0.00292 0.00725 0.00459 2.29821 A2 2.13609 -0.00361 0.00923 0.00393 0.01343 2.14952 A3 1.85348 0.00889 -0.00630 -0.01118 -0.01802 1.83546 A4 2.26261 -0.00018 -0.00877 0.04754 0.02811 2.29072 A5 1.94037 -0.00144 -0.04310 -0.16911 -0.19088 1.74949 A6 2.08021 0.00162 0.05186 0.12157 0.16277 2.24298 A7 2.20076 0.01618 0.04358 0.21402 0.26809 2.46885 A8 1.90739 -0.00706 -0.00079 -0.07759 -0.09935 1.80804 A9 2.17504 -0.00912 -0.04280 -0.13643 -0.16873 2.00630 A10 2.68914 -0.04902 -0.15922 -0.53374 -0.69840 1.99074 A11 1.80021 0.01220 0.02714 0.29181 0.32982 2.13002 A12 1.79384 0.03682 0.13208 0.24194 0.36858 2.16242 A13 1.92333 -0.01259 0.02305 -0.03393 -0.02156 1.90177 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.049025 0.000450 NO RMS Force 0.014137 0.000300 NO Maximum Displacement 0.709704 0.001800 NO RMS Displacement 0.185624 0.001200 NO Predicted change in Energy=-4.237149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994547 0.521104 0.006003 2 1 0 -3.062996 0.379129 0.006003 3 6 0 -1.232585 1.646145 0.006003 4 1 0 -1.501831 2.676634 0.006003 5 6 0 -1.025804 -0.604077 0.006003 6 6 0 0.156316 1.031529 0.006003 7 8 0 -0.979470 -1.820293 0.006003 8 8 0 1.055295 1.842930 0.006003 9 8 0 0.294045 0.072327 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077841 0.000000 3 C 1.358788 2.226148 0.000000 4 H 2.211127 2.777727 1.065083 0.000000 5 C 1.484754 2.262044 2.259704 3.315068 0.000000 6 C 2.210598 3.284752 1.518815 2.335770 2.018073 7 O 2.551964 3.029610 3.475667 4.527165 1.217098 8 O 3.323968 4.370702 2.296328 2.689602 3.212292 9 O 2.332178 3.371032 2.192602 3.163478 1.483080 6 7 8 9 6 C 0.000000 7 O 3.069674 0.000000 8 O 1.211006 4.190402 0.000000 9 O 0.969040 2.281195 1.927313 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404710 -1.420341 0.000000 2 1 0 0.921604 -2.366154 0.000000 3 6 0 -0.919140 -1.114197 0.000000 4 1 0 -1.783743 -1.736180 0.000000 5 6 0 1.105986 -0.111637 0.000000 6 6 0 -0.845410 0.402828 0.000000 7 8 0 2.224080 0.369187 0.000000 8 8 0 -1.925922 0.949661 0.000000 9 8 0 0.000000 0.876453 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6262400 2.8045713 1.9705370 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 146.7418477642 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 18.628723 Diff= 0.143D+02 RMSDP= 0.283D+00. It= 2 PL= 0.757D-01 DiagD=T ESCF= 8.255916 Diff=-0.104D+02 RMSDP= 0.125D-01. It= 3 PL= 0.415D-01 DiagD=F ESCF= 7.235639 Diff=-0.102D+01 RMSDP= 0.103D-01. It= 4 PL= 0.909D-02 DiagD=F ESCF= 6.817017 Diff=-0.419D+00 RMSDP= 0.131D-02. It= 5 PL= 0.539D-02 DiagD=F ESCF= 6.989507 Diff= 0.172D+00 RMSDP= 0.695D-03. It= 6 PL= 0.335D-02 DiagD=F ESCF= 6.986958 Diff=-0.255D-02 RMSDP= 0.105D-02. It= 7 PL= 0.345D-03 DiagD=F ESCF= 6.983490 Diff=-0.347D-02 RMSDP= 0.579D-04. It= 8 PL= 0.179D-03 DiagD=F ESCF= 6.985509 Diff= 0.202D-02 RMSDP= 0.322D-04. It= 9 PL= 0.135D-03 DiagD=F ESCF= 6.985504 Diff=-0.530D-05 RMSDP= 0.518D-04. It= 10 PL= 0.229D-04 DiagD=F ESCF= 6.985496 Diff=-0.803D-05 RMSDP= 0.318D-05. It= 11 PL= 0.888D-05 DiagD=F ESCF= 6.985501 Diff= 0.493D-05 RMSDP= 0.146D-05. It= 12 PL= 0.676D-05 DiagD=F ESCF= 6.985501 Diff=-0.118D-07 RMSDP= 0.178D-05. It= 13 PL= 0.969D-06 DiagD=F ESCF= 6.985501 Diff=-0.102D-07 RMSDP= 0.181D-06. It= 14 PL= 0.622D-06 DiagD=F ESCF= 6.985501 Diff= 0.541D-08 RMSDP= 0.993D-07. Energy= 0.256717448788 NIter= 15. Dipole moment= 0.752332 -1.572473 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007909138 0.010815875 0.000000000 2 1 -0.006549463 -0.004639461 0.000000000 3 6 -0.071093910 -0.020219271 0.000000000 4 1 0.000385350 0.015409496 0.000000000 5 6 -0.053121855 -0.089024146 0.000000000 6 6 -0.116704204 1.095747512 0.000000000 7 8 0.000963688 0.031329637 0.000000000 8 8 0.129421183 0.149985109 0.000000000 9 8 0.124608349 -1.189404751 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.189404751 RMS 0.316310512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.136469886 RMS 0.204898222 Search for a local minimum. Step number 7 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 1.213368 1.712298 0.7086197 Update second derivatives using D2CorL and points 6 7 Trust test=-8.48D+00 RLast= 1.40D+00 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.81625. Iteration 1 RMS(Cart)= 0.07688813 RMS(Int)= 0.11815685 Iteration 2 RMS(Cart)= 0.05792118 RMS(Int)= 0.06319433 Iteration 3 RMS(Cart)= 0.03076305 RMS(Int)= 0.02420962 Iteration 4 RMS(Cart)= 0.02366962 RMS(Int)= 0.00119166 Iteration 5 RMS(Cart)= 0.00014488 RMS(Int)= 0.00118325 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00118325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03682 0.00710 0.02141 0.00000 0.02141 2.05824 R2 2.56774 0.07855 -0.02280 0.00000 -0.02382 2.54391 R3 2.80578 0.09489 0.05660 0.00000 0.05807 2.86385 R4 2.01272 0.01481 0.06007 0.00000 0.06007 2.07279 R5 2.87014 0.01527 -0.03992 0.00000 -0.04196 2.82818 R6 2.29998 -0.03127 0.01470 0.00000 0.01470 2.31469 R7 2.80261 0.04393 -0.24280 0.00000 -0.24093 2.56169 R8 2.28847 0.19657 0.00475 0.00000 0.00475 2.29322 R9 1.83122 1.13647 0.79902 0.00000 0.79880 2.63002 A1 2.29821 -0.07892 -0.00375 0.00000 -0.00382 2.29439 A2 2.14952 -0.08653 -0.01096 0.00000 -0.01103 2.13849 A3 1.83546 0.16545 0.01471 0.00000 0.01485 1.85030 A4 2.29072 -0.02519 -0.02294 0.00000 -0.02147 2.26924 A5 1.74949 0.05896 0.15581 0.00000 0.15286 1.90236 A6 2.24298 -0.03378 -0.13286 0.00000 -0.13139 2.11159 A7 2.46885 -0.03317 -0.21883 0.00000 -0.22031 2.24854 A8 1.80804 0.07130 0.08110 0.00000 0.08406 1.89210 A9 2.00630 -0.03813 0.13773 0.00000 0.13625 2.14255 A10 1.99074 0.06645 0.57007 0.00000 0.57119 2.56193 A11 2.13002 -0.18926 -0.26921 0.00000 -0.27146 1.85857 A12 2.16242 0.12281 -0.30086 0.00000 -0.29974 1.86268 A13 1.90177 -0.10645 0.01760 0.00000 0.01968 1.92145 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 1.136470 0.000450 NO RMS Force 0.204898 0.000300 NO Maximum Displacement 0.574562 0.001800 NO RMS Displacement 0.154759 0.001200 NO Predicted change in Energy=-1.961843D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.984000 0.495546 0.006003 2 1 0 -3.055317 0.299131 0.006003 3 6 0 -1.289258 1.648602 0.006003 4 1 0 -1.644772 2.686263 0.006003 5 6 0 -0.952078 -0.614331 0.006003 6 6 0 0.174248 1.335574 0.006003 7 8 0 -1.127899 -1.826526 0.006003 8 8 0 1.306107 1.773211 0.006003 9 8 0 0.281390 -0.052042 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089173 0.000000 3 C 1.346182 2.222619 0.000000 4 H 2.216826 2.772730 1.096873 0.000000 5 C 1.515483 2.293039 2.287915 3.372499 0.000000 6 C 2.315963 3.391800 1.496608 2.265655 2.251831 7 O 2.474858 2.869383 3.478871 4.542292 1.224879 8 O 3.529481 4.603795 2.598354 3.088907 3.286299 9 O 2.330632 3.355136 2.314978 3.347897 1.355586 6 7 8 9 6 C 0.000000 7 O 3.419717 0.000000 8 O 1.213520 4.345399 0.000000 9 O 1.391746 2.266029 2.093226 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623603 -1.343759 0.000000 2 1 0 1.316368 -2.184220 0.000000 3 6 0 -0.721790 -1.297682 0.000000 4 1 0 -1.455450 -2.113080 0.000000 5 6 0 1.091310 0.097747 0.000000 6 6 0 -1.160241 0.133260 0.000000 7 8 0 2.235936 0.533821 0.000000 8 8 0 -2.093213 0.909271 0.000000 9 8 0 0.000000 0.901895 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2280476 2.5749587 1.8217601 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 140.1511069395 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.104D+01 DiagD=T ESCF= 9.281719 Diff= 0.495D+01 RMSDP= 0.283D+00. It= 2 PL= 0.724D-01 DiagD=T ESCF= -1.866358 Diff=-0.111D+02 RMSDP= 0.120D-01. It= 3 PL= 0.338D-01 DiagD=F ESCF= -2.815029 Diff=-0.949D+00 RMSDP= 0.809D-02. It= 4 PL= 0.868D-02 DiagD=F ESCF= -3.091602 Diff=-0.277D+00 RMSDP= 0.115D-02. It= 5 PL= 0.436D-02 DiagD=F ESCF= -2.995395 Diff= 0.962D-01 RMSDP= 0.525D-03. It= 6 PL= 0.239D-02 DiagD=F ESCF= -2.996777 Diff=-0.138D-02 RMSDP= 0.612D-03. It= 7 PL= 0.160D-03 DiagD=F ESCF= -2.997986 Diff=-0.121D-02 RMSDP= 0.273D-04. It= 8 PL= 0.862D-04 DiagD=F ESCF= -2.997346 Diff= 0.640D-03 RMSDP= 0.140D-04. It= 9 PL= 0.493D-04 DiagD=F ESCF= -2.997347 Diff=-0.109D-05 RMSDP= 0.152D-04. It= 10 PL= 0.687D-05 DiagD=F ESCF= -2.997348 Diff=-0.842D-06 RMSDP= 0.125D-05. It= 11 PL= 0.439D-05 DiagD=F ESCF= -2.997348 Diff= 0.410D-06 RMSDP= 0.716D-06. It= 12 PL= 0.251D-05 DiagD=F ESCF= -2.997348 Diff=-0.268D-08 RMSDP= 0.102D-05. It= 13 PL= 0.252D-06 DiagD=F ESCF= -2.997348 Diff=-0.339D-08 RMSDP= 0.410D-07. Energy= -0.110152652921 NIter= 14. Dipole moment= -0.270533 -1.838788 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008568954 -0.001069566 0.000000000 2 1 0.000415701 0.000281231 0.000000000 3 6 0.001396396 0.024231280 0.000000000 4 1 0.001154709 -0.003639622 0.000000000 5 6 -0.053523296 -0.026810911 0.000000000 6 6 -0.000753129 0.004501977 0.000000000 7 8 0.011087390 0.009788410 0.000000000 8 8 0.006286970 0.040983720 0.000000000 9 8 0.025366306 -0.048266520 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.053523296 RMS 0.018453096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055290406 RMS 0.015996675 Search for a local minimum. Step number 8 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 4 1 -0.1429921 0.2303139 0.6208574 2 1 0.4257498E-02 0.6388485E-02 0.6664331 Update second derivatives using D2CorL and points 5 6 8 RFO step: Lambda= 5.65227119D-03. Quartic linear search produced a step of 0.03532. Iteration 1 RMS(Cart)= 0.07326609 RMS(Int)= 0.00741527 Iteration 2 RMS(Cart)= 0.00924825 RMS(Int)= 0.00044974 Iteration 3 RMS(Cart)= 0.00008761 RMS(Int)= 0.00044321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05824 -0.00046 -0.00017 -0.00103 -0.00120 2.05704 R2 2.54391 0.00833 0.00015 0.01582 0.01526 2.55917 R3 2.86385 0.00088 -0.00040 -0.00145 -0.00212 2.86173 R4 2.07279 -0.00382 -0.00048 -0.02354 -0.02402 2.04877 R5 2.82818 -0.00067 0.00024 -0.02341 -0.02333 2.80485 R6 2.31469 -0.01128 -0.00012 -0.01845 -0.01857 2.29612 R7 2.56169 0.03406 0.00200 0.11925 0.12178 2.68347 R8 2.29322 0.02064 -0.00004 -0.03008 -0.03012 2.26310 R9 2.63002 0.05529 -0.00636 0.10768 0.10190 2.73192 A1 2.29439 -0.00690 0.00003 -0.03309 -0.03254 2.26185 A2 2.13849 -0.00648 0.00008 -0.03141 -0.03080 2.10769 A3 1.85030 0.01338 -0.00011 0.06450 0.06334 1.91365 A4 2.26924 -0.00216 0.00023 0.01305 0.01377 2.28302 A5 1.90236 0.00414 -0.00134 -0.05210 -0.05443 1.84793 A6 2.11159 -0.00198 0.00111 0.03905 0.04065 2.15224 A7 2.24854 0.01272 0.00169 0.09587 0.09746 2.34599 A8 1.89210 -0.00330 -0.00054 0.00057 0.00023 1.89233 A9 2.14255 -0.00942 -0.00115 -0.09644 -0.09768 2.04487 A10 2.56193 -0.03991 -0.00449 -0.23216 -0.23680 2.32513 A11 1.85857 -0.00265 0.00206 0.08208 0.08444 1.94301 A12 1.86268 0.04256 0.00243 0.15008 0.15236 2.01505 A13 1.92145 -0.01157 -0.00007 -0.09506 -0.09359 1.82787 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.055290 0.000450 NO RMS Force 0.015997 0.000300 NO Maximum Displacement 0.263796 0.001800 NO RMS Displacement 0.078858 0.001200 NO Predicted change in Energy=-1.544004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958575 0.510357 0.006003 2 1 0 -3.034878 0.347595 0.006003 3 6 0 -1.261179 1.671240 0.006003 4 1 0 -1.599757 2.701180 0.006003 5 6 0 -0.998162 -0.660498 0.006003 6 6 0 0.171723 1.284164 0.006003 7 8 0 -1.129886 -1.868390 0.006003 8 8 0 1.191044 1.912806 0.006003 9 8 0 0.328094 -0.153025 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088540 0.000000 3 C 1.354256 2.213152 0.000000 4 H 2.220012 2.756616 1.084164 0.000000 5 C 1.514364 2.272546 2.346526 3.415084 0.000000 6 C 2.266484 3.340577 1.484263 2.268497 2.269437 7 O 2.518961 2.922257 3.542064 4.593664 1.215053 8 O 3.447748 4.506474 2.464093 2.900018 3.378538 9 O 2.380952 3.400030 2.419449 3.444285 1.420029 6 7 8 9 6 C 0.000000 7 O 3.410687 0.000000 8 O 1.197583 4.436684 0.000000 9 O 1.445671 2.251262 2.238826 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660514 -1.289111 0.000000 2 1 0 1.372985 -2.112096 0.000000 3 6 0 -0.693400 -1.319569 0.000000 4 1 0 -1.383283 -2.155914 0.000000 5 6 0 1.137397 0.148206 0.000000 6 6 0 -1.131496 0.098567 0.000000 7 8 0 2.228919 0.681999 0.000000 8 8 0 -2.207393 0.624544 0.000000 9 8 0 0.000000 0.998389 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3393802 2.4866381 1.7860539 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.7539726326 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 5.776962 Diff= 0.144D+01 RMSDP= 0.283D+00. It= 2 PL= 0.533D-01 DiagD=T ESCF= -2.502879 Diff=-0.828D+01 RMSDP= 0.896D-02. It= 3 PL= 0.269D-01 DiagD=F ESCF= -3.122839 Diff=-0.620D+00 RMSDP= 0.512D-02. It= 4 PL= 0.480D-02 DiagD=F ESCF= -3.257006 Diff=-0.134D+00 RMSDP= 0.626D-03. It= 5 PL= 0.278D-02 DiagD=F ESCF= -3.210897 Diff= 0.461D-01 RMSDP= 0.287D-03. It= 6 PL= 0.149D-02 DiagD=F ESCF= -3.211412 Diff=-0.515D-03 RMSDP= 0.307D-03. It= 7 PL= 0.129D-03 DiagD=F ESCF= -3.211795 Diff=-0.383D-03 RMSDP= 0.189D-04. It= 8 PL= 0.686D-04 DiagD=F ESCF= -3.211606 Diff= 0.189D-03 RMSDP= 0.943D-05. It= 9 PL= 0.381D-04 DiagD=F ESCF= -3.211606 Diff=-0.534D-06 RMSDP= 0.121D-04. It= 10 PL= 0.447D-05 DiagD=F ESCF= -3.211607 Diff=-0.544D-06 RMSDP= 0.732D-06. It= 11 PL= 0.250D-05 DiagD=F ESCF= -3.211606 Diff= 0.290D-06 RMSDP= 0.390D-06. It= 12 PL= 0.155D-05 DiagD=F ESCF= -3.211606 Diff=-0.839D-09 RMSDP= 0.516D-06. It= 13 PL= 0.246D-06 DiagD=F ESCF= -3.211606 Diff=-0.894D-09 RMSDP= 0.324D-07. Energy= -0.118026674993 NIter= 14. Dipole moment= -0.054778 -1.817806 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002925584 -0.003632903 0.000000000 2 1 -0.001510948 -0.000845582 0.000000000 3 6 -0.005263979 -0.029124093 0.000000000 4 1 -0.000171344 0.003544326 0.000000000 5 6 0.008172508 0.016471749 0.000000000 6 6 -0.010543381 -0.031644366 0.000000000 7 8 -0.001400724 -0.001335085 0.000000000 8 8 0.038987573 0.022114322 0.000000000 9 8 -0.031195290 0.024451633 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038987573 RMS 0.014842074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044792572 RMS 0.010952343 Search for a local minimum. Step number 9 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1354203E-01 0.2655898E-01 0.5098851 Update second derivatives using D2CorL and points 8 9 Trust test= 5.10D-01 RLast= 3.91D-01 DXMaxT set to 5.00D-01 RFO step: Lambda= 6.70542468D-04. Quartic linear search produced a step of -0.31644. Iteration 1 RMS(Cart)= 0.02603023 RMS(Int)= 0.00032170 Iteration 2 RMS(Cart)= 0.00041612 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00162 0.00038 0.00284 0.00321 2.06026 R2 2.55917 -0.00716 -0.00483 -0.00461 -0.00941 2.54977 R3 2.86173 -0.01704 0.00067 -0.03533 -0.03462 2.82712 R4 2.04877 0.00342 0.00760 0.00101 0.00861 2.05739 R5 2.80485 0.00711 0.00738 0.00862 0.01598 2.82083 R6 2.29612 0.00148 0.00588 -0.00643 -0.00055 2.29556 R7 2.68347 -0.01254 -0.03854 0.01711 -0.02143 2.66204 R8 2.26310 0.04479 0.00953 0.02856 0.03809 2.30119 R9 2.73192 -0.02509 -0.03225 -0.03032 -0.06261 2.66931 A1 2.26185 0.00476 0.01030 0.00591 0.01617 2.27802 A2 2.10769 0.00351 0.00975 0.00272 0.01244 2.12012 A3 1.91365 -0.00827 -0.02004 -0.00863 -0.02861 1.88504 A4 2.28302 -0.00432 -0.00436 -0.00564 -0.01000 2.27301 A5 1.84793 0.01057 0.01722 0.01892 0.03616 1.88409 A6 2.15224 -0.00625 -0.01286 -0.01328 -0.02616 2.12609 A7 2.34599 -0.00164 -0.03084 0.01966 -0.01119 2.33480 A8 1.89233 0.00041 -0.00007 -0.00120 -0.00123 1.89109 A9 2.04487 0.00123 0.03091 -0.01847 0.01243 2.05730 A10 2.32513 0.01082 0.07493 -0.03388 0.04108 2.36621 A11 1.94301 -0.01791 -0.02672 -0.02380 -0.05058 1.89243 A12 2.01505 0.00710 -0.04821 0.05768 0.00950 2.02455 A13 1.82787 0.01521 0.02961 0.01471 0.04426 1.87213 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.044793 0.000450 NO RMS Force 0.010952 0.000300 NO Maximum Displacement 0.084423 0.001800 NO RMS Displacement 0.026017 0.001200 NO Predicted change in Energy=-3.592446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971612 0.498445 0.006003 2 1 0 -3.049081 0.332055 0.006003 3 6 0 -1.261752 1.645899 0.006003 4 1 0 -1.598608 2.681199 0.006003 5 6 0 -1.004927 -0.643339 0.006003 6 6 0 0.187927 1.290029 0.006003 7 8 0 -1.131338 -1.851504 0.006003 8 8 0 1.235719 1.910530 0.006003 9 8 0 0.302095 -0.117887 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090241 0.000000 3 C 1.349278 2.218272 0.000000 4 H 2.214395 2.760860 1.088722 0.000000 5 C 1.496045 2.264941 2.303600 3.377130 0.000000 6 C 2.300047 3.375787 1.492720 2.264301 2.271742 7 O 2.495661 2.906144 3.499834 4.556724 1.214760 8 O 3.504419 4.566299 2.511452 2.937233 3.397461 9 O 2.355761 3.381247 2.357236 3.383423 1.408690 6 7 8 9 6 C 0.000000 7 O 3.407299 0.000000 8 O 1.217739 4.444756 0.000000 9 O 1.412538 2.249479 2.232964 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669689 -1.299599 0.000000 2 1 0 1.377179 -2.129107 0.000000 3 6 0 -0.679589 -1.298181 0.000000 4 1 0 -1.383681 -2.128584 0.000000 5 6 0 1.133605 0.122699 0.000000 6 6 0 -1.138137 0.122364 0.000000 7 8 0 2.228113 0.649666 0.000000 8 8 0 -2.216476 0.688114 0.000000 9 8 0 0.000000 0.958968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4110647 2.4806890 1.7886076 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0645560999 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 4.778257 Diff= 0.442D+00 RMSDP= 0.283D+00. It= 2 PL= 0.477D-01 DiagD=T ESCF= -2.733589 Diff=-0.751D+01 RMSDP= 0.808D-02. It= 3 PL= 0.165D-01 DiagD=F ESCF= -3.251661 Diff=-0.518D+00 RMSDP= 0.412D-02. It= 4 PL= 0.418D-02 DiagD=F ESCF= -3.342468 Diff=-0.908D-01 RMSDP= 0.460D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -3.312280 Diff= 0.302D-01 RMSDP= 0.193D-03. It= 6 PL= 0.832D-03 DiagD=F ESCF= -3.312515 Diff=-0.235D-03 RMSDP= 0.188D-03. It= 7 PL= 0.705D-04 DiagD=F ESCF= -3.312655 Diff=-0.140D-03 RMSDP= 0.117D-04. It= 8 PL= 0.423D-04 DiagD=F ESCF= -3.312588 Diff= 0.678D-04 RMSDP= 0.570D-05. It= 9 PL= 0.250D-04 DiagD=F ESCF= -3.312588 Diff=-0.183D-06 RMSDP= 0.685D-05. It= 10 PL= 0.221D-05 DiagD=F ESCF= -3.312588 Diff=-0.165D-06 RMSDP= 0.369D-06. It= 11 PL= 0.128D-05 DiagD=F ESCF= -3.312588 Diff= 0.886D-07 RMSDP= 0.170D-06. It= 12 PL= 0.683D-06 DiagD=F ESCF= -3.312588 Diff=-0.176D-09 RMSDP= 0.184D-06. It= 13 PL= 0.105D-06 DiagD=F ESCF= -3.312588 Diff=-0.134D-09 RMSDP= 0.178D-07. Energy= -0.121737745656 NIter= 14. Dipole moment= -0.013140 -1.803330 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486534 0.001852158 0.000000000 2 1 -0.000281736 0.000327842 0.000000000 3 6 -0.001874543 -0.000659033 0.000000000 4 1 -0.000280934 0.001339911 0.000000000 5 6 0.000033050 0.002772068 0.000000000 6 6 0.006993115 -0.001490693 0.000000000 7 8 0.001624074 -0.004269337 0.000000000 8 8 -0.002980789 0.000649636 0.000000000 9 8 -0.002745701 -0.000522552 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006993115 RMS 0.001985799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004077153 RMS 0.001310981 Search for a local minimum. Step number 10 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1729087E-03 0.1021056E-02 0.1693431 Update second derivatives using D2CorL and points 9 10 Trust test= 1.03D+00 RLast= 1.32D-01 DXMaxT set to 5.00D-01 RFO step: Lambda= 3.95489978D-05. Quartic linear search produced a step of -0.00815. Iteration 1 RMS(Cart)= 0.00625853 RMS(Int)= 0.00003870 Iteration 2 RMS(Cart)= 0.00004398 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06026 0.00023 -0.00003 0.00075 0.00072 2.06098 R2 2.54977 -0.00009 0.00008 -0.00082 -0.00075 2.54902 R3 2.82712 0.00210 0.00028 0.00560 0.00589 2.83300 R4 2.05739 0.00136 -0.00007 0.00399 0.00392 2.06131 R5 2.82083 0.00226 -0.00013 0.00984 0.00971 2.83054 R6 2.29556 0.00408 0.00000 0.00464 0.00465 2.30021 R7 2.66204 -0.00103 0.00017 0.00107 0.00124 2.66328 R8 2.30119 -0.00223 -0.00031 -0.00246 -0.00277 2.29843 R9 2.66931 -0.00022 0.00051 -0.01015 -0.00964 2.65967 A1 2.27802 -0.00025 -0.00013 -0.00152 -0.00166 2.27637 A2 2.12012 0.00050 -0.00010 0.00377 0.00366 2.12379 A3 1.88504 -0.00025 0.00023 -0.00224 -0.00201 1.88303 A4 2.27301 0.00007 0.00008 0.00056 0.00065 2.27366 A5 1.88409 0.00016 -0.00029 0.00081 0.00052 1.88460 A6 2.12609 -0.00023 0.00021 -0.00138 -0.00116 2.12492 A7 2.33480 0.00253 0.00009 0.01361 0.01370 2.34849 A8 1.89109 -0.00033 0.00001 -0.00133 -0.00132 1.88977 A9 2.05730 -0.00220 -0.00010 -0.01227 -0.01237 2.04492 A10 2.36621 -0.00196 -0.00033 -0.01297 -0.01330 2.35290 A11 1.89243 -0.00087 0.00041 -0.00192 -0.00151 1.89092 A12 2.02455 0.00283 -0.00008 0.01489 0.01481 2.03936 A13 1.87213 0.00128 -0.00036 0.00468 0.00432 1.87645 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004077 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.021868 0.001800 NO RMS Displacement 0.006259 0.001200 NO Predicted change in Energy=-1.030151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975353 0.500329 0.006003 2 1 0 -3.054009 0.339220 0.006003 3 6 0 -1.261924 1.645103 0.006003 4 1 0 -1.595331 2.683696 0.006003 5 6 0 -1.008129 -0.645080 0.006003 6 6 0 0.191748 1.283967 0.006003 7 8 0 -1.119766 -1.857169 0.006003 8 8 0 1.231698 1.914703 0.006003 9 8 0 0.299487 -0.119340 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090621 0.000000 3 C 1.348884 2.217408 0.000000 4 H 2.216192 2.761216 1.090796 0.000000 5 C 1.499161 2.270346 2.304203 3.380171 0.000000 6 C 2.304434 3.380457 1.497859 2.269999 2.271768 7 O 2.507952 2.926674 3.505155 4.565700 1.217219 8 O 3.505086 4.566118 2.508154 2.929751 3.401370 9 O 2.357729 3.384702 2.356111 3.383393 1.409348 6 7 8 9 6 C 0.000000 7 O 3.403939 0.000000 8 O 1.216274 4.444817 0.000000 9 O 1.407436 2.243730 2.237487 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671873 -1.303336 0.000000 2 1 0 1.377124 -2.135247 0.000000 3 6 0 -0.677006 -1.300115 0.000000 4 1 0 -1.384088 -2.130701 0.000000 5 6 0 1.135799 0.122237 0.000000 6 6 0 -1.135966 0.125697 0.000000 7 8 0 2.224824 0.665972 0.000000 8 8 0 -2.219979 0.677275 0.000000 9 8 0 0.000000 0.956636 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3896754 2.4806858 1.7869370 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0063330108 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 4.855419 Diff= 0.519D+00 RMSDP= 0.283D+00. It= 2 PL= 0.477D-01 DiagD=T ESCF= -2.729150 Diff=-0.758D+01 RMSDP= 0.815D-02. It= 3 PL= 0.172D-01 DiagD=F ESCF= -3.252992 Diff=-0.524D+00 RMSDP= 0.417D-02. It= 4 PL= 0.424D-02 DiagD=F ESCF= -3.345545 Diff=-0.926D-01 RMSDP= 0.469D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -3.314888 Diff= 0.307D-01 RMSDP= 0.195D-03. It= 6 PL= 0.806D-03 DiagD=F ESCF= -3.315126 Diff=-0.238D-03 RMSDP= 0.187D-03. It= 7 PL= 0.501D-04 DiagD=F ESCF= -3.315264 Diff=-0.138D-03 RMSDP= 0.103D-04. It= 8 PL= 0.280D-04 DiagD=F ESCF= -3.315198 Diff= 0.666D-04 RMSDP= 0.477D-05. It= 9 PL= 0.168D-04 DiagD=F ESCF= -3.315198 Diff=-0.129D-06 RMSDP= 0.526D-05. It= 10 PL= 0.207D-05 DiagD=F ESCF= -3.315198 Diff=-0.983D-07 RMSDP= 0.314D-06. It= 11 PL= 0.125D-05 DiagD=F ESCF= -3.315198 Diff= 0.504D-07 RMSDP= 0.144D-06. It= 12 PL= 0.652D-06 DiagD=F ESCF= -3.315198 Diff=-0.133D-09 RMSDP= 0.158D-06. It= 13 PL= 0.928D-07 DiagD=F ESCF= -3.315198 Diff=-0.874D-10 RMSDP= 0.144D-07. Energy= -0.121833662064 NIter= 14. Dipole moment= -0.002820 -1.801862 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001261244 -0.000573239 0.000000000 2 1 0.000221221 -0.000028053 0.000000000 3 6 -0.000111682 -0.000153434 0.000000000 4 1 0.000258479 -0.000175708 0.000000000 5 6 -0.001206080 -0.000947918 0.000000000 6 6 -0.000564422 0.001083901 0.000000000 7 8 0.000495221 0.001873208 0.000000000 8 8 0.000462342 0.000962787 0.000000000 9 8 -0.000816323 -0.002041543 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041543 RMS 0.000762027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001910732 RMS 0.000576125 Search for a local minimum. Step number 11 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1380970E-04 0.1108988E-03 0.1245253 Update second derivatives using D2CorL and points 10 11 Trust test= 9.31D-01 RLast= 3.24D-02 DXMaxT set to 5.00D-01 RFO step: Lambda= 3.09626232D-06. Quartic linear search produced a step of -0.06295. Iteration 1 RMS(Cart)= 0.00114897 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06098 -0.00021 -0.00005 -0.00039 -0.00044 2.06054 R2 2.54902 -0.00021 0.00005 -0.00038 -0.00033 2.54869 R3 2.83300 -0.00117 -0.00037 -0.00233 -0.00270 2.83030 R4 2.06131 -0.00025 -0.00025 -0.00020 -0.00045 2.06086 R5 2.83054 -0.00060 -0.00061 -0.00064 -0.00125 2.82929 R6 2.30021 -0.00191 -0.00029 -0.00094 -0.00123 2.29898 R7 2.66328 -0.00047 -0.00008 0.00023 0.00015 2.66343 R8 2.29843 0.00089 0.00017 0.00014 0.00031 2.29874 R9 2.65967 0.00169 0.00061 0.00190 0.00251 2.66218 A1 2.27637 -0.00021 0.00010 -0.00073 -0.00062 2.27574 A2 2.12379 -0.00033 -0.00023 -0.00038 -0.00061 2.12317 A3 1.88303 0.00054 0.00013 0.00111 0.00124 1.88427 A4 2.27366 0.00016 -0.00004 0.00092 0.00088 2.27454 A5 1.88460 0.00008 -0.00003 -0.00001 -0.00004 1.88456 A6 2.12492 -0.00024 0.00007 -0.00091 -0.00083 2.12409 A7 2.34849 0.00037 -0.00086 0.00285 0.00199 2.35048 A8 1.88977 0.00000 0.00008 -0.00027 -0.00018 1.88959 A9 2.04492 -0.00037 0.00078 -0.00258 -0.00180 2.04312 A10 2.35290 -0.00038 0.00084 -0.00243 -0.00159 2.35131 A11 1.89092 -0.00058 0.00010 -0.00081 -0.00072 1.89021 A12 2.03936 0.00096 -0.00093 0.00324 0.00230 2.04167 A13 1.87645 -0.00004 -0.00027 -0.00002 -0.00030 1.87616 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.003823 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-8.482614D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974561 0.499982 0.006003 2 1 0 -3.053052 0.339336 0.006003 3 6 0 -1.261486 1.644769 0.006003 4 1 0 -1.594146 2.683353 0.006003 5 6 0 -1.009418 -0.645312 0.006003 6 6 0 0.191611 1.284061 0.006003 7 8 0 -1.119811 -1.856861 0.006003 8 8 0 1.230581 1.916726 0.006003 9 8 0 0.298705 -0.120625 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090390 0.000000 3 C 1.348707 2.216724 0.000000 4 H 2.216263 2.760946 1.090559 0.000000 5 C 1.497732 2.268474 2.303912 3.379633 0.000000 6 C 2.303710 3.379400 1.497197 2.268688 2.272653 7 O 2.507052 2.925868 3.504495 4.564925 1.216568 8 O 3.504297 4.564830 2.506862 2.926910 3.403180 9 O 2.356457 3.383170 2.356016 3.383072 1.409426 6 7 8 9 6 C 0.000000 7 O 3.403707 0.000000 8 O 1.216439 4.445706 0.000000 9 O 1.408763 2.242031 2.240356 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673564 -1.301210 0.000000 2 1 0 1.379556 -2.132189 0.000000 3 6 0 -0.675143 -1.300278 0.000000 4 1 0 -1.381390 -2.131263 0.000000 5 6 0 1.136397 0.123215 0.000000 6 6 0 -1.136256 0.124143 0.000000 7 8 0 2.223507 0.669319 0.000000 8 8 0 -2.222198 0.672279 0.000000 9 8 0 0.000000 0.956931 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3977744 2.4796674 1.7870410 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0172782342 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 4.850969 Diff= 0.515D+00 RMSDP= 0.283D+00. It= 2 PL= 0.475D-01 DiagD=T ESCF= -2.730531 Diff=-0.758D+01 RMSDP= 0.814D-02. It= 3 PL= 0.175D-01 DiagD=F ESCF= -3.253488 Diff=-0.523D+00 RMSDP= 0.416D-02. It= 4 PL= 0.420D-02 DiagD=F ESCF= -3.345678 Diff=-0.922D-01 RMSDP= 0.468D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -3.315171 Diff= 0.305D-01 RMSDP= 0.194D-03. It= 6 PL= 0.830D-03 DiagD=F ESCF= -3.315407 Diff=-0.236D-03 RMSDP= 0.186D-03. It= 7 PL= 0.478D-04 DiagD=F ESCF= -3.315543 Diff=-0.136D-03 RMSDP= 0.101D-04. It= 8 PL= 0.241D-04 DiagD=F ESCF= -3.315477 Diff= 0.655D-04 RMSDP= 0.461D-05. It= 9 PL= 0.135D-04 DiagD=F ESCF= -3.315477 Diff=-0.120D-06 RMSDP= 0.500D-05. It= 10 PL= 0.210D-05 DiagD=F ESCF= -3.315477 Diff=-0.888D-07 RMSDP= 0.304D-06. It= 11 PL= 0.110D-05 DiagD=F ESCF= -3.315477 Diff= 0.451D-07 RMSDP= 0.139D-06. It= 12 PL= 0.581D-06 DiagD=F ESCF= -3.315477 Diff=-0.122D-09 RMSDP= 0.154D-06. It= 13 PL= 0.666D-07 DiagD=F ESCF= -3.315477 Diff=-0.934D-10 RMSDP= 0.126D-07. Energy= -0.121843929738 NIter= 14. Dipole moment= -0.000056 -1.801497 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283865 -0.000174757 0.000000000 2 1 -0.000041528 -0.000012416 0.000000000 3 6 -0.000225045 0.000019172 0.000000000 4 1 0.000097582 -0.000020543 0.000000000 5 6 -0.000154863 -0.000112860 0.000000000 6 6 0.000119592 0.000296742 0.000000000 7 8 0.000104525 0.000291190 0.000000000 8 8 0.000140981 0.000255106 0.000000000 9 8 -0.000325109 -0.000541634 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541634 RMS 0.000181839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452631 RMS 0.000133250 Search for a local minimum. Step number 12 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.3573873E-05 0.4779007E-05 0.7478274 Update second derivatives using D2CorL and points 11 12 Trust test= 1.21D+00 RLast= 6.06D-03 DXMaxT set to 5.00D-01 RFO step: Lambda= 9.61789536D-08. Quartic linear search produced a step of 0.26749. Iteration 1 RMS(Cart)= 0.00035942 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06054 0.00004 -0.00012 0.00031 0.00019 2.06073 R2 2.54869 0.00005 -0.00009 0.00015 0.00006 2.54875 R3 2.83030 -0.00021 -0.00072 0.00006 -0.00066 2.82964 R4 2.06086 -0.00005 -0.00012 0.00002 -0.00010 2.06076 R5 2.82929 0.00006 -0.00033 0.00073 0.00039 2.82969 R6 2.29898 -0.00030 -0.00033 0.00012 -0.00020 2.29878 R7 2.66343 -0.00016 0.00004 -0.00025 -0.00021 2.66322 R8 2.29874 0.00025 0.00008 -0.00005 0.00003 2.29877 R9 2.66218 0.00045 0.00067 0.00039 0.00106 2.66324 A1 2.27574 -0.00005 -0.00017 -0.00007 -0.00024 2.27551 A2 2.12317 -0.00006 -0.00016 0.00009 -0.00007 2.12310 A3 1.88427 0.00011 0.00033 -0.00002 0.00031 1.88458 A4 2.27454 0.00008 0.00023 0.00044 0.00068 2.27521 A5 1.88456 0.00002 -0.00001 0.00012 0.00011 1.88467 A6 2.12409 -0.00010 -0.00022 -0.00056 -0.00079 2.12330 A7 2.35048 0.00008 0.00053 0.00007 0.00061 2.35109 A8 1.88959 0.00002 -0.00005 0.00006 0.00001 1.88959 A9 2.04312 -0.00010 -0.00048 -0.00013 -0.00061 2.04250 A10 2.35131 -0.00006 -0.00042 0.00030 -0.00013 2.35119 A11 1.89021 -0.00022 -0.00019 -0.00050 -0.00069 1.88951 A12 2.04167 0.00028 0.00062 0.00020 0.00082 2.04248 A13 1.87616 0.00007 -0.00008 0.00034 0.00026 1.87642 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.001156 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-7.276454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974510 0.499787 0.006003 2 1 0 -3.053118 0.339241 0.006003 3 6 0 -1.261564 1.644694 0.006003 4 1 0 -1.593641 2.683412 0.006003 5 6 0 -1.009797 -0.645413 0.006003 6 6 0 0.191820 1.284284 0.006003 7 8 0 -1.119664 -1.856902 0.006003 8 8 0 1.230574 1.917338 0.006003 9 8 0 0.298322 -0.121012 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090491 0.000000 3 C 1.348741 2.216725 0.000000 4 H 2.216591 2.761378 1.090509 0.000000 5 C 1.497383 2.268194 2.303905 3.379638 0.000000 6 C 2.304001 3.379753 1.497405 2.268354 2.273239 7 O 2.506940 2.925968 3.504470 4.564987 1.216460 8 O 3.504570 4.565129 2.507008 2.926271 3.403962 9 O 2.356089 3.382895 2.356048 3.382945 1.409316 6 7 8 9 6 C 0.000000 7 O 3.403974 0.000000 8 O 1.216457 4.446179 0.000000 9 O 1.409326 2.241428 2.241420 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674379 -1.300652 0.000000 2 1 0 -1.380791 -2.131405 0.000000 3 6 0 0.674362 -1.300614 0.000000 4 1 0 1.380587 -2.131551 0.000000 5 6 0 -1.136598 0.123605 0.000000 6 6 0 1.136641 0.123647 0.000000 7 8 0 -2.223086 0.670706 0.000000 8 8 0 2.223092 0.670812 0.000000 9 8 0 0.000000 0.956862 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988408 2.4790432 1.7868000 Standard basis: VSTO-3G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0113842370 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.996D+00 DiagD=T ESCF= 89.571140 Diff= 0.852D+02 RMSDP= 0.283D+00. It= 2 PL= 0.158D+00 DiagD=T ESCF= 5.469693 Diff=-0.841D+02 RMSDP= 0.367D-01. It= 3 PL= 0.467D-01 DiagD=T ESCF= -2.318380 Diff=-0.779D+01 RMSDP= 0.155D-01. It= 4 PL= 0.208D-01 DiagD=F ESCF= -3.559822 Diff=-0.124D+01 RMSDP= 0.271D-02. It= 5 PL= 0.105D-01 DiagD=F ESCF= -3.299114 Diff= 0.261D+00 RMSDP= 0.139D-02. It= 6 PL= 0.613D-02 DiagD=F ESCF= -3.310638 Diff=-0.115D-01 RMSDP= 0.156D-02. It= 7 PL= 0.607D-03 DiagD=F ESCF= -3.320353 Diff=-0.972D-02 RMSDP= 0.952D-04. It= 8 PL= 0.327D-03 DiagD=F ESCF= -3.315477 Diff= 0.488D-02 RMSDP= 0.493D-04. It= 9 PL= 0.189D-03 DiagD=F ESCF= -3.315490 Diff=-0.135D-04 RMSDP= 0.580D-04. It= 10 PL= 0.179D-04 DiagD=F ESCF= -3.315502 Diff=-0.121D-04 RMSDP= 0.308D-05. It= 11 PL= 0.921D-05 DiagD=F ESCF= -3.315496 Diff= 0.648D-05 RMSDP= 0.134D-05. It= 12 PL= 0.512D-05 DiagD=F ESCF= -3.315496 Diff=-0.112D-07 RMSDP= 0.133D-05. It= 13 PL= 0.623D-06 DiagD=F ESCF= -3.315496 Diff=-0.710D-08 RMSDP= 0.109D-06. It= 14 PL= 0.285D-06 DiagD=F ESCF= -3.315496 Diff= 0.351D-08 RMSDP= 0.526D-07. Energy= -0.121844617973 NIter= 15. Dipole moment= 0.000042 -1.801605 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066271 0.000038099 0.000000000 2 1 0.000007750 0.000007218 0.000000000 3 6 -0.000035363 -0.000039025 0.000000000 4 1 0.000023260 -0.000012159 0.000000000 5 6 0.000074834 0.000068818 0.000000000 6 6 -0.000065828 -0.000110209 0.000000000 7 8 -0.000013575 -0.000014082 0.000000000 8 8 -0.000001161 0.000023769 0.000000000 9 8 -0.000056188 0.000037571 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110209 RMS 0.000039323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091809 RMS 0.000028112 Search for a local minimum. Step number 13 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7831856E-07 0.3780764E-06 0.2071501 Update second derivatives using D2CorL and points 12 13 Trust test= 9.46D-01 RLast= 2.25D-03 DXMaxT set to 5.00D-01 RFO step: Lambda= 1.01108853D-08. Quartic linear search produced a step of -0.05178. Iteration 1 RMS(Cart)= 0.00008571 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 -0.00001 -0.00001 -0.00001 -0.00002 2.06071 R2 2.54875 -0.00009 0.00000 -0.00012 -0.00012 2.54863 R3 2.82964 -0.00002 0.00003 -0.00008 -0.00004 2.82960 R4 2.06076 -0.00002 0.00000 -0.00005 -0.00005 2.06072 R5 2.82969 -0.00005 -0.00002 -0.00007 -0.00009 2.82959 R6 2.29878 0.00002 0.00001 0.00001 0.00002 2.29880 R7 2.66322 -0.00008 0.00001 -0.00009 -0.00008 2.66314 R8 2.29877 0.00001 0.00000 0.00005 0.00005 2.29882 R9 2.66324 -0.00007 -0.00006 -0.00010 -0.00016 2.66308 A1 2.27551 -0.00001 0.00001 -0.00006 -0.00005 2.27546 A2 2.12310 0.00000 0.00000 0.00003 0.00003 2.12313 A3 1.88458 0.00000 -0.00002 0.00003 0.00002 1.88460 A4 2.27521 0.00003 -0.00004 0.00017 0.00013 2.27534 A5 1.88467 -0.00002 -0.00001 -0.00006 -0.00007 1.88460 A6 2.12330 -0.00001 0.00004 -0.00010 -0.00006 2.12324 A7 2.35109 -0.00002 -0.00003 0.00001 -0.00002 2.35107 A8 1.88959 0.00001 0.00000 0.00001 0.00001 1.88960 A9 2.04250 0.00001 0.00003 -0.00002 0.00001 2.04251 A10 2.35119 -0.00004 0.00001 -0.00023 -0.00022 2.35097 A11 1.88951 0.00003 0.00004 0.00007 0.00011 1.88962 A12 2.04248 0.00001 -0.00004 0.00016 0.00011 2.04260 A13 1.87642 -0.00002 -0.00001 -0.00005 -0.00007 1.87635 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.832725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3487 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.4974 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4974 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.2165 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4093 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.2165 -DE/DX = 0.0 ! ! R9 R(6,9) 1.4093 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 130.377 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6446 -DE/DX = 0.0 ! ! A3 A(3,1,5) 107.9784 -DE/DX = 0.0 ! ! A4 A(1,3,4) 130.3601 -DE/DX = 0.0 ! ! A5 A(1,3,6) 107.9837 -DE/DX = 0.0 ! ! A6 A(4,3,6) 121.6563 -DE/DX = 0.0 ! ! A7 A(1,5,7) 134.7075 -DE/DX = 0.0 ! ! A8 A(1,5,9) 108.2657 -DE/DX = 0.0 ! ! A9 A(7,5,9) 117.0268 -DE/DX = 0.0 ! ! A10 A(3,6,8) 134.7131 -DE/DX = 0.0 ! ! A11 A(3,6,9) 108.2612 -DE/DX = 0.0 ! ! A12 A(8,6,9) 117.0257 -DE/DX = 0.0 ! ! A13 A(5,9,6) 107.511 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 180.0 -DE/DX = 0.0 ! ! D7 D(1,3,6,8) 180.0 -DE/DX = 0.0 ! ! D8 D(1,3,6,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,3,6,8) 0.0 -DE/DX = 0.0 ! ! D10 D(1,5,9,6) 0.0 -DE/DX = 0.0 ! ! D11 D(7,5,9,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,6,9,5) 0.0 -DE/DX = 0.0 ! ! D13 D(8,6,9,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.974510 0.499787 0.006003 2 1 0 -3.053118 0.339241 0.006003 3 6 0 -1.261564 1.644694 0.006003 4 1 0 -1.593641 2.683412 0.006003 5 6 0 -1.009797 -0.645413 0.006003 6 6 0 0.191820 1.284284 0.006003 7 8 0 -1.119664 -1.856902 0.006003 8 8 0 1.230574 1.917338 0.006003 9 8 0 0.298322 -0.121012 0.006003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090491 0.000000 3 C 1.348741 2.216725 0.000000 4 H 2.216591 2.761378 1.090509 0.000000 5 C 1.497383 2.268194 2.303905 3.379638 0.000000 6 C 2.304001 3.379753 1.497405 2.268354 2.273239 7 O 2.506940 2.925968 3.504470 4.564987 1.216460 8 O 3.504570 4.565129 2.507008 2.926271 3.403962 9 O 2.356089 3.382895 2.356048 3.382945 1.409316 6 7 8 9 6 C 0.000000 7 O 3.403974 0.000000 8 O 1.216457 4.446179 0.000000 9 O 1.409326 2.241428 2.241420 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674379 -1.300652 0.000000 2 1 0 -1.380791 -2.131405 0.000000 3 6 0 0.674362 -1.300614 0.000000 4 1 0 1.380587 -2.131551 0.000000 5 6 0 -1.136598 0.123605 0.000000 6 6 0 1.136641 0.123647 0.000000 7 8 0 -2.223086 0.670706 0.000000 8 8 0 2.223092 0.670812 0.000000 9 8 0 0.000000 0.956862 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988408 2.4790432 1.7868000 ********************************************************************** 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 -- -1.56160 -1.46448 -1.39455 -1.28141 -0.99106 Alpha occ. eigenvalues -- -0.85086 -0.84150 -0.69442 -0.65607 -0.65403 Alpha occ. eigenvalues -- -0.61331 -0.57418 -0.56930 -0.56434 -0.47701 Alpha occ. eigenvalues -- -0.45214 -0.44345 -0.44184 Alpha virt. eigenvalues -- -0.05950 0.03456 0.03506 0.04417 0.06285 Alpha virt. eigenvalues -- 0.08132 0.11907 0.12556 0.13330 0.17666 Alpha virt. eigenvalues -- 0.20776 0.21032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153100 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.809170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153097 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809184 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687673 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223856 0.000000 0.000000 8 O 0.000000 6.223839 0.000000 9 O 0.000000 0.000000 6.252376 Mulliken atomic charges: 1 1 C -0.153100 2 H 0.190830 3 C -0.153097 4 H 0.190816 5 C 0.312294 6 C 0.312327 7 O -0.223856 8 O -0.223839 9 O -0.252376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037729 2 H 0.000000 3 C 0.037719 4 H 0.000000 5 C 0.312294 6 C 0.312327 7 O -0.223856 8 O -0.223839 9 O -0.252376 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H2O3|PCUSER|17-Feb-2011|0||# opt am1 geom =connectivity||maleic anhydride am1 optimisation||0,1|C,-1.9745096493, 0.4997873258,0.00600306|H,-3.0531176846,0.3392410518,0.00600306|C,-1.2 615644186,1.6446940185,0.00600306|H,-1.593640919,2.6834116982,0.006003 06|C,-1.0097969779,-0.6454134162,0.00600306|C,0.1918200887,1.284283852 4,0.00600306|O,-1.1196640594,-1.856902059,0.00600306|O,1.2305739534,1. 9173376346,0.00600306|O,0.2983219567,-0.1210121462,0.00600306||Version =IA32W-G03RevE.01|State=1-A'|HF=-0.1218446|RMSD=0.000e+000|RMSF=3.932e -005|Thermal=0.|Dipole=-1.5293339,0.9523226,0.|PG=CS [SG(C4H2O3)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 17 14:50:08 2011.