Entering Link 1 = C:\G09W\l1.exe PID= 3948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\malei c anhydride AM1 opt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ maleic anhydride AM1 opt ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.1406 -0.16276 -0.00005 O 0. -0.9578 0.0003 C -1.1406 -0.16276 -0.00005 C -0.65783 1.2553 0.00006 C 0.65783 1.2553 0. H -1.32918 2.08186 -0.00005 H 1.32918 2.08186 0.00024 O -2.243 -0.60074 -0.00014 O 2.243 -0.60074 -0.00015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3903 estimate D2E/DX2 ! ! R2 R(1,5) 1.498 estimate D2E/DX2 ! ! R3 R(1,9) 1.1862 estimate D2E/DX2 ! ! R4 R(2,3) 1.3903 estimate D2E/DX2 ! ! R5 R(3,4) 1.498 estimate D2E/DX2 ! ! R6 R(3,8) 1.1862 estimate D2E/DX2 ! ! R7 R(4,5) 1.3157 estimate D2E/DX2 ! ! R8 R(4,6) 1.0649 estimate D2E/DX2 ! ! R9 R(5,7) 1.0649 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.0767 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.4548 estimate D2E/DX2 ! ! A3 A(5,1,9) 130.4685 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.2448 estimate D2E/DX2 ! ! A5 A(2,3,4) 106.0766 estimate D2E/DX2 ! ! A6 A(2,3,8) 123.4546 estimate D2E/DX2 ! ! A7 A(4,3,8) 130.4687 estimate D2E/DX2 ! ! A8 A(3,4,5) 108.801 estimate D2E/DX2 ! ! A9 A(3,4,6) 122.1148 estimate D2E/DX2 ! ! A10 A(5,4,6) 129.0843 estimate D2E/DX2 ! ! A11 A(1,5,4) 108.8009 estimate D2E/DX2 ! ! A12 A(1,5,7) 122.1148 estimate D2E/DX2 ! ! A13 A(4,5,7) 129.0843 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0272 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -179.9831 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -0.0139 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 179.9702 estimate D2E/DX2 ! ! D5 D(9,1,5,4) 179.9974 estimate D2E/DX2 ! ! D6 D(9,1,5,7) -0.0185 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0293 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 179.9837 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0202 estimate D2E/DX2 ! ! D10 D(2,3,4,6) -179.993 estimate D2E/DX2 ! ! D11 D(8,3,4,5) -179.9941 estimate D2E/DX2 ! ! D12 D(8,3,4,6) -0.0073 estimate D2E/DX2 ! ! D13 D(3,4,5,1) -0.0038 estimate D2E/DX2 ! ! D14 D(3,4,5,7) -179.9864 estimate D2E/DX2 ! ! D15 D(6,4,5,1) -179.9893 estimate D2E/DX2 ! ! D16 D(6,4,5,7) 0.028 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140602 -0.162762 -0.000052 2 8 0 0.000000 -0.957796 0.000301 3 6 0 -1.140604 -0.162763 -0.000052 4 6 0 -0.657830 1.255300 0.000055 5 6 0 0.657827 1.255301 0.000001 6 1 0 -1.329181 2.081860 -0.000052 7 1 0 1.329177 2.081861 0.000243 8 8 0 -2.242996 -0.600740 -0.000139 9 8 0 2.243001 -0.600737 -0.000149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390342 0.000000 3 C 2.281206 1.390344 0.000000 4 C 2.290253 2.308795 1.497990 0.000000 5 C 1.497990 2.308795 2.290253 1.315657 0.000000 6 H 3.337388 3.317564 2.252531 1.064854 2.152069 7 H 2.252530 3.317563 3.337387 2.152069 1.064853 8 O 3.411827 2.271238 1.186209 2.440827 3.443786 9 O 1.186215 2.271243 3.411833 3.443791 2.440831 6 7 8 9 6 H 0.000000 7 H 2.658358 0.000000 8 O 2.833973 4.467300 0.000000 9 O 4.467305 2.833974 4.485997 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140602 -0.162762 -0.000052 2 8 0 0.000000 -0.957796 0.000301 3 6 0 -1.140604 -0.162763 -0.000052 4 6 0 -0.657830 1.255300 0.000055 5 6 0 0.657827 1.255301 0.000001 6 1 0 -1.329181 2.081860 -0.000052 7 1 0 1.329177 2.081861 0.000243 8 8 0 -2.242996 -0.600739 -0.000139 9 8 0 2.243001 -0.600737 -0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9007465 2.4519584 1.8091390 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 178.1270470552 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.110625675508 A.U. after 13 cycles Convg = 0.7448D-08 -V/T = 0.9954 ********************************************************************** 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 -- -1.58381 -1.49564 -1.42592 -1.29042 -0.99316 Alpha occ. eigenvalues -- -0.86258 -0.84472 -0.69897 -0.67202 -0.66295 Alpha occ. eigenvalues -- -0.62013 -0.58117 -0.57348 -0.57157 -0.48378 Alpha occ. eigenvalues -- -0.45036 -0.44661 -0.44386 Alpha virt. eigenvalues -- -0.05047 0.04001 0.04138 0.04253 0.07135 Alpha virt. eigenvalues -- 0.08207 0.13241 0.13469 0.14284 0.18677 Alpha virt. eigenvalues -- 0.20604 0.21196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.657199 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.263947 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.657197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177939 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819483 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.819483 0.000000 0.000000 8 O 0.000000 6.213406 0.000000 9 O 0.000000 0.000000 6.213409 Mulliken atomic charges: 1 1 C 0.342801 2 O -0.263947 3 C 0.342803 4 C -0.177939 5 C -0.177937 6 H 0.180517 7 H 0.180517 8 O -0.213406 9 O -0.213409 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342801 2 O -0.263947 3 C 0.342803 4 C 0.002578 5 C 0.002580 8 O -0.213406 9 O -0.213409 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 3.7905 Z= -0.0002 Tot= 3.7905 N-N= 1.781270470552D+02 E-N=-3.031455422125D+02 KE=-2.392746639435D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047660373 0.047740464 0.000025354 2 8 0.000000829 -0.050410201 -0.000018653 3 6 0.047672370 0.047745306 0.000034399 4 6 -0.031918817 0.001797218 -0.000032868 5 6 0.031918825 0.001796293 0.000009495 6 1 -0.015245738 0.014604576 0.000007992 7 1 0.015246008 0.014604944 -0.000006306 8 8 -0.057752756 -0.038941945 -0.000010520 9 8 0.057739651 -0.038936654 -0.000008892 ------------------------------------------------------------------- Cartesian Forces: Max 0.057752756 RMS 0.029988554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068050274 RMS 0.020356595 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01041 0.01085 0.01370 0.01806 0.02009 Eigenvalues --- 0.02470 0.16000 0.16000 0.22708 0.24765 Eigenvalues --- 0.25000 0.25000 0.31098 0.32393 0.37888 Eigenvalues --- 0.37888 0.44397 0.45989 0.60501 1.12066 Eigenvalues --- 1.12070 RFO step: Lambda=-2.37416293D-02 EMin= 1.04061555D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04942729 RMS(Int)= 0.00110327 Iteration 2 RMS(Cart)= 0.00149659 RMS(Int)= 0.00001318 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62737 0.02081 0.00000 0.03942 0.03940 2.66677 R2 2.83079 0.01626 0.00000 0.04791 0.04792 2.87871 R3 2.24162 0.06804 0.00000 0.05945 0.05945 2.30107 R4 2.62737 0.02081 0.00000 0.03942 0.03940 2.66677 R5 2.83079 0.01626 0.00000 0.04791 0.04792 2.87871 R6 2.24161 0.06805 0.00000 0.05946 0.05946 2.30107 R7 2.48623 0.04944 0.00000 0.07793 0.07795 2.56418 R8 2.01228 0.02095 0.00000 0.05203 0.05203 2.06431 R9 2.01228 0.02095 0.00000 0.05203 0.05203 2.06431 A1 1.85139 0.01154 0.00000 0.04087 0.04087 1.89225 A2 2.15469 -0.02243 0.00000 -0.08131 -0.08130 2.07339 A3 2.27711 0.01089 0.00000 0.04043 0.04044 2.31754 A4 1.92413 -0.00863 0.00000 -0.04183 -0.04187 1.88227 A5 1.85139 0.01154 0.00000 0.04087 0.04087 1.89225 A6 2.15469 -0.02243 0.00000 -0.08131 -0.08130 2.07339 A7 2.27711 0.01089 0.00000 0.04043 0.04044 2.31755 A8 1.89894 -0.00723 0.00000 -0.01996 -0.01993 1.87900 A9 2.13130 0.00097 0.00000 -0.00440 -0.00442 2.12689 A10 2.25295 0.00626 0.00000 0.02436 0.02435 2.27729 A11 1.89893 -0.00723 0.00000 -0.01996 -0.01993 1.87900 A12 2.13130 0.00097 0.00000 -0.00440 -0.00442 2.12689 A13 2.25295 0.00626 0.00000 0.02436 0.02435 2.27729 D1 0.00047 -0.00001 0.00000 -0.00035 -0.00034 0.00013 D2 -3.14130 0.00000 0.00000 0.00000 -0.00002 -3.14132 D3 -0.00024 0.00001 0.00000 0.00014 0.00014 -0.00010 D4 3.14107 0.00001 0.00000 0.00027 0.00027 3.14134 D5 3.14155 -0.00001 0.00000 -0.00022 -0.00023 3.14132 D6 -0.00032 0.00000 0.00000 -0.00010 -0.00010 -0.00043 D7 -0.00051 0.00002 0.00000 0.00041 0.00040 -0.00011 D8 3.14131 0.00000 0.00000 -0.00001 0.00000 3.14131 D9 0.00035 -0.00001 0.00000 -0.00030 -0.00030 0.00005 D10 -3.14147 0.00000 0.00000 -0.00017 -0.00017 3.14154 D11 -3.14149 0.00000 0.00000 0.00014 0.00015 -3.14134 D12 -0.00013 0.00001 0.00000 0.00027 0.00028 0.00015 D13 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D14 -3.14136 0.00000 0.00000 -0.00003 -0.00004 -3.14139 D15 -3.14141 0.00000 0.00000 -0.00004 -0.00004 -3.14145 D16 0.00049 -0.00001 0.00000 -0.00018 -0.00018 0.00031 Item Value Threshold Converged? Maximum Force 0.068050 0.000450 NO RMS Force 0.020357 0.000300 NO Maximum Displacement 0.138632 0.001800 NO RMS Displacement 0.049709 0.001200 NO Predicted change in Energy=-1.246229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140561 -0.157050 0.000053 2 8 0 0.000001 -0.988064 0.000167 3 6 0 -1.140562 -0.157052 0.000066 4 6 0 -0.678454 1.294514 0.000035 5 6 0 0.678452 1.294515 0.000055 6 1 0 -1.387602 2.125428 -0.000089 7 1 0 1.387600 2.125429 0.000210 8 8 0 -2.243010 -0.674101 -0.000160 9 8 0 2.243011 -0.674096 -0.000181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411191 0.000000 3 C 2.281123 1.411193 0.000000 4 C 2.327199 2.381274 1.523347 0.000000 5 C 1.523347 2.381273 2.327200 1.356906 0.000000 6 H 3.406070 3.408706 2.295809 1.092387 2.226881 7 H 2.295809 3.408705 3.406071 2.226881 1.092386 8 O 3.422849 2.264878 1.217675 2.514614 3.522839 9 O 1.217675 2.264877 3.422850 3.522837 2.514612 6 7 8 9 6 H 0.000000 7 H 2.775202 0.000000 8 O 2.927300 4.584616 0.000000 9 O 4.584614 2.927297 4.486021 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140561 -0.141258 0.000053 2 8 0 0.000000 -0.972271 0.000168 3 6 0 -1.140562 -0.141257 0.000066 4 6 0 -0.678452 1.310308 0.000035 5 6 0 0.678454 1.310307 0.000055 6 1 0 -1.387599 2.141223 -0.000088 7 1 0 1.387603 2.141220 0.000211 8 8 0 -2.243011 -0.658305 -0.000160 9 8 0 2.243010 -0.658306 -0.000181 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3389238 2.4403451 1.7620102 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.3759857773 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.120309499750 A.U. after 13 cycles Convg = 0.5367D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005404154 0.017746415 -0.000010089 2 8 -0.000000967 0.005990286 0.000000325 3 6 0.005405264 0.017746218 -0.000017760 4 6 0.012127458 -0.016951602 -0.000002061 5 6 -0.012127954 -0.016951490 0.000015381 6 1 0.001105841 -0.002680929 0.000004485 7 1 -0.001105859 -0.002680856 -0.000008088 8 8 0.007448381 -0.001108879 0.000009680 9 8 -0.007448010 -0.001109163 0.000008126 ------------------------------------------------------------------- Cartesian Forces: Max 0.017746415 RMS 0.007989051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019746879 RMS 0.006157231 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.68D-03 DEPred=-1.25D-02 R= 7.77D-01 SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6989D-01 Trust test= 7.77D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01007 0.01053 0.01370 0.01778 0.02033 Eigenvalues --- 0.02494 0.15910 0.16000 0.21830 0.22742 Eigenvalues --- 0.24886 0.25000 0.31094 0.34865 0.37888 Eigenvalues --- 0.39492 0.45934 0.46559 0.69564 1.12068 Eigenvalues --- 1.16173 RFO step: Lambda=-2.30033527D-03 EMin= 1.00727320D-02 Quartic linear search produced a step of -0.14334. Iteration 1 RMS(Cart)= 0.01432270 RMS(Int)= 0.00008812 Iteration 2 RMS(Cart)= 0.00008955 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66677 -0.00938 -0.00565 -0.00693 -0.01258 2.65418 R2 2.87871 -0.01975 -0.00687 -0.04077 -0.04764 2.83107 R3 2.30107 -0.00627 -0.00852 0.00934 0.00081 2.30189 R4 2.66677 -0.00938 -0.00565 -0.00693 -0.01259 2.65418 R5 2.87871 -0.01975 -0.00687 -0.04077 -0.04764 2.83107 R6 2.30107 -0.00627 -0.00852 0.00934 0.00081 2.30189 R7 2.56418 -0.01666 -0.01117 -0.00484 -0.01600 2.54818 R8 2.06431 -0.00276 -0.00746 0.00596 -0.00150 2.06281 R9 2.06431 -0.00276 -0.00746 0.00596 -0.00150 2.06281 A1 1.89225 0.00016 -0.00586 0.01045 0.00459 1.89685 A2 2.07339 -0.00487 0.01165 -0.03553 -0.02387 2.04952 A3 2.31754 0.00472 -0.00580 0.02507 0.01928 2.33682 A4 1.88227 -0.00332 0.00600 -0.01756 -0.01157 1.87070 A5 1.89225 0.00016 -0.00586 0.01046 0.00460 1.89685 A6 2.07339 -0.00487 0.01165 -0.03553 -0.02387 2.04952 A7 2.31755 0.00472 -0.00580 0.02507 0.01928 2.33682 A8 1.87900 0.00151 0.00286 -0.00168 0.00119 1.88019 A9 2.12689 -0.00168 0.00063 -0.00730 -0.00667 2.12022 A10 2.27729 0.00018 -0.00349 0.00898 0.00548 2.28278 A11 1.87900 0.00151 0.00286 -0.00168 0.00119 1.88019 A12 2.12689 -0.00168 0.00063 -0.00730 -0.00667 2.12022 A13 2.27729 0.00018 -0.00349 0.00898 0.00548 2.28278 D1 0.00013 0.00000 0.00005 0.00009 0.00013 0.00026 D2 -3.14132 0.00000 0.00000 -0.00019 -0.00018 -3.14149 D3 -0.00010 0.00000 -0.00002 -0.00004 -0.00006 -0.00016 D4 3.14134 0.00000 -0.00004 0.00002 -0.00002 3.14132 D5 3.14132 0.00000 0.00003 0.00028 0.00031 -3.14156 D6 -0.00043 0.00001 0.00001 0.00034 0.00036 -0.00007 D7 -0.00011 0.00000 -0.00006 -0.00010 -0.00015 -0.00027 D8 3.14131 0.00001 0.00000 0.00028 0.00027 3.14158 D9 0.00005 0.00000 0.00004 0.00008 0.00012 0.00017 D10 3.14154 0.00000 0.00002 0.00014 0.00017 -3.14148 D11 -3.14134 -0.00001 -0.00002 -0.00037 -0.00040 3.14145 D12 0.00015 0.00000 -0.00004 -0.00031 -0.00035 -0.00020 D13 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D14 -3.14139 0.00000 0.00001 -0.00009 -0.00008 -3.14147 D15 -3.14145 0.00000 0.00001 -0.00009 -0.00008 -3.14154 D16 0.00031 0.00000 0.00003 -0.00016 -0.00013 0.00018 Item Value Threshold Converged? Maximum Force 0.019747 0.000450 NO RMS Force 0.006157 0.000300 NO Maximum Displacement 0.036529 0.001800 NO RMS Displacement 0.014373 0.001200 NO Predicted change in Energy=-1.439884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130376 -0.140386 -0.000044 2 8 0 0.000001 -0.974031 0.000099 3 6 0 -1.130377 -0.140388 -0.000094 4 6 0 -0.674220 1.286615 0.000006 5 6 0 0.674218 1.286616 0.000035 6 1 0 -1.387396 2.113027 -0.000006 7 1 0 1.387393 2.113029 0.000202 8 8 0 -2.223680 -0.677482 -0.000022 9 8 0 2.223681 -0.677477 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404532 0.000000 3 C 2.260753 1.404534 0.000000 4 C 2.300631 2.359045 1.498138 0.000000 5 C 1.498138 2.359045 2.300631 1.348438 0.000000 6 H 3.378913 3.384493 2.268025 1.091593 2.221082 7 H 2.268025 3.384493 3.378913 2.221082 1.091594 8 O 3.396788 2.243368 1.218106 2.501700 3.500785 9 O 1.218106 2.243367 3.396788 3.500784 2.501699 6 7 8 9 6 H 0.000000 7 H 2.774789 0.000000 8 O 2.913127 4.563638 0.000000 9 O 4.563638 2.913125 4.447361 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130376 -0.127365 -0.000045 2 8 0 0.000000 -0.961008 0.000098 3 6 0 -1.130377 -0.127364 -0.000095 4 6 0 -0.674219 1.299638 0.000005 5 6 0 0.674219 1.299638 0.000034 6 1 0 -1.387394 2.126051 -0.000007 7 1 0 1.387395 2.126050 0.000201 8 8 0 -2.223681 -0.664457 -0.000024 9 8 0 2.223680 -0.664457 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4173040 2.4817584 1.7896490 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0807605990 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121715837369 A.U. after 12 cycles Convg = 0.7644D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008736871 0.001431102 0.000022106 2 8 -0.000000527 -0.002844972 -0.000020275 3 6 -0.008737079 0.001430316 0.000031790 4 6 0.000134782 0.000436231 -0.000016998 5 6 -0.000134892 0.000436328 0.000000236 6 1 0.000835113 -0.000489295 0.000003015 7 1 -0.000835135 -0.000489317 -0.000003942 8 8 0.002705997 0.000045064 -0.000010041 9 8 -0.002705131 0.000044545 -0.000005889 ------------------------------------------------------------------- Cartesian Forces: Max 0.008737079 RMS 0.002594827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003947208 RMS 0.001387902 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-03 DEPred=-1.44D-03 R= 9.77D-01 SS= 1.41D+00 RLast= 8.56D-02 DXNew= 8.4853D-01 2.5683D-01 Trust test= 9.77D-01 RLast= 8.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00996 0.01042 0.01370 0.01781 0.02043 Eigenvalues --- 0.02504 0.16000 0.16045 0.19776 0.22744 Eigenvalues --- 0.25000 0.26182 0.31073 0.34440 0.37888 Eigenvalues --- 0.38708 0.45899 0.50229 0.74411 1.12068 Eigenvalues --- 1.15262 RFO step: Lambda=-1.72264921D-04 EMin= 9.95981466D-03 Quartic linear search produced a step of -0.03508. Iteration 1 RMS(Cart)= 0.00377587 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65418 0.00395 0.00044 0.00718 0.00762 2.66180 R2 2.83107 0.00061 0.00167 -0.00335 -0.00168 2.82939 R3 2.30189 -0.00245 -0.00003 -0.00179 -0.00182 2.30007 R4 2.65418 0.00395 0.00044 0.00717 0.00761 2.66180 R5 2.83107 0.00061 0.00167 -0.00335 -0.00168 2.82939 R6 2.30189 -0.00245 -0.00003 -0.00179 -0.00182 2.30007 R7 2.54818 0.00121 0.00056 0.00009 0.00065 2.54883 R8 2.06281 -0.00092 0.00005 -0.00227 -0.00222 2.06060 R9 2.06281 -0.00092 0.00005 -0.00227 -0.00222 2.06060 A1 1.89685 -0.00198 -0.00016 -0.00679 -0.00696 1.88989 A2 2.04952 -0.00034 0.00084 -0.00430 -0.00347 2.04605 A3 2.33682 0.00232 -0.00068 0.01110 0.01042 2.34724 A4 1.87070 0.00139 0.00041 0.00542 0.00582 1.87651 A5 1.89685 -0.00198 -0.00016 -0.00679 -0.00696 1.88989 A6 2.04952 -0.00034 0.00084 -0.00430 -0.00347 2.04605 A7 2.33682 0.00232 -0.00068 0.01110 0.01042 2.34724 A8 1.88019 0.00129 -0.00004 0.00409 0.00405 1.88424 A9 2.12022 -0.00032 0.00023 -0.00085 -0.00062 2.11959 A10 2.28278 -0.00097 -0.00019 -0.00323 -0.00342 2.27935 A11 1.88019 0.00129 -0.00004 0.00409 0.00405 1.88424 A12 2.12022 -0.00032 0.00023 -0.00085 -0.00062 2.11959 A13 2.28278 -0.00097 -0.00019 -0.00323 -0.00342 2.27935 D1 0.00026 -0.00001 0.00000 -0.00066 -0.00066 -0.00040 D2 -3.14149 0.00000 0.00001 0.00004 0.00004 -3.14145 D3 -0.00016 0.00000 0.00000 0.00036 0.00036 0.00020 D4 3.14132 0.00001 0.00000 0.00049 0.00049 -3.14137 D5 -3.14156 -0.00001 -0.00001 -0.00050 -0.00051 3.14112 D6 -0.00007 0.00000 -0.00001 -0.00037 -0.00038 -0.00046 D7 -0.00027 0.00001 0.00001 0.00070 0.00071 0.00044 D8 3.14158 0.00000 -0.00001 -0.00021 -0.00021 3.14137 D9 0.00017 -0.00001 0.00000 -0.00049 -0.00049 -0.00032 D10 -3.14148 -0.00001 -0.00001 -0.00044 -0.00044 3.14126 D11 3.14145 0.00001 0.00001 0.00063 0.00065 -3.14109 D12 -0.00020 0.00001 0.00001 0.00068 0.00069 0.00050 D13 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D14 -3.14147 0.00000 0.00000 -0.00007 -0.00007 -3.14154 D15 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14151 D16 0.00018 0.00000 0.00000 -0.00013 -0.00012 0.00006 Item Value Threshold Converged? Maximum Force 0.003947 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.010715 0.001800 NO RMS Displacement 0.003770 0.001200 NO Predicted change in Energy=-8.771297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136046 -0.138179 0.000200 2 8 0 0.000001 -0.970915 -0.000067 3 6 0 -1.136046 -0.138181 0.000214 4 6 0 -0.674392 1.286120 0.000054 5 6 0 0.674390 1.286121 0.000108 6 1 0 -1.383971 2.114078 -0.000085 7 1 0 1.383967 2.114080 0.000074 8 8 0 -2.225042 -0.681802 -0.000199 9 8 0 2.225044 -0.681798 -0.000142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408562 0.000000 3 C 2.272093 1.408563 0.000000 4 C 2.303544 2.355634 1.497250 0.000000 5 C 1.497250 2.355634 2.303544 1.348782 0.000000 6 H 3.379815 3.381206 2.265863 1.090420 2.218639 7 H 2.265863 3.381206 3.379815 2.218639 1.090420 8 O 3.404768 2.243747 1.217143 2.505441 3.504202 9 O 1.217143 2.243748 3.404768 3.504202 2.505441 6 7 8 9 6 H 0.000000 7 H 2.767938 0.000000 8 O 2.919648 4.565294 0.000000 9 O 4.565294 2.919648 4.450086 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136046 -0.124727 0.000196 2 8 0 0.000000 -0.957461 -0.000070 3 6 0 -1.136047 -0.124726 0.000210 4 6 0 -0.674391 1.299574 0.000050 5 6 0 0.674391 1.299574 0.000104 6 1 0 -1.383969 2.127533 -0.000089 7 1 0 1.383969 2.127532 0.000070 8 8 0 -2.225043 -0.668347 -0.000202 9 8 0 2.225043 -0.668346 -0.000145 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4132725 2.4758164 1.7862444 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0161771179 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121814911950 A.U. after 12 cycles Convg = 0.2309D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001711458 -0.000101122 -0.000060882 2 8 -0.000000017 -0.001078423 0.000045181 3 6 -0.001711394 -0.000101432 -0.000082602 4 6 0.000235268 0.000228146 0.000031005 5 6 -0.000235235 0.000228055 0.000020403 6 1 0.000234891 0.000269094 -0.000000449 7 1 -0.000234890 0.000269071 -0.000003159 8 8 0.001482983 0.000143340 0.000028382 9 8 -0.001483064 0.000143270 0.000022121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711458 RMS 0.000665733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001390917 RMS 0.000427354 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.91D-05 DEPred=-8.77D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1648D-02 Trust test= 1.13D+00 RLast= 2.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00992 0.01037 0.01373 0.01788 0.02040 Eigenvalues --- 0.02502 0.14414 0.16000 0.17393 0.22739 Eigenvalues --- 0.25000 0.28512 0.31087 0.35693 0.37888 Eigenvalues --- 0.41030 0.45915 0.47929 0.73285 1.11659 Eigenvalues --- 1.12068 RFO step: Lambda=-1.72415717D-05 EMin= 9.92197069D-03 Quartic linear search produced a step of 0.15227. Iteration 1 RMS(Cart)= 0.00245709 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66180 0.00035 0.00116 0.00034 0.00150 2.66329 R2 2.82939 0.00053 -0.00026 0.00111 0.00086 2.83025 R3 2.30007 -0.00139 -0.00028 -0.00127 -0.00155 2.29852 R4 2.66180 0.00035 0.00116 0.00034 0.00149 2.66329 R5 2.82939 0.00053 -0.00026 0.00111 0.00086 2.83025 R6 2.30007 -0.00139 -0.00028 -0.00127 -0.00155 2.29852 R7 2.54883 -0.00028 0.00010 -0.00082 -0.00072 2.54811 R8 2.06060 0.00005 -0.00034 0.00029 -0.00005 2.06055 R9 2.06060 0.00005 -0.00034 0.00029 -0.00005 2.06055 A1 1.88989 0.00013 -0.00106 0.00112 0.00006 1.88996 A2 2.04605 -0.00068 -0.00053 -0.00351 -0.00404 2.04202 A3 2.34724 0.00055 0.00159 0.00239 0.00397 2.35121 A4 1.87651 -0.00029 0.00089 -0.00157 -0.00069 1.87582 A5 1.88989 0.00013 -0.00106 0.00112 0.00006 1.88995 A6 2.04605 -0.00068 -0.00053 -0.00351 -0.00403 2.04202 A7 2.34724 0.00055 0.00159 0.00239 0.00397 2.35121 A8 1.88424 0.00001 0.00062 -0.00034 0.00028 1.88452 A9 2.11959 0.00036 -0.00009 0.00261 0.00252 2.12211 A10 2.27935 -0.00037 -0.00052 -0.00228 -0.00280 2.27656 A11 1.88424 0.00001 0.00062 -0.00033 0.00028 1.88452 A12 2.11959 0.00036 -0.00009 0.00261 0.00251 2.12211 A13 2.27935 -0.00037 -0.00052 -0.00227 -0.00280 2.27656 D1 -0.00040 0.00002 -0.00010 0.00194 0.00183 0.00144 D2 -3.14145 0.00000 0.00001 -0.00062 -0.00061 3.14113 D3 0.00020 -0.00001 0.00006 -0.00104 -0.00098 -0.00078 D4 -3.14137 -0.00001 0.00007 -0.00123 -0.00116 3.14065 D5 3.14112 0.00002 -0.00008 0.00215 0.00207 -3.13999 D6 -0.00046 0.00002 -0.00006 0.00195 0.00189 0.00144 D7 0.00044 -0.00002 0.00011 -0.00209 -0.00198 -0.00154 D8 3.14137 0.00001 -0.00003 0.00102 0.00098 -3.14083 D9 -0.00032 0.00002 -0.00007 0.00146 0.00139 0.00106 D10 3.14126 0.00002 -0.00007 0.00143 0.00136 -3.14056 D11 -3.14109 -0.00002 0.00010 -0.00241 -0.00231 3.13978 D12 0.00050 -0.00002 0.00011 -0.00244 -0.00234 -0.00185 D13 0.00007 0.00000 0.00001 -0.00025 -0.00024 -0.00017 D14 -3.14154 0.00000 -0.00001 -0.00003 -0.00004 -3.14158 D15 -3.14151 0.00000 0.00000 -0.00021 -0.00021 3.14147 D16 0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.006254 0.001800 NO RMS Displacement 0.002458 0.001200 NO Predicted change in Energy=-1.033063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136397 -0.137843 -0.000623 2 8 0 0.000001 -0.971438 0.000151 3 6 0 -1.136397 -0.137845 -0.000823 4 6 0 -0.674202 1.286757 -0.000092 5 6 0 0.674200 1.286758 -0.000114 6 1 0 -1.381445 2.116676 0.000318 7 1 0 1.381442 2.116678 0.000314 8 8 0 -2.222648 -0.685111 0.000477 9 8 0 2.222649 -0.685107 0.000548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409354 0.000000 3 C 2.272795 1.409354 0.000000 4 C 2.303857 2.356691 1.497703 0.000000 5 C 1.497703 2.356691 2.303857 1.348402 0.000000 6 H 3.379702 3.383022 2.267799 1.090394 2.216854 7 H 2.267799 3.383022 3.379702 2.216854 1.090394 8 O 3.403335 2.241015 1.216323 2.507179 3.504282 9 O 1.216323 2.241016 3.403335 3.504282 2.507179 6 7 8 9 6 H 0.000000 7 H 2.762887 0.000000 8 O 2.925343 4.565028 0.000000 9 O 4.565028 2.925343 4.445297 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136397 -0.123585 -0.000625 2 8 0 0.000000 -0.957179 0.000148 3 6 0 -1.136397 -0.123585 -0.000825 4 6 0 -0.674201 1.301016 -0.000094 5 6 0 0.674201 1.301016 -0.000117 6 1 0 -1.381443 2.130936 0.000315 7 1 0 1.381443 2.130936 0.000311 8 8 0 -2.222649 -0.670851 0.000474 9 8 0 2.222649 -0.670851 0.000545 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3961885 2.4799685 1.7870739 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0254708030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121822981893 A.U. after 11 cycles Convg = 0.5426D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375194 0.000050184 0.000219053 2 8 0.000000024 0.000422086 -0.000160412 3 6 0.000375294 0.000050128 0.000281460 4 6 -0.000350350 -0.000288664 -0.000110378 5 6 0.000350309 -0.000288756 -0.000068005 6 1 0.000010118 0.000110683 0.000006081 7 1 -0.000010117 0.000110691 0.000005317 8 8 -0.000429937 -0.000083167 -0.000096311 9 8 0.000429854 -0.000083186 -0.000076805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429937 RMS 0.000233343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000421277 RMS 0.000144656 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.07D-06 DEPred=-1.03D-05 R= 7.81D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5212D-02 Trust test= 7.81D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01033 0.01042 0.01396 0.01789 0.02037 Eigenvalues --- 0.02499 0.12477 0.16000 0.18425 0.22738 Eigenvalues --- 0.25000 0.28884 0.31087 0.36962 0.37888 Eigenvalues --- 0.41122 0.45914 0.50146 0.72902 1.12068 Eigenvalues --- 1.19124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.22760478D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81859 0.18141 Iteration 1 RMS(Cart)= 0.00137308 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66329 -0.00005 -0.00027 0.00029 0.00002 2.66332 R2 2.83025 -0.00018 -0.00016 -0.00020 -0.00035 2.82989 R3 2.29852 0.00042 0.00028 -0.00014 0.00014 2.29866 R4 2.66329 -0.00005 -0.00027 0.00029 0.00002 2.66332 R5 2.83025 -0.00018 -0.00016 -0.00020 -0.00035 2.82989 R6 2.29852 0.00042 0.00028 -0.00014 0.00014 2.29866 R7 2.54811 0.00030 0.00013 0.00018 0.00031 2.54842 R8 2.06055 0.00008 0.00001 0.00018 0.00019 2.06073 R9 2.06055 0.00008 0.00001 0.00018 0.00019 2.06073 A1 1.88996 -0.00015 -0.00001 -0.00043 -0.00045 1.88950 A2 2.04202 0.00021 0.00073 -0.00051 0.00022 2.04223 A3 2.35121 -0.00006 -0.00072 0.00095 0.00023 2.35144 A4 1.87582 0.00025 0.00013 0.00045 0.00058 1.87641 A5 1.88995 -0.00015 -0.00001 -0.00043 -0.00045 1.88950 A6 2.04202 0.00021 0.00073 -0.00050 0.00022 2.04223 A7 2.35121 -0.00006 -0.00072 0.00096 0.00022 2.35144 A8 1.88452 0.00002 -0.00005 0.00021 0.00016 1.88468 A9 2.12211 0.00007 -0.00046 0.00112 0.00067 2.12277 A10 2.27656 -0.00009 0.00051 -0.00133 -0.00083 2.27573 A11 1.88452 0.00002 -0.00005 0.00021 0.00016 1.88468 A12 2.12211 0.00007 -0.00046 0.00112 0.00067 2.12277 A13 2.27656 -0.00009 0.00051 -0.00133 -0.00083 2.27573 D1 0.00144 -0.00007 -0.00033 -0.00433 -0.00466 -0.00323 D2 3.14113 0.00001 0.00011 0.00141 0.00152 -3.14053 D3 -0.00078 0.00004 0.00018 0.00242 0.00260 0.00181 D4 3.14065 0.00005 0.00021 0.00285 0.00306 -3.13947 D5 -3.13999 -0.00006 -0.00038 -0.00478 -0.00516 3.13803 D6 0.00144 -0.00006 -0.00034 -0.00435 -0.00469 -0.00325 D7 -0.00154 0.00008 0.00036 0.00458 0.00494 0.00340 D8 -3.14083 -0.00002 -0.00018 -0.00216 -0.00234 3.14001 D9 0.00106 -0.00006 -0.00025 -0.00312 -0.00337 -0.00231 D10 -3.14056 -0.00005 -0.00025 -0.00308 -0.00333 3.13929 D11 3.13978 0.00007 0.00042 0.00533 0.00575 -3.13766 D12 -0.00185 0.00007 0.00042 0.00537 0.00579 0.00395 D13 -0.00017 0.00001 0.00004 0.00042 0.00046 0.00029 D14 -3.14158 0.00000 0.00001 -0.00007 -0.00006 3.14154 D15 3.14147 0.00001 0.00004 0.00037 0.00041 -3.14131 D16 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.004783 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-1.872765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136649 -0.137889 0.001486 2 8 0 0.000000 -0.971159 -0.000437 3 6 0 -1.136650 -0.137891 0.001709 4 6 0 -0.674285 1.286458 0.000305 5 6 0 0.674283 1.286459 0.000420 6 1 0 -1.380907 2.117035 -0.000588 7 1 0 1.380903 2.117038 -0.000402 8 8 0 -2.222924 -0.685265 -0.001232 9 8 0 2.222925 -0.685262 -0.001104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409366 0.000000 3 C 2.273299 1.409366 0.000000 4 C 2.303964 2.356161 1.497516 0.000000 5 C 1.497515 2.356162 2.303964 1.348568 0.000000 6 H 3.379760 3.382876 2.268118 1.090492 2.216678 7 H 2.268118 3.382876 3.379760 2.216678 1.090492 8 O 3.403874 2.241234 1.216396 2.507185 3.504498 9 O 1.216396 2.241235 3.403875 3.504498 2.507186 6 7 8 9 6 H 0.000000 7 H 2.761810 0.000000 8 O 2.926069 4.565136 0.000000 9 O 4.565137 2.926069 4.445849 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136649 -0.123558 0.001511 2 8 0 0.000000 -0.956827 -0.000074 3 6 0 -1.136650 -0.123558 0.001766 4 6 0 -0.674284 1.300790 -0.000195 5 6 0 0.674284 1.300791 -0.000100 6 1 0 -1.380905 2.131368 -0.001400 7 1 0 1.380905 2.131368 -0.001254 8 8 0 -2.222924 -0.670932 -0.000948 9 8 0 2.222925 -0.670932 -0.000883 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3976299 2.4793266 1.7868539 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0221358207 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121821902671 A.U. after 11 cycles Convg = 0.5505D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352836 -0.000010683 -0.000498888 2 8 0.000000060 0.000168119 0.000355495 3 6 0.000353126 -0.000010611 -0.000608628 4 6 -0.000200172 -0.000079381 0.000232556 5 6 0.000200097 -0.000079525 0.000160567 6 1 0.000013612 0.000029027 -0.000012115 7 1 -0.000013618 0.000029047 -0.000011939 8 8 -0.000240730 -0.000023026 0.000208640 9 8 0.000240461 -0.000022968 0.000174311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608628 RMS 0.000226819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224835 RMS 0.000098279 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.08D-06 DEPred=-1.87D-06 R=-5.76D-01 Trust test=-5.76D-01 RLast= 1.46D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.01035 0.01247 0.01782 0.02027 0.02497 Eigenvalues --- 0.04336 0.08224 0.16000 0.18007 0.22738 Eigenvalues --- 0.25000 0.28566 0.31088 0.36989 0.37888 Eigenvalues --- 0.40708 0.45916 0.50645 0.71854 1.12068 Eigenvalues --- 1.22213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.09905350D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34532 0.56473 0.08994 Iteration 1 RMS(Cart)= 0.00092349 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66332 -0.00008 -0.00015 0.00005 -0.00010 2.66321 R2 2.82989 -0.00007 0.00016 -0.00028 -0.00013 2.82977 R3 2.29866 0.00022 0.00005 0.00009 0.00014 2.29879 R4 2.66332 -0.00008 -0.00015 0.00005 -0.00010 2.66321 R5 2.82989 -0.00007 0.00016 -0.00028 -0.00013 2.82977 R6 2.29866 0.00022 0.00005 0.00009 0.00014 2.29879 R7 2.54842 0.00011 -0.00014 0.00029 0.00015 2.54857 R8 2.06073 0.00001 -0.00012 0.00017 0.00005 2.06078 R9 2.06073 0.00001 -0.00012 0.00017 0.00005 2.06078 A1 1.88950 0.00000 0.00029 -0.00037 -0.00008 1.88942 A2 2.04223 0.00010 0.00022 0.00011 0.00033 2.04257 A3 2.35144 -0.00010 -0.00051 0.00026 -0.00024 2.35119 A4 1.87641 0.00004 -0.00032 0.00048 0.00016 1.87656 A5 1.88950 0.00001 0.00029 -0.00037 -0.00008 1.88942 A6 2.04223 0.00010 0.00022 0.00011 0.00034 2.04257 A7 2.35144 -0.00010 -0.00050 0.00026 -0.00024 2.35119 A8 1.88468 -0.00002 -0.00013 0.00013 0.00000 1.88468 A9 2.12277 0.00004 -0.00066 0.00078 0.00012 2.12289 A10 2.27573 -0.00002 0.00079 -0.00091 -0.00012 2.27561 A11 1.88468 -0.00002 -0.00013 0.00013 0.00000 1.88468 A12 2.12277 0.00004 -0.00066 0.00078 0.00012 2.12289 A13 2.27573 -0.00002 0.00079 -0.00091 -0.00012 2.27561 D1 -0.00323 0.00016 0.00289 0.00036 0.00325 0.00002 D2 -3.14053 -0.00002 -0.00094 -0.00018 -0.00112 3.14153 D3 0.00181 -0.00009 -0.00161 -0.00026 -0.00187 -0.00005 D4 -3.13947 -0.00010 -0.00190 -0.00024 -0.00214 3.14157 D5 3.13803 0.00014 0.00319 0.00042 0.00361 -3.14154 D6 -0.00325 0.00013 0.00290 0.00043 0.00334 0.00008 D7 0.00340 -0.00017 -0.00305 -0.00034 -0.00339 0.00001 D8 3.14001 0.00004 0.00144 0.00010 0.00154 3.14155 D9 -0.00231 0.00012 0.00208 0.00018 0.00226 -0.00004 D10 3.13929 0.00012 0.00206 0.00023 0.00228 3.14158 D11 -3.13766 -0.00015 -0.00356 -0.00036 -0.00392 -3.14157 D12 0.00395 -0.00015 -0.00358 -0.00031 -0.00389 0.00005 D13 0.00029 -0.00002 -0.00028 0.00005 -0.00023 0.00006 D14 3.14154 0.00000 0.00004 0.00003 0.00007 -3.14157 D15 -3.14131 -0.00002 -0.00025 -0.00001 -0.00026 -3.14157 D16 -0.00006 0.00000 0.00007 -0.00002 0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003234 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-2.218674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136672 -0.137950 -0.000008 2 8 0 0.000001 -0.971100 -0.000026 3 6 0 -1.136672 -0.137952 -0.000003 4 6 0 -0.674324 1.286333 0.000016 5 6 0 0.674322 1.286334 0.000063 6 1 0 -1.380863 2.117014 0.000024 7 1 0 1.380859 2.117016 0.000109 8 8 0 -2.223152 -0.685088 -0.000060 9 8 0 2.223153 -0.685084 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409312 0.000000 3 C 2.273343 1.409312 0.000000 4 C 2.303972 2.355996 1.497449 0.000000 5 C 1.497449 2.355996 2.303972 1.348646 0.000000 6 H 3.379770 3.382785 2.268150 1.090518 2.216713 7 H 2.268150 3.382785 3.379770 2.216712 1.090518 8 O 3.404082 2.241475 1.216469 2.507063 3.504548 9 O 1.216469 2.241475 3.404082 3.504548 2.507063 6 7 8 9 6 H 0.000000 7 H 2.761722 0.000000 8 O 2.925957 4.565160 0.000000 9 O 4.565160 2.925957 4.446304 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136672 -0.123640 -0.000011 2 8 0 0.000000 -0.956789 -0.000029 3 6 0 -1.136672 -0.123640 -0.000006 4 6 0 -0.674323 1.300645 0.000013 5 6 0 0.674323 1.300645 0.000059 6 1 0 -1.380861 2.131327 0.000020 7 1 0 1.380861 2.131326 0.000105 8 8 0 -2.223152 -0.670775 -0.000064 9 8 0 2.223152 -0.670775 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3990065 2.4789069 1.7867421 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0205008335 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121824175147 A.U. after 11 cycles Convg = 0.3583D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192648 -0.000023076 0.000012511 2 8 -0.000000053 0.000019501 -0.000000987 3 6 0.000192608 -0.000023197 -0.000009113 4 6 -0.000102368 -0.000003160 0.000006522 5 6 0.000102379 -0.000003097 -0.000007715 6 1 0.000021659 0.000011549 0.000000022 7 1 -0.000021652 0.000011556 0.000000051 8 8 -0.000065455 0.000004997 0.000002729 9 8 0.000065529 0.000004927 -0.000004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192648 RMS 0.000062905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063953 RMS 0.000029673 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.27D-06 DEPred=-2.22D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 9.97D-03 DXNew= 4.2426D-01 2.9912D-02 Trust test= 1.02D+00 RLast= 9.97D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.01036 0.01247 0.01788 0.02027 0.02497 Eigenvalues --- 0.04425 0.10213 0.16000 0.17142 0.22738 Eigenvalues --- 0.25000 0.30437 0.31088 0.37609 0.37888 Eigenvalues --- 0.41643 0.45916 0.48570 0.73036 1.12068 Eigenvalues --- 1.18871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.10548214D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96557 -0.00626 0.00472 0.03597 Iteration 1 RMS(Cart)= 0.00012004 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66321 -0.00006 -0.00005 -0.00008 -0.00014 2.66308 R2 2.82977 -0.00001 -0.00001 0.00002 0.00000 2.82977 R3 2.29879 0.00006 0.00005 0.00002 0.00007 2.29886 R4 2.66321 -0.00006 -0.00005 -0.00008 -0.00014 2.66308 R5 2.82977 -0.00001 -0.00001 0.00002 0.00000 2.82977 R6 2.29879 0.00006 0.00005 0.00002 0.00007 2.29886 R7 2.54857 0.00002 0.00001 0.00006 0.00007 2.54864 R8 2.06078 -0.00001 -0.00001 0.00000 -0.00001 2.06077 R9 2.06078 -0.00001 -0.00001 0.00000 -0.00001 2.06077 A1 1.88942 0.00005 0.00002 0.00014 0.00016 1.88959 A2 2.04257 0.00001 0.00012 0.00005 0.00017 2.04274 A3 2.35119 -0.00006 -0.00014 -0.00019 -0.00034 2.35086 A4 1.87656 -0.00004 0.00000 -0.00013 -0.00014 1.87643 A5 1.88942 0.00005 0.00002 0.00014 0.00016 1.88959 A6 2.04257 0.00001 0.00012 0.00005 0.00017 2.04274 A7 2.35119 -0.00006 -0.00014 -0.00019 -0.00034 2.35086 A8 1.88468 -0.00003 -0.00002 -0.00008 -0.00009 1.88459 A9 2.12289 0.00004 -0.00012 0.00033 0.00021 2.12310 A10 2.27561 -0.00001 0.00014 -0.00025 -0.00011 2.27550 A11 1.88468 -0.00003 -0.00002 -0.00008 -0.00009 1.88459 A12 2.12289 0.00004 -0.00012 0.00033 0.00021 2.12310 A13 2.27561 -0.00001 0.00014 -0.00025 -0.00011 2.27550 D1 0.00002 0.00000 0.00001 -0.00008 -0.00007 -0.00005 D2 3.14153 0.00000 0.00000 0.00018 0.00018 -3.14147 D3 -0.00005 0.00000 -0.00001 0.00018 0.00017 0.00012 D4 3.14157 0.00000 -0.00001 0.00008 0.00007 -3.14155 D5 -3.14154 0.00000 0.00001 -0.00016 -0.00015 3.14150 D6 0.00008 0.00000 0.00001 -0.00026 -0.00025 -0.00017 D7 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 D8 3.14155 0.00000 0.00001 0.00015 0.00016 -3.14147 D9 -0.00004 0.00000 0.00001 0.00015 0.00015 0.00011 D10 3.14158 0.00000 0.00001 0.00004 0.00005 -3.14156 D11 -3.14157 0.00000 -0.00002 -0.00009 -0.00010 3.14151 D12 0.00005 0.00000 -0.00002 -0.00019 -0.00021 -0.00015 D13 0.00006 0.00000 0.00000 -0.00019 -0.00019 -0.00013 D14 -3.14157 0.00000 0.00000 -0.00008 -0.00008 3.14154 D15 -3.14157 0.00000 0.00000 -0.00007 -0.00008 3.14154 D16 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-6.187023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4093 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.4974 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2165 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4093 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.4974 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2165 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.3486 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.256 -DE/DX = 0.0 ! ! A2 A(2,1,9) 117.0305 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.7135 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 107.5192 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.256 -DE/DX = 0.0 ! ! A6 A(2,3,8) 117.0305 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.7135 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 107.9844 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6327 -DE/DX = 0.0 ! ! A10 A(5,4,6) 130.3829 -DE/DX = 0.0 ! ! A11 A(1,5,4) 107.9844 -DE/DX = 0.0 ! ! A12 A(1,5,7) 121.6327 -DE/DX = 0.0 ! ! A13 A(4,5,7) 130.3829 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0014 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -180.0034 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0031 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -180.0013 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 180.0029 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) 0.0047 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0006 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -180.0024 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.0026 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) -180.0007 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 180.0012 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) 0.0031 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0033 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) 180.0014 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) 180.0013 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136672 -0.137950 -0.000008 2 8 0 0.000001 -0.971100 -0.000026 3 6 0 -1.136672 -0.137952 -0.000003 4 6 0 -0.674324 1.286333 0.000016 5 6 0 0.674322 1.286334 0.000063 6 1 0 -1.380863 2.117014 0.000024 7 1 0 1.380859 2.117016 0.000109 8 8 0 -2.223152 -0.685088 -0.000060 9 8 0 2.223153 -0.685084 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409312 0.000000 3 C 2.273343 1.409312 0.000000 4 C 2.303972 2.355996 1.497449 0.000000 5 C 1.497449 2.355996 2.303972 1.348646 0.000000 6 H 3.379770 3.382785 2.268150 1.090518 2.216713 7 H 2.268150 3.382785 3.379770 2.216712 1.090518 8 O 3.404082 2.241475 1.216469 2.507063 3.504548 9 O 1.216469 2.241475 3.404082 3.504548 2.507063 6 7 8 9 6 H 0.000000 7 H 2.761722 0.000000 8 O 2.925957 4.565160 0.000000 9 O 4.565160 2.925957 4.446304 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136672 -0.123640 -0.000011 2 8 0 0.000000 -0.956789 -0.000029 3 6 0 -1.136672 -0.123640 -0.000006 4 6 0 -0.674323 1.300645 0.000013 5 6 0 0.674323 1.300645 0.000059 6 1 0 -1.380861 2.131327 0.000020 7 1 0 1.380861 2.131326 0.000105 8 8 0 -2.223152 -0.670775 -0.000064 9 8 0 2.223152 -0.670775 0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3990065 2.4789069 1.7867421 ********************************************************************** 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 -- -1.56140 -1.46446 -1.39467 -1.28145 -0.99107 Alpha occ. eigenvalues -- -0.85095 -0.84152 -0.69441 -0.65602 -0.65402 Alpha occ. eigenvalues -- -0.61331 -0.57421 -0.56928 -0.56434 -0.47705 Alpha occ. eigenvalues -- -0.45212 -0.44337 -0.44188 Alpha virt. eigenvalues -- -0.05949 0.03457 0.03506 0.04417 0.06285 Alpha virt. eigenvalues -- 0.08130 0.11909 0.12557 0.13332 0.17668 Alpha virt. eigenvalues -- 0.20776 0.21027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687650 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.252407 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687650 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153078 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153078 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809191 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.809191 0.000000 0.000000 8 O 0.000000 6.223878 0.000000 9 O 0.000000 0.000000 6.223878 Mulliken atomic charges: 1 1 C 0.312350 2 O -0.252407 3 C 0.312350 4 C -0.153078 5 C -0.153078 6 H 0.190809 7 H 0.190809 8 O -0.223878 9 O -0.223878 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312350 2 O -0.252407 3 C 0.312350 4 C 0.037732 5 C 0.037732 8 O -0.223878 9 O -0.223878 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5784 Z= 0.0001 Tot= 4.5784 N-N= 1.770205008335D+02 E-N=-3.014755083391D+02 KE=-2.375812073150D+01 1|1|UNPC-CHWS-LAP72|FOpt|RAM1|ZDO|C4H2O3|ECM10|04-Dec-2012|0||# opt am 1 geom=connectivity||maleic anhydride AM1 opt||0,1|C,1.136671702,-0.13 79504133,-0.0000076991|O,0.0000007203,-0.9710999276,-0.000025617|C,-1. 1366716832,-0.1379520881,-0.0000026946|C,-0.6743240942,1.2863330856,0. 0000164225|C,0.6743218486,1.2863340412,0.0000625729|H,-1.380862983,2.1 170143747,0.0000236389|H,1.3808594605,2.1170164077,0.0001086272|O,-2.2 231516174,-0.6850876114,-0.000059827|O,2.2231526393,-0.6850838688,0.00 00405762||Version=EM64W-G09RevC.01|State=1-A|HF=-0.1218242|RMSD=3.583e -009|RMSF=6.291e-005|Dipole=-0.0000017,1.8012999,0.0000388|PG=C01 [X(C 4H2O3)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 15:47:23 2012.