Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104868/Gau-16642.inp" -scrdir="/home/scan-user-1/run/104868/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16643. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 29-Jan-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8736013.cx1b/rwf -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- maleic anhydride optimisation ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66544 -1.28283 C 0. -0.66544 -1.28283 C 0. -1.1191 0.18125 C 0. 1.1191 0.18125 H 0. 1.30015 -2.14424 H 0. -1.30015 -2.14424 O 0. -2.31257 0.55204 O 0. 2.31257 0.55204 O 0. 0. 1.08435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 estimate D2E/DX2 ! ! R2 R(1,4) 1.5328 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5328 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,7) 1.2497 estimate D2E/DX2 ! ! R7 R(3,9) 1.438 estimate D2E/DX2 ! ! R8 R(4,8) 1.2497 estimate D2E/DX2 ! ! R9 R(4,9) 1.438 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.2158 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3837 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.4005 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2158 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3837 estimate D2E/DX2 ! ! A6 A(3,2,6) 126.4005 estimate D2E/DX2 ! ! A7 A(2,3,7) 124.4747 estimate D2E/DX2 ! ! A8 A(2,3,9) 111.6873 estimate D2E/DX2 ! ! A9 A(7,3,9) 123.838 estimate D2E/DX2 ! ! A10 A(1,4,8) 124.4747 estimate D2E/DX2 ! ! A11 A(1,4,9) 111.6873 estimate D2E/DX2 ! ! A12 A(8,4,9) 123.838 estimate D2E/DX2 ! ! A13 A(3,9,4) 102.1938 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.0 estimate D2E/DX2 ! ! D8 D(5,1,4,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,3,9) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,9,4) 0.0 estimate D2E/DX2 ! ! D14 D(7,3,9,4) 180.0 estimate D2E/DX2 ! ! D15 D(1,4,9,3) 0.0 estimate D2E/DX2 ! ! D16 D(8,4,9,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665445 -1.282831 2 6 0 0.000000 -0.665445 -1.282831 3 6 0 0.000000 -1.119097 0.181253 4 6 0 0.000000 1.119097 0.181253 5 1 0 0.000000 1.300154 -2.144244 6 1 0 0.000000 -1.300154 -2.144244 7 8 0 0.000000 -2.312569 0.552039 8 8 0 0.000000 2.312569 0.552039 9 8 0 0.000000 0.000000 1.084350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330890 0.000000 3 C 2.308274 1.532756 0.000000 4 C 1.532756 2.308274 2.238193 0.000000 5 H 1.069995 2.146069 3.355698 2.332535 0.000000 6 H 2.146069 1.069995 2.332535 3.355698 2.600309 7 O 3.497901 2.465718 1.249743 3.451639 4.507961 8 O 2.465718 3.497901 3.451639 1.249743 2.880091 9 O 2.458935 2.458935 1.438041 1.438041 3.480549 6 7 8 9 6 H 0.000000 7 O 2.880091 0.000000 8 O 4.507961 4.625137 0.000000 9 O 3.480549 2.373042 2.373042 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665445 -1.282831 2 6 0 0.000000 -0.665445 -1.282831 3 6 0 0.000000 -1.119097 0.181253 4 6 0 0.000000 1.119097 0.181253 5 1 0 0.000000 1.300154 -2.144244 6 1 0 0.000000 -1.300154 -2.144244 7 8 0 0.000000 -2.312569 0.552039 8 8 0 0.000000 2.312569 0.552039 9 8 0 0.000000 0.000000 1.084350 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4855542 2.3487135 1.7242752 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 175.2345482268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=1.55D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.100681655565 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9957 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.53378 -1.43541 -1.38094 -1.29035 -0.96850 Alpha occ. eigenvalues -- -0.85583 -0.83940 -0.69285 -0.65200 -0.64448 Alpha occ. eigenvalues -- -0.61108 -0.58027 -0.56647 -0.55085 -0.48363 Alpha occ. eigenvalues -- -0.44862 -0.44566 -0.44165 Alpha virt. eigenvalues -- -0.05664 0.02095 0.02657 0.02864 0.05047 Alpha virt. eigenvalues -- 0.08067 0.12515 0.12651 0.13969 0.16164 Alpha virt. eigenvalues -- 0.19723 0.20073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155739 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.700040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.700040 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809624 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809624 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 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.237804 0.000000 0.000000 8 O 0.000000 6.237804 0.000000 9 O 0.000000 0.000000 6.193585 Mulliken charges: 1 1 C -0.155739 2 C -0.155739 3 C 0.299960 4 C 0.299960 5 H 0.190376 6 H 0.190376 7 O -0.237804 8 O -0.237804 9 O -0.193585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034637 2 C 0.034637 3 C 0.299960 4 C 0.299960 7 O -0.237804 8 O -0.237804 9 O -0.193585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9654 Tot= 3.9654 N-N= 1.752345482268D+02 E-N=-2.982438614811D+02 KE=-2.358306565794D+01 Symmetry A1 KE=-1.206072073163D+01 Symmetry A2 KE=-9.188228474687D-01 Symmetry B1 KE=-2.544977274322D+00 Symmetry B2 KE=-8.058544804511D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.002351027 0.037381947 2 6 0.000000000 -0.002351027 0.037381947 3 6 0.000000000 -0.058645075 -0.001326227 4 6 0.000000000 0.058645075 -0.001326227 5 1 0.000000000 0.017513707 -0.005211874 6 1 0.000000000 -0.017513707 -0.005211874 7 8 0.000000000 0.072650699 -0.001313255 8 8 0.000000000 -0.072650699 -0.001313255 9 8 0.000000000 0.000000000 -0.059061181 ------------------------------------------------------------------- Cartesian Forces: Max 0.072650699 RMS 0.030063876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069769155 RMS 0.022526816 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 --- 0.00578 0.00607 0.00783 0.01351 0.01525 Eigenvalues --- 0.02076 0.16000 0.16000 0.22717 0.24731 Eigenvalues --- 0.25000 0.25000 0.28292 0.29083 0.37231 Eigenvalues --- 0.37231 0.38301 0.38800 0.56998 0.83332 Eigenvalues --- 0.83332 RFO step: Lambda=-3.91168095D-02 EMin= 5.78252191D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.06462743 RMS(Int)= 0.00295227 Iteration 2 RMS(Cart)= 0.00340913 RMS(Int)= 0.00031977 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00031974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031974 ClnCor: largest displacement from symmetrization is 1.78D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51502 0.02785 0.00000 0.04530 0.04476 2.55978 R2 2.89649 -0.02836 0.00000 -0.07933 -0.07949 2.81700 R3 2.02200 0.01458 0.00000 0.03362 0.03362 2.05562 R4 2.89649 -0.02836 0.00000 -0.07933 -0.07949 2.81700 R5 2.02200 0.01458 0.00000 0.03362 0.03362 2.05562 R6 2.36167 -0.06977 0.00000 -0.07584 -0.07584 2.28583 R7 2.71750 -0.03566 0.00000 -0.08122 -0.08079 2.63671 R8 2.36167 -0.06977 0.00000 -0.07584 -0.07584 2.28583 R9 2.71750 -0.03566 0.00000 -0.08122 -0.08079 2.63671 A1 1.87127 -0.00270 0.00000 0.00270 0.00193 1.87320 A2 2.20581 0.01248 0.00000 0.05166 0.05204 2.25785 A3 2.20611 -0.00978 0.00000 -0.05436 -0.05397 2.15213 A4 1.87127 -0.00270 0.00000 0.00270 0.00193 1.87320 A5 2.20581 0.01248 0.00000 0.05166 0.05204 2.25785 A6 2.20611 -0.00978 0.00000 -0.05436 -0.05397 2.15213 A7 2.17249 0.03018 0.00000 0.10045 0.10035 2.27284 A8 1.94931 -0.01242 0.00000 -0.04362 -0.04342 1.90589 A9 2.16138 -0.01776 0.00000 -0.05683 -0.05692 2.10446 A10 2.17249 0.03018 0.00000 0.10045 0.10035 2.27284 A11 1.94931 -0.01242 0.00000 -0.04362 -0.04342 1.90589 A12 2.16138 -0.01776 0.00000 -0.05683 -0.05692 2.10446 A13 1.78362 0.03025 0.00000 0.08184 0.08298 1.86660 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069769 0.000450 NO RMS Force 0.022527 0.000300 NO Maximum Displacement 0.206998 0.001800 NO RMS Displacement 0.065066 0.001200 NO Predicted change in Energy=-2.128217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677289 -1.278693 2 6 0 0.000000 -0.677289 -1.278693 3 6 0 0.000000 -1.121239 0.144357 4 6 0 0.000000 1.121239 0.144357 5 1 0 0.000000 1.367234 -2.119677 6 1 0 0.000000 -1.367234 -2.119677 7 8 0 0.000000 -2.235531 0.614999 8 8 0 0.000000 2.235531 0.614999 9 8 0 0.000000 0.000000 0.974811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354578 0.000000 3 C 2.293420 1.490691 0.000000 4 C 1.490691 2.293420 2.242478 0.000000 5 H 1.087786 2.210730 3.364275 2.277358 0.000000 6 H 2.210730 1.087786 2.277358 3.364275 2.734468 7 O 3.474276 2.452384 1.209608 3.389604 4.523093 8 O 2.452384 3.474276 3.389604 1.209608 2.869214 9 O 2.353083 2.353083 1.395289 1.395289 3.383073 6 7 8 9 6 H 0.000000 7 O 2.869214 0.000000 8 O 4.523093 4.471062 0.000000 9 O 3.383073 2.264302 2.264302 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677289 -1.274435 2 6 0 0.000000 -0.677289 -1.274435 3 6 0 0.000000 -1.121239 0.148615 4 6 0 0.000000 1.121239 0.148615 5 1 0 0.000000 1.367234 -2.115418 6 1 0 0.000000 -1.367234 -2.115418 7 8 0 0.000000 -2.235531 0.619257 8 8 0 0.000000 2.235531 0.619257 9 8 0 0.000000 0.000000 0.979070 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6539729 2.4674080 1.7999540 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.4579285044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=2.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.119207879849 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.015516127 -0.008053577 2 6 0.000000000 0.015516127 -0.008053577 3 6 0.000000000 -0.007665839 -0.017464421 4 6 0.000000000 0.007665839 -0.017464421 5 1 0.000000000 0.002654506 0.000198926 6 1 0.000000000 -0.002654506 0.000198926 7 8 0.000000000 -0.012955438 0.016830920 8 8 0.000000000 0.012955438 0.016830920 9 8 0.000000000 0.000000000 0.016976305 ------------------------------------------------------------------- Cartesian Forces: Max 0.017464421 RMS 0.009705623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018483254 RMS 0.007075507 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= -1.85D-02 DEPred=-2.13D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 8.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00569 0.00823 0.01399 0.01606 Eigenvalues --- 0.02171 0.15654 0.16000 0.20679 0.22736 Eigenvalues --- 0.24867 0.25000 0.28302 0.30608 0.37092 Eigenvalues --- 0.37231 0.38907 0.44516 0.57001 0.83332 Eigenvalues --- 1.01912 RFO step: Lambda=-4.68915145D-03 EMin= 5.32576780D-03 Quartic linear search produced a step of -0.03565. Iteration 1 RMS(Cart)= 0.02833648 RMS(Int)= 0.00082687 Iteration 2 RMS(Cart)= 0.00082838 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000433 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55978 -0.00111 -0.00160 0.00413 0.00252 2.56230 R2 2.81700 0.01100 0.00283 0.02233 0.02516 2.84216 R3 2.05562 0.00153 -0.00120 0.00922 0.00802 2.06364 R4 2.81700 0.01100 0.00283 0.02233 0.02516 2.84216 R5 2.05562 0.00153 -0.00120 0.00922 0.00802 2.06364 R6 2.28583 0.01848 0.00270 0.00951 0.01221 2.29804 R7 2.63671 0.01218 0.00288 0.01757 0.02045 2.65717 R8 2.28583 0.01848 0.00270 0.00951 0.01221 2.29804 R9 2.63671 0.01218 0.00288 0.01757 0.02045 2.65717 A1 1.87320 0.00315 -0.00007 0.00930 0.00922 1.88242 A2 2.25785 0.00066 -0.00186 0.01728 0.01543 2.27328 A3 2.15213 -0.00382 0.00192 -0.02658 -0.02465 2.12748 A4 1.87320 0.00315 -0.00007 0.00930 0.00922 1.88242 A5 2.25785 0.00066 -0.00186 0.01728 0.01543 2.27328 A6 2.15213 -0.00382 0.00192 -0.02658 -0.02465 2.12748 A7 2.27284 0.01399 -0.00358 0.06876 0.06518 2.33802 A8 1.90589 -0.00406 0.00155 -0.02180 -0.02025 1.88564 A9 2.10446 -0.00993 0.00203 -0.04696 -0.04493 2.05953 A10 2.27284 0.01399 -0.00358 0.06876 0.06518 2.33802 A11 1.90589 -0.00406 0.00155 -0.02180 -0.02025 1.88564 A12 2.10446 -0.00993 0.00203 -0.04696 -0.04493 2.05953 A13 1.86660 0.00181 -0.00296 0.02500 0.02205 1.88865 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018483 0.000450 NO RMS Force 0.007076 0.000300 NO Maximum Displacement 0.099963 0.001800 NO RMS Displacement 0.028260 0.001200 NO Predicted change in Energy=-2.384450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677956 -1.298734 2 6 0 0.000000 -0.677956 -1.298734 3 6 0 0.000000 -1.139095 0.132832 4 6 0 0.000000 1.139095 0.132832 5 1 0 0.000000 1.383537 -2.132213 6 1 0 0.000000 -1.383537 -2.132213 7 8 0 0.000000 -2.231125 0.667897 8 8 0 0.000000 2.231125 0.667897 9 8 0 0.000000 0.000000 0.957219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355913 0.000000 3 C 2.313235 1.504005 0.000000 4 C 1.504005 2.313235 2.278190 0.000000 5 H 1.092030 2.223610 3.390295 2.278197 0.000000 6 H 2.223610 1.092030 2.278197 3.390295 2.767074 7 O 3.511466 2.505987 1.216069 3.412430 4.572351 8 O 2.505987 3.511466 3.412430 1.216069 2.925581 9 O 2.355621 2.355621 1.406112 1.406112 3.385079 6 7 8 9 6 H 0.000000 7 O 2.925581 0.000000 8 O 4.572351 4.462250 0.000000 9 O 3.385079 2.249806 2.249806 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677956 -1.300511 2 6 0 0.000000 -0.677956 -1.300511 3 6 0 0.000000 -1.139095 0.131055 4 6 0 0.000000 1.139095 0.131055 5 1 0 0.000000 1.383537 -2.133990 6 1 0 0.000000 -1.383537 -2.133990 7 8 0 0.000000 -2.231125 0.666120 8 8 0 0.000000 2.231125 0.666120 9 8 0 0.000000 0.000000 0.955442 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4136908 2.4619855 1.7790660 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8648981445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=1.37D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121566025129 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.009233069 0.003160292 2 6 0.000000000 0.009233069 0.003160292 3 6 0.000000000 0.002038341 -0.009481839 4 6 0.000000000 -0.002038341 -0.009481839 5 1 0.000000000 -0.000892775 0.001448147 6 1 0.000000000 0.000892775 0.001448147 7 8 0.000000000 0.001176458 0.001841334 8 8 0.000000000 -0.001176458 0.001841334 9 8 0.000000000 0.000000000 0.006064132 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481839 RMS 0.003994002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010957595 RMS 0.002476325 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= -2.36D-03 DEPred=-2.38D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0513D-01 Trust test= 9.89D-01 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00543 0.00837 0.01417 0.01639 Eigenvalues --- 0.02207 0.13684 0.16000 0.17675 0.22722 Eigenvalues --- 0.25000 0.25929 0.28325 0.33533 0.37231 Eigenvalues --- 0.37799 0.38948 0.45026 0.62832 0.83332 Eigenvalues --- 1.03355 RFO step: Lambda=-6.40812642D-04 EMin= 5.03801670D-03 Quartic linear search produced a step of 0.01838. Iteration 1 RMS(Cart)= 0.00806459 RMS(Int)= 0.00006398 Iteration 2 RMS(Cart)= 0.00007224 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 1.94D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56230 -0.01096 0.00005 -0.01896 -0.01892 2.54338 R2 2.84216 -0.00464 0.00046 -0.01463 -0.01417 2.82799 R3 2.06364 -0.00168 0.00015 -0.00310 -0.00295 2.06068 R4 2.84216 -0.00464 0.00046 -0.01463 -0.01417 2.82799 R5 2.06364 -0.00168 0.00015 -0.00310 -0.00295 2.06068 R6 2.29804 -0.00025 0.00022 0.00023 0.00046 2.29849 R7 2.65717 -0.00015 0.00038 0.00237 0.00274 2.65991 R8 2.29804 -0.00025 0.00022 0.00023 0.00046 2.29849 R9 2.65717 -0.00015 0.00038 0.00237 0.00274 2.65991 A1 1.88242 0.00099 0.00017 0.00216 0.00233 1.88475 A2 2.27328 -0.00023 0.00028 0.00393 0.00422 2.27750 A3 2.12748 -0.00076 -0.00045 -0.00610 -0.00655 2.12093 A4 1.88242 0.00099 0.00017 0.00216 0.00233 1.88475 A5 2.27328 -0.00023 0.00028 0.00393 0.00422 2.27750 A6 2.12748 -0.00076 -0.00045 -0.00610 -0.00655 2.12093 A7 2.33802 0.00167 0.00120 0.01650 0.01770 2.35572 A8 1.88564 0.00165 -0.00037 0.00428 0.00391 1.88955 A9 2.05953 -0.00332 -0.00083 -0.02078 -0.02161 2.03792 A10 2.33802 0.00167 0.00120 0.01650 0.01770 2.35572 A11 1.88564 0.00165 -0.00037 0.00428 0.00391 1.88955 A12 2.05953 -0.00332 -0.00083 -0.02078 -0.02161 2.03792 A13 1.88865 -0.00527 0.00041 -0.01288 -0.01247 1.87618 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010958 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.022924 0.001800 NO RMS Displacement 0.008102 0.001200 NO Predicted change in Energy=-3.211407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.672950 -1.299725 2 6 0 0.000000 -0.672950 -1.299725 3 6 0 0.000000 -1.135103 0.123633 4 6 0 0.000000 1.135103 0.123633 5 1 0 0.000000 1.381027 -2.129029 6 1 0 0.000000 -1.381027 -2.129029 7 8 0 0.000000 -2.218994 0.675531 8 8 0 0.000000 2.218994 0.675531 9 8 0 0.000000 0.000000 0.955966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345900 0.000000 3 C 2.301087 1.496506 0.000000 4 C 1.496506 2.301087 2.270206 0.000000 5 H 1.090467 2.215077 3.377187 2.266046 0.000000 6 H 2.215077 1.090467 2.266046 3.377187 2.762054 7 O 3.502139 2.508363 1.216310 3.399199 4.563519 8 O 2.508363 3.502139 3.399199 1.216310 2.927071 9 O 2.353933 2.353933 1.407564 1.407564 3.380004 6 7 8 9 6 H 0.000000 7 O 2.927071 0.000000 8 O 4.563519 4.437987 0.000000 9 O 3.380004 2.236644 2.236644 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.672950 -1.301426 2 6 0 0.000000 -0.672950 -1.301426 3 6 0 0.000000 -1.135103 0.121932 4 6 0 0.000000 1.135103 0.121932 5 1 0 0.000000 1.381027 -2.130730 6 1 0 0.000000 -1.381027 -2.130730 7 8 0 0.000000 -2.218994 0.673830 8 8 0 0.000000 2.218994 0.673830 9 8 0 0.000000 0.000000 0.954265 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3918888 2.4876915 1.7907431 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1169295976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=4.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121792171367 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.004063610 -0.000990134 2 6 0.000000000 -0.004063610 -0.000990134 3 6 0.000000000 -0.001343498 0.000734396 4 6 0.000000000 0.001343498 0.000734396 5 1 0.000000000 0.000004122 -0.000237966 6 1 0.000000000 -0.000004122 -0.000237966 7 8 0.000000000 -0.001273592 -0.000351110 8 8 0.000000000 0.001273592 -0.000351110 9 8 0.000000000 0.000000000 0.001689626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063610 RMS 0.001307160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004203367 RMS 0.001026165 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.26D-04 DEPred=-3.21D-04 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 8.4853D-01 1.5505D-01 Trust test= 7.04D-01 RLast= 5.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00534 0.00836 0.01418 0.01650 Eigenvalues --- 0.02217 0.14399 0.16000 0.18436 0.22717 Eigenvalues --- 0.25000 0.25979 0.28320 0.32688 0.37231 Eigenvalues --- 0.37587 0.38927 0.44920 0.72295 0.83332 Eigenvalues --- 1.04135 RFO step: Lambda=-2.14957349D-05 EMin= 4.95389199D-03 Quartic linear search produced a step of -0.22950. Iteration 1 RMS(Cart)= 0.00291488 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 3.78D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54338 0.00420 0.00434 0.00075 0.00509 2.54847 R2 2.82799 0.00121 0.00325 -0.00153 0.00172 2.82971 R3 2.06068 0.00018 0.00068 -0.00066 0.00002 2.06070 R4 2.82799 0.00121 0.00325 -0.00153 0.00172 2.82971 R5 2.06068 0.00018 0.00068 -0.00066 0.00002 2.06070 R6 2.29849 0.00098 -0.00010 0.00047 0.00036 2.29885 R7 2.65991 0.00250 -0.00063 0.00436 0.00373 2.66364 R8 2.29849 0.00098 -0.00010 0.00047 0.00036 2.29885 R9 2.65991 0.00250 -0.00063 0.00436 0.00373 2.66364 A1 1.88475 0.00001 -0.00053 0.00059 0.00005 1.88480 A2 2.27750 -0.00016 -0.00097 -0.00035 -0.00132 2.27619 A3 2.12093 0.00015 0.00150 -0.00024 0.00126 2.12219 A4 1.88475 0.00001 -0.00053 0.00059 0.00005 1.88480 A5 2.27750 -0.00016 -0.00097 -0.00035 -0.00132 2.27619 A6 2.12093 0.00015 0.00150 -0.00024 0.00126 2.12219 A7 2.35572 -0.00087 -0.00406 -0.00076 -0.00483 2.35089 A8 1.88955 -0.00031 -0.00090 0.00071 -0.00019 1.88936 A9 2.03792 0.00118 0.00496 0.00006 0.00502 2.04294 A10 2.35572 -0.00087 -0.00406 -0.00076 -0.00483 2.35089 A11 1.88955 -0.00031 -0.00090 0.00071 -0.00019 1.88936 A12 2.03792 0.00118 0.00496 0.00006 0.00502 2.04294 A13 1.87618 0.00060 0.00286 -0.00259 0.00027 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004203 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.008609 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-3.343869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.298939 2 6 0 0.000000 -0.674297 -1.298939 3 6 0 0.000000 -1.136807 0.125260 4 6 0 0.000000 1.136807 0.125260 5 1 0 0.000000 1.381287 -2.129180 6 1 0 0.000000 -1.381287 -2.129180 7 8 0 0.000000 -2.223549 0.671948 8 8 0 0.000000 2.223549 0.671948 9 8 0 0.000000 0.000000 0.958605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348595 0.000000 3 C 2.304006 1.497417 0.000000 4 C 1.497417 2.304006 2.273615 0.000000 5 H 1.090475 2.216919 3.379838 2.267658 0.000000 6 H 2.216919 1.090475 2.267658 3.379838 2.762574 7 O 3.504556 2.506906 1.216501 3.404536 4.565213 8 O 2.506906 3.504556 3.404536 1.216501 2.925017 9 O 2.356095 2.356095 1.409537 1.409537 3.382658 6 7 8 9 6 H 0.000000 7 O 2.925017 0.000000 8 O 4.565213 4.447098 0.000000 9 O 3.382658 2.241951 2.241951 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008161 2.4781116 1.7864699 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0147112713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=7.63D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823845584 A.U. after 10 cycles NFock= 9 Conv=0.18D-08 -V/T= 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000143769 0.000021518 2 6 0.000000000 -0.000143769 0.000021518 3 6 0.000000000 0.000319229 0.000158844 4 6 0.000000000 -0.000319229 0.000158844 5 1 0.000000000 -0.000043092 -0.000077998 6 1 0.000000000 0.000043092 -0.000077998 7 8 0.000000000 0.000076924 0.000003262 8 8 0.000000000 -0.000076924 0.000003262 9 8 0.000000000 0.000000000 -0.000211250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319229 RMS 0.000116890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293515 RMS 0.000086218 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.17D-05 DEPred=-3.34D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 8.4853D-01 3.8377D-02 Trust test= 9.47D-01 RLast= 1.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00536 0.00835 0.01419 0.01647 Eigenvalues --- 0.02215 0.14721 0.16000 0.19026 0.22718 Eigenvalues --- 0.25000 0.26022 0.28322 0.32742 0.37231 Eigenvalues --- 0.37545 0.38929 0.46678 0.74244 0.83332 Eigenvalues --- 1.05524 RFO step: Lambda=-6.76172813D-07 EMin= 4.97623950D-03 Quartic linear search produced a step of -0.03946. Iteration 1 RMS(Cart)= 0.00035203 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.84D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54847 -0.00001 -0.00020 0.00038 0.00018 2.54865 R2 2.82971 0.00002 -0.00007 0.00033 0.00026 2.82997 R3 2.06070 0.00003 0.00000 0.00009 0.00009 2.06079 R4 2.82971 0.00002 -0.00007 0.00033 0.00026 2.82997 R5 2.06070 0.00003 0.00000 0.00009 0.00009 2.06079 R6 2.29885 -0.00007 -0.00001 -0.00001 -0.00003 2.29883 R7 2.66364 -0.00029 -0.00015 -0.00048 -0.00063 2.66301 R8 2.29885 -0.00007 -0.00001 -0.00001 -0.00003 2.29883 R9 2.66364 -0.00029 -0.00015 -0.00048 -0.00063 2.66301 A1 1.88480 -0.00010 0.00000 -0.00029 -0.00029 1.88451 A2 2.27619 -0.00004 0.00005 -0.00047 -0.00041 2.27577 A3 2.12219 0.00013 -0.00005 0.00075 0.00070 2.12290 A4 1.88480 -0.00010 0.00000 -0.00029 -0.00029 1.88451 A5 2.27619 -0.00004 0.00005 -0.00047 -0.00041 2.27577 A6 2.12219 0.00013 -0.00005 0.00075 0.00070 2.12290 A7 2.35089 -0.00001 0.00019 -0.00035 -0.00016 2.35073 A8 1.88936 0.00011 0.00001 0.00035 0.00036 1.88972 A9 2.04294 -0.00010 -0.00020 0.00000 -0.00020 2.04274 A10 2.35089 -0.00001 0.00019 -0.00035 -0.00016 2.35073 A11 1.88936 0.00011 0.00001 0.00035 0.00036 1.88972 A12 2.04294 -0.00010 -0.00020 0.00000 -0.00020 2.04274 A13 1.87645 -0.00002 -0.00001 -0.00012 -0.00013 1.87632 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.916611D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4974 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4974 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,7) 1.2165 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.4095 -DE/DX = -0.0003 ! ! R8 R(4,8) 1.2165 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4095 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 107.9913 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 130.416 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5928 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.9913 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 130.416 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5928 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 134.696 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2523 -DE/DX = 0.0001 ! ! A9 A(7,3,9) 117.0517 -DE/DX = -0.0001 ! ! A10 A(1,4,8) 134.696 -DE/DX = 0.0 ! ! A11 A(1,4,9) 108.2523 -DE/DX = 0.0001 ! ! A12 A(8,4,9) 117.0517 -DE/DX = -0.0001 ! ! A13 A(3,9,4) 107.5129 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,9,4) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,9,4) 180.0 -DE/DX = 0.0 ! ! D15 D(1,4,9,3) 0.0 -DE/DX = 0.0 ! ! D16 D(8,4,9,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.298939 2 6 0 0.000000 -0.674297 -1.298939 3 6 0 0.000000 -1.136807 0.125260 4 6 0 0.000000 1.136807 0.125260 5 1 0 0.000000 1.381287 -2.129180 6 1 0 0.000000 -1.381287 -2.129180 7 8 0 0.000000 -2.223549 0.671948 8 8 0 0.000000 2.223549 0.671948 9 8 0 0.000000 0.000000 0.958605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348595 0.000000 3 C 2.304006 1.497417 0.000000 4 C 1.497417 2.304006 2.273615 0.000000 5 H 1.090475 2.216919 3.379838 2.267658 0.000000 6 H 2.216919 1.090475 2.267658 3.379838 2.762574 7 O 3.504556 2.506906 1.216501 3.404536 4.565213 8 O 2.506906 3.504556 3.404536 1.216501 2.925017 9 O 2.356095 2.356095 1.409537 1.409537 3.382658 6 7 8 9 6 H 0.000000 7 O 2.925017 0.000000 8 O 4.565213 4.447098 0.000000 9 O 3.382658 2.241951 2.241951 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008161 2.4781116 1.7864699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.56125 -1.46443 -1.39465 -1.28142 -0.99110 Alpha occ. eigenvalues -- -0.85089 -0.84150 -0.69440 -0.65595 -0.65401 Alpha occ. eigenvalues -- -0.61335 -0.57421 -0.56927 -0.56434 -0.47705 Alpha occ. eigenvalues -- -0.45210 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05949 0.03457 0.03503 0.04414 0.06288 Alpha virt. eigenvalues -- 0.08127 0.11908 0.12559 0.13333 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687658 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687658 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809197 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 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.223866 0.000000 0.000000 8 O 0.000000 6.223866 0.000000 9 O 0.000000 0.000000 6.252477 Mulliken charges: 1 1 C -0.153040 2 C -0.153040 3 C 0.312342 4 C 0.312342 5 H 0.190803 6 H 0.190803 7 O -0.223866 8 O -0.223866 9 O -0.252477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037762 2 C 0.037762 3 C 0.312342 4 C 0.312342 7 O -0.223866 8 O -0.223866 9 O -0.252477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5769 Tot= 4.5769 N-N= 1.770147112713D+02 E-N=-3.014650811933D+02 KE=-2.375765457978D+01 Symmetry A1 KE=-1.209796308547D+01 Symmetry A2 KE=-9.377517050778D-01 Symmetry B1 KE=-2.568597125715D+00 Symmetry B2 KE=-8.153342663514D+00 1\1\GINC-CX1-29-15-1\FOpt\RAM1\ZDO\C4H2O3\SCAN-USER-1\29-Jan-2015\0\\# opt freq am1 geom=connectivity integral=grid=ultrafine\\maleic anhydr ide optimisation\\0,1\C,0.,0.6742974042,-1.2989387342\C,0.,-0.67429740 42,-1.2989387342\C,0.,-1.1368073727,0.1252602963\C,0.,1.1368073727,0.1 252602963\H,0.,1.3812870734,-2.1291803166\H,0.,-1.3812870734,-2.129180 3166\O,0.,-2.2235491795,0.6719482661\O,0.,2.2235491795,0.6719482661\O, 0.,0.,0.9586054169\\Version=ES64L-G09RevD.01\State=1-A1\HF=-0.1218238\ RMSD=1.816e-09\RMSF=1.169e-04\Dipole=0.,0.,-1.8006801\PG=C02V [C2(O1), SGV(C4H2O2)]\\@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 29 15:57:36 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----------------------------- maleic anhydride optimisation ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.6742974042,-1.2989387342 C,0,0.,-0.6742974042,-1.2989387342 C,0,0.,-1.1368073727,0.1252602963 C,0,0.,1.1368073727,0.1252602963 H,0,0.,1.3812870734,-2.1291803166 H,0,0.,-1.3812870734,-2.1291803166 O,0,0.,-2.2235491795,0.6719482661 O,0,0.,2.2235491795,0.6719482661 O,0,0.,0.,0.9586054169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4974 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4974 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.2165 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4095 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4095 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.9913 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 130.416 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.5928 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9913 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 130.416 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.5928 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 134.696 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.2523 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 117.0517 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 134.696 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 108.2523 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 117.0517 calculate D2E/DX2 analytically ! ! A13 A(3,9,4) 107.5129 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(7,3,9,4) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,4,9,3) 0.0 calculate D2E/DX2 analytically ! ! D16 D(8,4,9,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.298939 2 6 0 0.000000 -0.674297 -1.298939 3 6 0 0.000000 -1.136807 0.125260 4 6 0 0.000000 1.136807 0.125260 5 1 0 0.000000 1.381287 -2.129180 6 1 0 0.000000 -1.381287 -2.129180 7 8 0 0.000000 -2.223549 0.671948 8 8 0 0.000000 2.223549 0.671948 9 8 0 0.000000 0.000000 0.958605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348595 0.000000 3 C 2.304006 1.497417 0.000000 4 C 1.497417 2.304006 2.273615 0.000000 5 H 1.090475 2.216919 3.379838 2.267658 0.000000 6 H 2.216919 1.090475 2.267658 3.379838 2.762574 7 O 3.504556 2.506906 1.216501 3.404536 4.565213 8 O 2.506906 3.504556 3.404536 1.216501 2.925017 9 O 2.356095 2.356095 1.409537 1.409537 3.382658 6 7 8 9 6 H 0.000000 7 O 2.925017 0.000000 8 O 4.565213 4.447098 0.000000 9 O 3.382658 2.241951 2.241951 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008161 2.4781116 1.7864699 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0147112713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. SCF Done: E(RAM1) = -0.121823845585 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -V/T= 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=873447. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.16D-01 Max=4.35D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=4.00D-02 Max=2.25D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=6.65D-03 Max=6.13D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=1.38D-03 Max=9.65D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=1.83D-04 Max=8.34D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=1.85D-05 Max=9.00D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=2.01D-06 Max=1.04D-05 NDo= 18 LinEq1: Iter= 7 NonCon= 16 RMS=2.67D-07 Max=1.21D-06 NDo= 18 LinEq1: Iter= 8 NonCon= 5 RMS=3.13D-08 Max=1.95D-07 NDo= 18 LinEq1: Iter= 9 NonCon= 0 RMS=4.35D-09 Max=2.40D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.56125 -1.46443 -1.39465 -1.28142 -0.99110 Alpha occ. eigenvalues -- -0.85089 -0.84150 -0.69440 -0.65595 -0.65401 Alpha occ. eigenvalues -- -0.61335 -0.57421 -0.56927 -0.56434 -0.47705 Alpha occ. eigenvalues -- -0.45210 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05949 0.03457 0.03503 0.04414 0.06288 Alpha virt. eigenvalues -- 0.08127 0.11908 0.12559 0.13333 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687658 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687658 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809197 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 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.223866 0.000000 0.000000 8 O 0.000000 6.223866 0.000000 9 O 0.000000 0.000000 6.252477 Mulliken charges: 1 1 C -0.153040 2 C -0.153040 3 C 0.312342 4 C 0.312342 5 H 0.190803 6 H 0.190803 7 O -0.223866 8 O -0.223866 9 O -0.252477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037762 2 C 0.037762 3 C 0.312342 4 C 0.312342 7 O -0.223866 8 O -0.223866 9 O -0.252477 APT charges: 1 1 C -0.227415 2 C -0.227415 3 C 1.147039 4 C 1.147039 5 H 0.204140 6 H 0.204140 7 O -0.689176 8 O -0.689176 9 O -0.869166 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023276 2 C -0.023276 3 C 1.147039 4 C 1.147039 7 O -0.689176 8 O -0.689176 9 O -0.869166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5769 Tot= 4.5769 N-N= 1.770147112713D+02 E-N=-3.014650811915D+02 KE=-2.375765457971D+01 Symmetry A1 KE=-1.209796308558D+01 Symmetry A2 KE=-9.377517050843D-01 Symmetry B1 KE=-2.568597125624D+00 Symmetry B2 KE=-8.153342663416D+00 Exact polarizability: 8.026 0.000 78.573 0.000 0.000 37.639 Approx polarizability: 6.096 0.000 71.459 0.000 0.000 28.172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4279 -0.0103 -0.0008 0.0241 6.5674 8.1688 Low frequencies --- 156.1267 265.8066 382.5801 Diagonal vibrational polarizability: 5.1605929 11.9323157 7.3242108 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- 156.1264 265.8065 382.5801 Red. masses -- 15.8560 3.6753 13.5046 Frc consts -- 0.2277 0.1530 1.1646 IR Inten -- 1.0501 0.0000 23.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.27 0.00 0.00 0.00 0.02 -0.21 2 6 0.04 0.00 0.00 -0.27 0.00 0.00 0.00 -0.02 -0.21 3 6 0.11 0.00 0.00 -0.14 0.00 0.00 0.00 -0.01 -0.19 4 6 0.11 0.00 0.00 0.14 0.00 0.00 0.00 0.01 -0.19 5 1 -0.03 0.00 0.00 0.62 0.00 0.00 0.00 -0.03 -0.25 6 1 -0.03 0.00 0.00 -0.62 0.00 0.00 0.00 0.03 -0.25 7 8 -0.47 0.00 0.00 0.14 0.00 0.00 0.00 0.31 0.47 8 8 -0.47 0.00 0.00 -0.14 0.00 0.00 0.00 -0.31 0.47 9 8 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 4 5 6 B2 B1 A1 Frequencies -- 521.9618 597.8274 696.7824 Red. masses -- 6.3637 3.2287 11.6545 Frc consts -- 1.0215 0.6799 3.3338 IR Inten -- 12.1598 3.2843 0.0888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 -0.16 -0.02 0.00 0.00 0.00 0.03 0.12 2 6 0.00 -0.14 0.16 -0.02 0.00 0.00 0.00 -0.03 0.12 3 6 0.00 0.15 0.23 0.27 0.00 0.00 0.00 -0.38 -0.02 4 6 0.00 0.15 -0.23 0.27 0.00 0.00 0.00 0.38 -0.02 5 1 0.00 -0.39 -0.37 -0.64 0.00 0.00 0.00 -0.28 -0.15 6 1 0.00 -0.39 0.37 -0.64 0.00 0.00 0.00 0.28 -0.15 7 8 0.00 -0.09 -0.25 -0.07 0.00 0.00 0.00 -0.37 0.14 8 8 0.00 -0.09 0.25 -0.07 0.00 0.00 0.00 0.37 0.14 9 8 0.00 0.21 0.00 -0.16 0.00 0.00 0.00 0.00 -0.40 7 8 9 A2 B2 B1 Frequencies -- 703.8551 761.2963 912.8769 Red. masses -- 3.6144 8.2782 1.5793 Frc consts -- 1.0550 2.8268 0.7754 IR Inten -- 0.0000 9.5286 116.2467 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.00 0.37 -0.21 0.12 0.00 0.00 2 6 -0.10 0.00 0.00 0.00 0.37 0.21 0.12 0.00 0.00 3 6 0.32 0.00 0.00 0.00 -0.09 0.24 -0.11 0.00 0.00 4 6 -0.32 0.00 0.00 0.00 -0.09 -0.24 -0.11 0.00 0.00 5 1 0.62 0.00 0.00 0.00 0.39 -0.20 -0.69 0.00 0.00 6 1 -0.62 0.00 0.00 0.00 0.39 0.20 -0.69 0.00 0.00 7 8 -0.08 0.00 0.00 0.00 -0.21 0.12 0.02 0.00 0.00 8 8 0.08 0.00 0.00 0.00 -0.21 -0.12 0.02 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.00 10 11 12 A2 B2 A1 Frequencies -- 976.8491 1051.4723 1086.0832 Red. masses -- 1.6997 2.3706 4.7028 Frc consts -- 0.9556 1.5442 3.2684 IR Inten -- 0.0000 23.2763 0.8206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 0.32 2 6 0.17 0.00 0.00 0.00 0.04 0.13 0.00 0.01 0.32 3 6 -0.06 0.00 0.00 0.00 0.03 -0.07 0.00 0.06 -0.08 4 6 0.06 0.00 0.00 0.00 0.03 0.07 0.00 -0.06 -0.08 5 1 0.68 0.00 0.00 0.00 -0.42 -0.52 0.00 -0.57 -0.15 6 1 -0.68 0.00 0.00 0.00 -0.42 0.52 0.00 0.57 -0.15 7 8 0.01 0.00 0.00 0.00 0.08 -0.01 0.00 0.14 -0.08 8 8 -0.01 0.00 0.00 0.00 0.08 0.01 0.00 -0.14 -0.08 9 8 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 -0.19 13 14 15 A1 B2 B2 Frequencies -- 1097.9681 1197.5993 1300.6518 Red. masses -- 1.2384 5.0529 2.4828 Frc consts -- 0.8796 4.2699 2.4746 IR Inten -- 19.2490 273.8085 0.3791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.00 -0.06 0.06 0.00 0.08 0.23 2 6 0.00 -0.01 0.04 0.00 -0.06 -0.06 0.00 0.08 -0.23 3 6 0.00 0.02 0.01 0.00 0.19 0.22 0.00 0.03 0.08 4 6 0.00 -0.02 0.01 0.00 0.19 -0.22 0.00 0.03 -0.08 5 1 0.00 0.52 0.48 0.00 0.39 0.43 0.00 -0.57 -0.34 6 1 0.00 -0.52 0.48 0.00 0.39 -0.43 0.00 -0.57 0.34 7 8 0.00 0.02 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.02 8 8 0.00 -0.02 -0.01 0.00 0.05 0.01 0.00 -0.04 -0.02 9 8 0.00 0.00 -0.11 0.00 -0.35 0.00 0.00 -0.01 0.00 16 17 18 A1 A1 B2 Frequencies -- 1383.0124 1772.0606 2113.1893 Red. masses -- 8.1782 8.1908 13.1810 Frc consts -- 9.2164 15.1543 34.6798 IR Inten -- 135.3046 3.7421 711.7520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 2 6 0.00 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 3 6 0.00 0.22 0.42 0.00 0.03 0.01 0.00 0.50 -0.31 4 6 0.00 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 5 1 0.00 -0.29 -0.34 0.00 0.20 -0.36 0.00 0.01 0.03 6 1 0.00 0.29 -0.34 0.00 -0.20 -0.36 0.00 0.01 -0.03 7 8 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 8 8 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 9 8 0.00 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 19 20 21 A1 B2 A1 Frequencies -- 2195.3689 3240.6290 3252.9140 Red. masses -- 12.8638 1.0817 1.0972 Frc consts -- 36.5288 6.6929 6.8403 IR Inten -- 50.3358 112.9064 107.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.02 0.06 0.00 0.04 0.04 0.00 -0.04 -0.05 3 6 0.00 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.07 0.04 0.00 -0.46 0.54 0.00 -0.46 0.54 6 1 0.00 0.07 0.04 0.00 -0.46 -0.54 0.00 0.46 0.54 7 8 0.00 -0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 281.95486 728.272771010.22763 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30719 0.11893 0.08574 Rotational constants (GHZ): 6.40082 2.47811 1.78647 Zero-point vibrational energy 153522.2 (Joules/Mol) 36.69269 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.63 382.44 550.45 750.99 860.14 (Kelvin) 1002.51 1012.69 1095.33 1313.42 1405.47 1512.83 1562.63 1579.73 1723.08 1871.35 1989.84 2549.60 3040.40 3158.64 4662.54 4680.21 Zero-point correction= 0.058474 (Hartree/Particle) Thermal correction to Energy= 0.063627 Thermal correction to Enthalpy= 0.064571 Thermal correction to Gibbs Free Energy= 0.029979 Sum of electronic and zero-point Energies= -0.063350 Sum of electronic and thermal Energies= -0.058197 Sum of electronic and thermal Enthalpies= -0.057253 Sum of electronic and thermal Free Energies= -0.091845 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.926 18.004 72.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 25.453 Vibrational 38.149 12.042 7.694 Vibration 1 0.620 1.896 2.596 Vibration 2 0.672 1.736 1.623 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.162418D-13 -13.789366 -31.751188 Total V=0 0.127800D+14 13.106531 30.178904 Vib (Bot) 0.522486D-26 -26.281925 -60.516370 Vib (Bot) 1 0.129641D+01 0.112742 0.259598 Vib (Bot) 2 0.728620D+00 -0.137499 -0.316603 Vib (Bot) 3 0.471741D+00 -0.326296 -0.751325 Vib (Bot) 4 0.308688D+00 -0.510480 -1.175424 Vib (Bot) 5 0.250329D+00 -0.601489 -1.384980 Vib (V=0) 0.411123D+01 0.613972 1.413722 Vib (V=0) 1 0.188949D+01 0.276344 0.636306 Vib (V=0) 2 0.138368D+01 0.141035 0.324745 Vib (V=0) 3 0.118742D+01 0.074603 0.171779 Vib (V=0) 4 0.108761D+01 0.036474 0.083985 Vib (V=0) 5 0.105916D+01 0.024963 0.057480 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.815198D+05 4.911263 11.308601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000143769 0.000021518 2 6 0.000000000 -0.000143769 0.000021518 3 6 0.000000000 0.000319230 0.000158844 4 6 0.000000000 -0.000319230 0.000158844 5 1 0.000000000 -0.000043092 -0.000077998 6 1 0.000000000 0.000043092 -0.000077998 7 8 0.000000000 0.000076924 0.000003262 8 8 0.000000000 -0.000076924 0.000003262 9 8 0.000000000 0.000000000 -0.000211251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319230 RMS 0.000116890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000293516 RMS 0.000086218 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00916 0.01018 0.02071 0.02677 0.04406 Eigenvalues --- 0.05435 0.09037 0.09531 0.12209 0.16703 Eigenvalues --- 0.23827 0.29595 0.32973 0.36219 0.38119 Eigenvalues --- 0.39366 0.42035 0.51491 0.77579 1.19050 Eigenvalues --- 1.20338 Angle between quadratic step and forces= 42.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042088 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.97D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54847 -0.00001 0.00000 0.00019 0.00019 2.54867 R2 2.82971 0.00002 0.00000 0.00004 0.00004 2.82975 R3 2.06070 0.00003 0.00000 0.00005 0.00005 2.06075 R4 2.82971 0.00002 0.00000 0.00004 0.00004 2.82975 R5 2.06070 0.00003 0.00000 0.00005 0.00005 2.06075 R6 2.29885 -0.00007 0.00000 0.00001 0.00001 2.29886 R7 2.66364 -0.00029 0.00000 -0.00057 -0.00057 2.66307 R8 2.29885 -0.00007 0.00000 0.00001 0.00001 2.29886 R9 2.66364 -0.00029 0.00000 -0.00057 -0.00057 2.66307 A1 1.88480 -0.00010 0.00000 -0.00022 -0.00022 1.88458 A2 2.27619 -0.00004 0.00000 -0.00076 -0.00076 2.27542 A3 2.12219 0.00013 0.00000 0.00099 0.00099 2.12318 A4 1.88480 -0.00010 0.00000 -0.00022 -0.00022 1.88458 A5 2.27619 -0.00004 0.00000 -0.00076 -0.00076 2.27542 A6 2.12219 0.00013 0.00000 0.00099 0.00099 2.12318 A7 2.35089 -0.00001 0.00000 -0.00005 -0.00005 2.35084 A8 1.88936 0.00011 0.00000 0.00025 0.00025 1.88961 A9 2.04294 -0.00010 0.00000 -0.00020 -0.00020 2.04274 A10 2.35089 -0.00001 0.00000 -0.00005 -0.00005 2.35084 A11 1.88936 0.00011 0.00000 0.00025 0.00025 1.88961 A12 2.04294 -0.00010 0.00000 -0.00020 -0.00020 2.04274 A13 1.87645 -0.00002 0.00000 -0.00005 -0.00005 1.87640 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.973175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4974 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4974 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,7) 1.2165 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.4095 -DE/DX = -0.0003 ! ! R8 R(4,8) 1.2165 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4095 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 107.9913 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 130.416 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5928 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.9913 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 130.416 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5928 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 134.696 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2523 -DE/DX = 0.0001 ! ! A9 A(7,3,9) 117.0517 -DE/DX = -0.0001 ! ! A10 A(1,4,8) 134.696 -DE/DX = 0.0 ! ! A11 A(1,4,9) 108.2523 -DE/DX = 0.0001 ! ! A12 A(8,4,9) 117.0517 -DE/DX = -0.0001 ! ! A13 A(3,9,4) 107.5129 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,9,4) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,9,4) 180.0 -DE/DX = 0.0 ! ! D15 D(1,4,9,3) 0.0 -DE/DX = 0.0 ! ! 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 29 15:57:37 2015.