Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 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=3900000,71=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=3900000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.3096 -0.10836 0. O -0.86705 1.46585 0. O 1.3604 -0.10836 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.67 estimate D2E/DX2 ! ! R2 R(1,3) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.309598 -0.108359 0.000000 2 8 0 -0.867055 1.465852 0.000000 3 8 0 1.360402 -0.108359 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.670000 0.000000 3 O 1.670000 2.727583 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.481916 2 8 0 0.000000 1.363791 -0.481916 3 8 0 0.000000 -1.363791 -0.481916 --------------------------------------------------------------------- Rotational constants (GHZ): 34.0214450 8.4939437 6.7969798 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 51.8214423944 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B1) (A2) (A1) (A1) (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=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=6.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.883128019663E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.06921 -0.98677 -0.80126 -0.57133 -0.49956 Alpha occ. eigenvalues -- -0.49671 -0.40988 -0.40837 -0.39885 Alpha virt. eigenvalues -- -0.09720 -0.02059 -0.00568 0.10108 0.12007 Alpha virt. eigenvalues -- 0.12366 0.12963 0.15454 Condensed to atoms (all electrons): 1 2 3 1 S 4.884378 0.000000 0.000000 2 O 0.000000 6.557811 0.000000 3 O 0.000000 0.000000 6.557811 Mulliken charges: 1 1 S 1.115622 2 O -0.557811 3 O -0.557811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.115622 2 O -0.557811 3 O -0.557811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.6478 Tot= 4.6478 N-N= 5.182144239436D+01 E-N=-8.533781092291D+01 KE=-7.038863598715D+00 Symmetry A1 KE=-3.607904071168D+00 Symmetry A2 KE=-3.977357226472D-01 Symmetry B1 KE=-5.506452191325D-01 Symmetry B2 KE=-2.482578585767D+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 16 0.105363516 0.149085927 0.000000000 2 8 0.044099706 -0.142941340 0.000000000 3 8 -0.149463222 -0.006144587 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.149463222 RMS 0.093143918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149463222 RMS 0.122548676 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.39757 R2 0.00000 0.39757 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.39757 0.39757 RFO step: Lambda=-9.23021230D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.13033665 RMS(Int)= 0.00908480 Iteration 2 RMS(Cart)= 0.00930419 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15584 -0.14946 0.00000 -0.21033 -0.21033 2.94552 R2 3.15584 -0.14946 0.00000 -0.21033 -0.21033 2.94552 A1 1.91114 0.01939 0.00000 0.03905 0.03905 1.95019 Item Value Threshold Converged? Maximum Force 0.149463 0.000450 NO RMS Force 0.122549 0.000300 NO Maximum Displacement 0.145987 0.001800 NO RMS Displacement 0.138595 0.001200 NO Predicted change in Energy=-4.585127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.275253 -0.059763 0.000000 2 8 0 -0.824146 1.399093 0.000000 3 8 0 1.283149 -0.090196 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.558700 0.000000 3 O 1.558700 2.580442 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.437286 2 8 0 0.000000 1.290221 -0.437286 3 8 0 0.000000 -1.290221 -0.437286 --------------------------------------------------------------------- Rotational constants (GHZ): 41.3204791 9.4902397 7.7176875 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 52.9818212686 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.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) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=6.32D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.632162976775E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9913 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 16 0.074375427 0.105238795 0.000000000 2 8 0.025633732 -0.097017205 0.000000000 3 8 -0.100009159 -0.008221590 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.105238795 RMS 0.063897279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099829568 RMS 0.083326097 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.44D-02 DEPred=-4.59D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.32129 R2 -0.07628 0.32129 A1 0.04860 0.04860 0.25278 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18005 0.31774 0.39757 RFO step: Lambda=-4.77950282D-03 EMin= 1.80052316D-01 Quartic linear search produced a step of 1.20795. Iteration 1 RMS(Cart)= 0.16086113 RMS(Int)= 0.06760998 Iteration 2 RMS(Cart)= 0.06697781 RMS(Int)= 0.00023542 Iteration 3 RMS(Cart)= 0.00028762 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94552 -0.09983 -0.25406 -0.01439 -0.26845 2.67707 R2 2.94552 -0.09983 -0.25406 -0.01439 -0.26845 2.67707 A1 1.95019 0.02996 0.04717 0.14028 0.18745 2.13764 Item Value Threshold Converged? Maximum Force 0.099830 0.000450 NO RMS Force 0.083326 0.000300 NO Maximum Displacement 0.198502 0.001800 NO RMS Displacement 0.187366 0.001200 NO Predicted change in Energy=-4.200888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.201016 0.045280 0.000000 2 8 0 -0.821785 1.318670 0.000000 3 8 0 1.206551 -0.114816 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.416642 0.000000 3 O 1.416642 2.483753 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.340815 2 8 0 0.000000 1.241876 -0.340815 3 8 0 0.000000 -1.241876 -0.340815 --------------------------------------------------------------------- Rotational constants (GHZ): 68.0235157 10.2435033 8.9028446 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.4362934539 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.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) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=1.79D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.965466390436E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9873 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 16 0.007884181 0.011155858 0.000000000 2 8 -0.012699008 0.000610848 0.000000000 3 8 0.004814827 -0.011766706 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012699008 RMS 0.007526910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029841788 RMS 0.017937745 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.33D-02 DEPred=-4.20D-02 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 8.4853D-01 1.2702D+00 Trust test= 7.93D-01 RLast= 4.23D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.42524 R2 0.02767 0.42524 A1 0.08343 0.08343 0.23961 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18721 0.39757 0.50530 RFO step: Lambda=-3.52881305D-03 EMin= 1.87213238D-01 Quartic linear search produced a step of 0.03142. Iteration 1 RMS(Cart)= 0.09373691 RMS(Int)= 0.00435212 Iteration 2 RMS(Cart)= 0.00414521 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.48D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67707 0.00611 -0.00844 0.00044 -0.00800 2.66907 R2 2.67707 0.00611 -0.00844 0.00044 -0.00800 2.66907 A1 2.13764 0.02984 0.00589 0.12017 0.12606 2.26370 Item Value Threshold Converged? Maximum Force 0.029842 0.000450 NO RMS Force 0.017938 0.000300 NO Maximum Displacement 0.086125 0.001800 NO RMS Displacement 0.091927 0.001200 NO Predicted change in Energy=-1.899491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.169706 0.089582 0.000000 2 8 0 -0.867360 1.317664 0.000000 3 8 0 1.220816 -0.158113 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.412411 0.000000 3 O 1.412411 2.557029 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.300128 2 8 0 0.000000 1.278515 -0.300128 3 8 0 0.000000 -1.278515 -0.300128 --------------------------------------------------------------------- Rotational constants (GHZ): 87.7170440 9.6648222 8.7056212 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3198066022 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.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) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=1.99D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.991561892692E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9870 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 16 0.004376959 0.006193253 0.000000000 2 8 -0.005285655 -0.000907759 0.000000000 3 8 0.000908696 -0.005285494 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006193253 RMS 0.003575200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013463390 RMS 0.007914098 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.61D-03 DEPred=-1.90D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.7969D-01 Trust test= 1.37D+00 RLast= 1.27D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.42543 R2 0.02786 0.42543 A1 0.06280 0.06280 0.13789 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11460 0.39757 0.47657 RFO step: Lambda=-7.83899116D-05 EMin= 1.14604089D-01 Quartic linear search produced a step of 1.28257. Iteration 1 RMS(Cart)= 0.11705097 RMS(Int)= 0.00764161 Iteration 2 RMS(Cart)= 0.00754686 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66907 0.00182 -0.01025 -0.00982 -0.02007 2.64900 R2 2.66907 0.00182 -0.01025 -0.00982 -0.02007 2.64900 A1 2.26370 0.01346 0.16168 0.00514 0.16682 2.43052 Item Value Threshold Converged? Maximum Force 0.013463 0.000450 NO RMS Force 0.007914 0.000300 NO Maximum Displacement 0.115540 0.001800 NO RMS Displacement 0.114135 0.001200 NO Predicted change in Energy=-4.920490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.126496 0.150723 0.000000 2 8 0 -0.918043 1.307644 0.000000 3 8 0 1.228289 -0.209233 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.401789 0.000000 3 O 1.401789 2.628242 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.243976 2 8 0 0.000000 1.314121 -0.243976 3 8 0 0.000000 -1.314121 -0.243976 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7399177 9.1481768 8.5583518 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2748618220 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.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) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 2 Cut=1.00D-07 Err=2.38D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100126089462 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9869 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 16 -0.000843262 -0.001193188 0.000000000 2 8 -0.001562839 0.001999079 0.000000000 3 8 0.002406101 -0.000805890 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406101 RMS 0.001291526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532361 RMS 0.002082278 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -9.70D-04 DEPred=-4.92D-04 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.4270D+00 5.0766D-01 Trust test= 1.97D+00 RLast= 1.69D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.42410 R2 0.02653 0.42410 A1 0.04996 0.04996 0.09017 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07682 0.39757 0.46398 RFO step: Lambda=-2.83601206D-05 EMin= 7.68163270D-02 Quartic linear search produced a step of -0.01868. Iteration 1 RMS(Cart)= 0.00433344 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64900 0.00253 0.00037 0.00554 0.00591 2.65491 R2 2.64900 0.00253 0.00037 0.00554 0.00591 2.65491 A1 2.43052 0.00043 -0.00312 0.00060 -0.00251 2.42801 Item Value Threshold Converged? Maximum Force 0.002532 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 0.004576 0.001800 NO RMS Displacement 0.004333 0.001200 NO Predicted change in Energy=-1.432047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.127552 0.149230 0.000000 2 8 0 -0.919409 1.309729 0.000000 3 8 0 1.230710 -0.209825 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404918 0.000000 3 O 1.404918 2.632880 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.245348 2 8 0 0.000000 1.316440 -0.245348 3 8 0 0.000000 -1.316440 -0.245348 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2600125 9.1159775 8.5239885 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2356245407 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.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) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 6 Cut=1.00D-07 Err=2.12D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137129263 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9869 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 16 0.000196790 0.000278452 0.000000000 2 8 0.000364526 -0.000466386 0.000000000 3 8 -0.000561316 0.000187934 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561316 RMS 0.000301303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590705 RMS 0.000485857 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.10D-05 DEPred=-1.43D-05 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-03 DXNew= 1.4270D+00 2.6199D-02 Trust test= 7.71D-01 RLast= 8.73D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.47653 R2 0.07896 0.47653 A1 0.06460 0.06460 0.09401 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07658 0.39757 0.57292 RFO step: Lambda= 0.00000000D+00 EMin= 7.65792378D-02 Quartic linear search produced a step of -0.18995. Iteration 1 RMS(Cart)= 0.00082259 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65491 -0.00059 -0.00112 0.00000 -0.00112 2.65379 R2 2.65491 -0.00059 -0.00112 0.00000 -0.00112 2.65379 A1 2.42801 -0.00010 0.00048 0.00000 0.00048 2.42849 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-6.362781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.127351 0.149513 0.000000 2 8 0 -0.919149 1.309333 0.000000 3 8 0 1.230250 -0.209712 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404324 0.000000 3 O 1.404324 2.631999 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.245087 2 8 0 0.000000 1.315999 -0.245087 3 8 0 0.000000 -1.315999 -0.245087 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5389129 9.1220800 8.5304992 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2430675053 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.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) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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= 8 J= 6 Cut=1.00D-07 Err=4.04D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768903 A.U. after 10 cycles NFock= 9 Conv=0.15D-08 -V/T= 0.9869 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 16 -0.000000565 -0.000000800 0.000000000 2 8 0.000000755 0.000000066 0.000000000 3 8 -0.000000190 0.000000734 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000800 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001754 RMS 0.000001057 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.40D-07 DEPred=-6.36D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.66D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.47516 R2 0.07759 0.47516 A1 0.06429 0.06429 0.09392 ITU= 0 1 1 1 Eigenvalues --- 0.07656 0.39757 0.57011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R2 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 A1 2.42849 0.00000 0.00000 -0.00002 -0.00002 2.42846 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.785300D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.127351 0.149513 0.000000 2 8 0 -0.919149 1.309333 0.000000 3 8 0 1.230250 -0.209712 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404324 0.000000 3 O 1.404324 2.631999 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.245087 2 8 0 0.000000 1.315999 -0.245087 3 8 0 0.000000 -1.315999 -0.245087 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5389129 9.1220800 8.5304992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19677 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10698 0.30009 0.30764 Alpha virt. eigenvalues -- 0.31068 0.32313 0.34854 Condensed to atoms (all electrons): 1 2 3 1 S 4.870484 0.000000 0.000000 2 O 0.000000 6.564758 0.000000 3 O 0.000000 0.000000 6.564758 Mulliken charges: 1 1 S 1.129516 2 O -0.564758 3 O -0.564758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129516 2 O -0.564758 3 O -0.564758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9409 Tot= 1.9409 N-N= 5.424306750532D+01 E-N=-8.904526049717D+01 KE=-7.645335523225D+00 Symmetry A1 KE=-3.813691605831D+00 Symmetry A2 KE=-4.431948300494D-01 Symmetry B1 KE=-6.627198618131D-01 Symmetry B2 KE=-2.725729225531D+00 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|O2S1|CT1515|12-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-0.1273512822,0.1495133335,0.|O,-0.9191491861,1.30933 30198,0.|O,1.2302504483,-0.2097124544,0.||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-0.1001378|RMSD=1.548e-009|RMSF=4.840e-007|Dipole=-0.440710 4,-0.6235908,0.|PG=C02V [C2(S1),SGV(O2)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:27:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.1273512822,0.1495133335,0. O,0,-0.9191491861,1.3093330198,0. O,0,1.2302504483,-0.2097124544,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.142 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 16 0 -0.127351 0.149513 0.000000 2 8 0 -0.919149 1.309333 0.000000 3 8 0 1.230250 -0.209712 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404324 0.000000 3 O 1.404324 2.631999 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.245087 2 8 0 0.000000 1.315999 -0.245087 3 8 0 0.000000 -1.315999 -0.245087 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5389129 9.1220800 8.5304992 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2430675053 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= 17 RedAO= T EigKep= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\SO2 Opt to minpm6.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) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872484. 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(RPM6) = -0.100137768903 A.U. after 2 cycles NFock= 1 Conv=0.95D-10 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1855126. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=6.61D-01 Max=3.27D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=1.54D-01 Max=1.05D+00 NDo= 9 LinEq1: Iter= 2 NonCon= 9 RMS=2.35D-02 Max=1.18D-01 NDo= 9 LinEq1: Iter= 3 NonCon= 9 RMS=4.32D-03 Max=1.82D-02 NDo= 9 LinEq1: Iter= 4 NonCon= 9 RMS=6.11D-04 Max=3.12D-03 NDo= 9 LinEq1: Iter= 5 NonCon= 9 RMS=6.48D-05 Max=2.94D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 9 RMS=6.25D-06 Max=2.28D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 9 RMS=1.40D-06 Max=4.89D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 5 RMS=2.73D-07 Max=1.10D-06 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=4.03D-08 Max=1.53D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-08 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 24.44 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) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19677 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10698 0.30009 0.30764 Alpha virt. eigenvalues -- 0.31068 0.32313 0.34854 Condensed to atoms (all electrons): 1 2 3 1 S 4.870484 0.000000 0.000000 2 O 0.000000 6.564758 0.000000 3 O 0.000000 0.000000 6.564758 Mulliken charges: 1 1 S 1.129516 2 O -0.564758 3 O -0.564758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129516 2 O -0.564758 3 O -0.564758 APT charges: 1 1 S 1.168217 2 O -0.584108 3 O -0.584108 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168217 2 O -0.584108 3 O -0.584108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9409 Tot= 1.9409 N-N= 5.424306750532D+01 E-N=-8.904526049741D+01 KE=-7.645335523209D+00 Symmetry A1 KE=-3.813691605877D+00 Symmetry A2 KE=-4.431948299989D-01 Symmetry B1 KE=-6.627198618508D-01 Symmetry B2 KE=-2.725729225482D+00 Exact polarizability: 11.288 0.000 52.570 0.000 0.000 9.463 Approx polarizability: 8.350 0.000 60.489 0.000 0.000 8.523 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 --- -1.3222 -0.0810 -0.0013 0.0248 0.3688 0.6198 Low frequencies --- 224.4194 992.7240 1284.3022 Diagonal vibrational polarizability: 0.0000000 3.3448697 39.2426990 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 A1 A1 B2 Frequencies -- 224.4194 992.7240 1284.3022 Red. masses -- 20.3586 16.5851 20.8735 Frc consts -- 0.6041 9.6300 20.2852 IR Inten -- 73.0098 8.4638 205.0126 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 2 8 0.00 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 3 8 0.00 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.72021 197.84317 211.56338 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) 6.31286 0.43779 0.40940 Rotational constants (GHZ): 131.53891 9.12208 8.53050 Zero-point vibrational energy 14962.0 (Joules/Mol) 3.57600 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.89 1428.31 1847.82 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.018476 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.118614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 60.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.602 Vibrational 3.936 2.345 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.315159D+09 8.498529 19.568587 Total V=0 0.131750D+12 11.119749 25.604169 Vib (Bot) 0.365439D-02 -2.437186 -5.611827 Vib (Bot) 1 0.879755D+00 -0.055638 -0.128111 Vib (V=0) 0.152769D+01 0.184035 0.423755 Vib (V=0) 1 0.151191D+01 0.179527 0.413376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428921D+04 3.632378 8.363858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000565 -0.000000800 0.000000000 2 8 0.000000755 0.000000066 0.000000000 3 8 -0.000000190 0.000000734 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000800 RMS 0.000000484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001754 RMS 0.000001057 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. The second derivative matrix: R1 R2 A1 R1 0.54139 R2 0.00994 0.54139 A1 0.05948 0.05948 0.07089 ITU= 0 Eigenvalues --- 0.05659 0.53145 0.56562 Angle between quadratic step and forces= 23.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R2 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 A1 2.42849 0.00000 0.00000 -0.00003 -0.00003 2.42846 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.439256D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|O2S1|CT1515|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-0.1273512822,0.1495133335,0.|O,-0.9191491861,1. 3093330198,0.|O,1.2302504483,-0.2097124544,0.||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-0.1001378|RMSD=9.483e-011|RMSF=4.842e-007|ZeroPoint=0 .0056987|Thermal=0.0091045|Dipole=-0.4407104,-0.6235908,0.|DipoleDeriv =1.5625781,-0.2887402,0.,-0.2887402,1.3580815,0.,0.,0.,0.5839904,-0.63 98132,-0.0036259,0.,0.392565,-0.8205161,0.,0.,0.,-0.2919936,-0.9227645 ,0.2923666,0.,-0.1038242,-0.5375647,0.,0.,0.,-0.2919936|Polar=38.21149 41,-20.3174074,23.8219515,0.,0.,11.2880939|HyperPolar=-98.4586072,1.83 16611,52.5746453,-66.7559656,0.,0.,0.,2.8099097,3.9759303,0.|PG=C02V [ C2(S1),SGV(O2)]|NImag=0||0.65947907,-0.38758924,0.38497398,0.,0.,-0.00 000110,-0.18189475,0.22915666,0.,0.19984618,0.26314153,-0.34033185,0., -0.25557712,0.35160581,0.,0.,0.00000053,0.,0.,-0.00000014,-0.47758432, 0.15843236,0.,-0.01795134,-0.00756431,0.,0.49553558,0.12444750,-0.0446 4228,0.,0.02642063,-0.01127396,0.,-0.15086801,0.05591641,0.,0.,0.00000 053,0.,0.,-0.00000037,0.,0.,-0.00000014||0.00000057,0.00000080,0.,-0.0 0000076,-0.00000007,0.,0.00000019,-0.00000073,0.|||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:27:59 2017.