Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9808. 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 06-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise3\reactants\sulphur_doxide.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. 0. 0. O 0. -0.81977 1.10907 O 0. -0.81977 -1.10907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3792 estimate D2E/DX2 ! ! R2 R(1,3) 1.3792 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.06 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 0.000000 0.000000 0.000000 2 8 0 0.000000 -0.819772 1.109072 3 8 0 0.000000 -0.819772 -1.109072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.379154 0.000000 3 O 1.379154 2.218144 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 0.409886 2 8 0 0.000000 1.109072 -0.409886 3 8 0 0.000000 -1.109072 -0.409886 --------------------------------------------------------------------- Rotational constants (GHZ): 47.0294704 12.8435759 10.0884556 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 55.4233473728 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) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A2) (B1) (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=3.92D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.730531896990E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9905 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.26473 -1.10760 -0.73829 -0.58478 -0.55355 Alpha occ. eigenvalues -- -0.54828 -0.45420 -0.43905 -0.36952 Alpha virt. eigenvalues -- -0.02304 0.04807 0.05038 0.26708 0.27528 Alpha virt. eigenvalues -- 0.28022 0.29176 0.33271 Condensed to atoms (all electrons): 1 2 3 1 S 4.748247 0.000000 0.000000 2 O 0.000000 6.625876 0.000000 3 O 0.000000 0.000000 6.625876 Mulliken charges: 1 1 S 1.251753 2 O -0.625876 3 O -0.625876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.251753 2 O -0.625876 3 O -0.625876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.2872 Tot= 4.2872 N-N= 5.542334737285D+01 E-N=-9.116407921347D+01 KE=-7.708716248577D+00 Symmetry A1 KE=-3.939055541730D+00 Symmetry A2 KE=-4.324931437359D-01 Symmetry B1 KE=-6.899154293866D-01 Symmetry B2 KE=-2.647252133724D+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 0.000000000 0.027319654 0.000000000 2 8 0.000000000 -0.013659827 0.091215111 3 8 0.000000000 -0.013659827 -0.091215111 ------------------------------------------------------------------- Cartesian Forces: Max 0.091215111 RMS 0.044422139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112676493 RMS 0.093043491 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 1.36048 R2 0.00000 1.36048 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.36048 1.36048 RFO step: Lambda=-5.15098623D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.17563765 RMS(Int)= 0.05855870 Iteration 2 RMS(Cart)= 0.07413249 RMS(Int)= 0.00273983 Iteration 3 RMS(Cart)= 0.00264957 RMS(Int)= 0.00000026 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.11D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60622 0.08147 0.00000 0.04525 0.04525 2.65148 R2 2.60622 0.08147 0.00000 0.04525 0.04525 2.65148 A1 1.86855 0.11268 0.00000 0.29309 0.29309 2.16164 Item Value Threshold Converged? Maximum Force 0.112676 0.000450 NO RMS Force 0.093043 0.000300 NO Maximum Displacement 0.243675 0.001800 NO RMS Displacement 0.244470 0.001200 NO Predicted change in Energy=-2.687445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.106312 0.000000 2 8 0 0.000000 -0.766616 1.238019 3 8 0 0.000000 -0.766616 -1.238019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403101 0.000000 3 O 1.403101 2.476038 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 0.330152 2 8 0 0.000000 1.238019 -0.330152 3 8 0 0.000000 -1.238019 -0.330152 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4883157 10.3074358 9.0242391 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 54.5817272301 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\reactants\sulphur_doxide.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) (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=6.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.966156322793E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9874 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 0.000000000 -0.001738654 0.000000000 2 8 0.000000000 0.000869327 0.022338659 3 8 0.000000000 0.000869327 -0.022338659 ------------------------------------------------------------------- Cartesian Forces: Max 0.022338659 RMS 0.010554440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029907844 RMS 0.023377760 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= -2.36D-02 DEPred=-2.69D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.77D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.34968 R2 -0.01080 1.34968 A1 0.00540 0.00540 0.28073 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28067 1.33893 1.36048 RFO step: Lambda=-1.17704269D-03 EMin= 2.80674144D-01 Quartic linear search produced a step of 0.83253. Iteration 1 RMS(Cart)= 0.15512702 RMS(Int)= 0.04534358 Iteration 2 RMS(Cart)= 0.05205408 RMS(Int)= 0.00161902 Iteration 3 RMS(Cart)= 0.00163649 RMS(Int)= 0.00000014 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.49D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65148 0.01930 0.03767 -0.01894 0.01873 2.67021 R2 2.65148 0.01930 0.03767 -0.01894 0.01873 2.67021 A1 2.16164 0.02991 0.24401 0.02837 0.27237 2.43402 Item Value Threshold Converged? Maximum Force 0.029908 0.000450 NO RMS Force 0.023378 0.000300 NO Maximum Displacement 0.215129 0.001800 NO RMS Displacement 0.203372 0.001200 NO Predicted change in Energy=-2.068984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.220153 0.000000 2 8 0 0.000000 -0.709695 1.325501 3 8 0 0.000000 -0.709695 -1.325501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.413013 0.000000 3 O 1.413013 2.651003 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 0.244771 2 8 0 0.000000 1.325501 -0.244771 3 8 0 0.000000 -1.325501 -0.244771 --------------------------------------------------------------------- Rotational constants (GHZ): 131.8790141 8.9917648 8.4178215 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 54.1224997766 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\reactants\sulphur_doxide.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=4.91D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999791782941E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000000000 -0.004767004 0.000000000 2 8 0.000000000 0.002383502 -0.008939058 3 8 0.000000000 0.002383502 0.008939058 ------------------------------------------------------------------- Cartesian Forces: Max 0.008939058 RMS 0.004641599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009211210 RMS 0.007637175 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 1 2 3 DE= -3.36D-03 DEPred=-2.07D-03 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 8.4853D-01 8.2098D-01 Trust test= 1.63D+00 RLast= 2.74D-01 DXMaxT set to 8.21D-01 The second derivative matrix: R1 R2 A1 R1 1.41748 R2 0.05700 1.41748 A1 0.00328 0.00328 0.11779 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11778 1.36048 1.47449 RFO step: Lambda=-4.33542332D-05 EMin= 1.17777824D-01 Quartic linear search produced a step of -0.13976. Iteration 1 RMS(Cart)= 0.02433299 RMS(Int)= 0.00027666 Iteration 2 RMS(Cart)= 0.00024761 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.56D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67021 -0.00921 -0.00262 -0.00363 -0.00625 2.66396 R2 2.67021 -0.00921 -0.00262 -0.00363 -0.00625 2.66396 A1 2.43402 -0.00230 -0.03807 0.00642 -0.03165 2.40237 Item Value Threshold Converged? Maximum Force 0.009211 0.000450 NO RMS Force 0.007637 0.000300 NO Maximum Displacement 0.024841 0.001800 NO RMS Displacement 0.024418 0.001200 NO Predicted change in Energy=-7.002257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.207008 0.000000 2 8 0 0.000000 -0.716268 1.314508 3 8 0 0.000000 -0.716268 -1.314508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.409708 0.000000 3 O 1.409708 2.629016 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 0.254630 2 8 0 0.000000 1.314508 -0.254630 3 8 0 0.000000 -1.314508 -0.254630 --------------------------------------------------------------------- Rotational constants (GHZ): 121.8643231 9.1427921 8.5047302 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 54.1977860269 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\reactants\sulphur_doxide.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= 2 Cut=1.00D-07 Err=4.34D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100087747690 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000000000 -0.003405176 0.000000000 2 8 0.000000000 0.001702588 -0.003647166 3 8 0.000000000 0.001702588 0.003647166 ------------------------------------------------------------------- Cartesian Forces: Max 0.003647166 RMS 0.002210995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004015930 RMS 0.003305196 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 1 2 3 4 DE= -1.09D-04 DEPred=-7.00D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 1.3807D+00 9.8568D-02 Trust test= 1.55D+00 RLast= 3.29D-02 DXMaxT set to 8.21D-01 The second derivative matrix: R1 R2 A1 R1 1.18613 R2 -0.17435 1.18613 A1 -0.03550 -0.03550 0.10940 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10661 1.01456 1.36048 RFO step: Lambda=-2.95472133D-05 EMin= 1.06611837D-01 Quartic linear search produced a step of 0.16379. Iteration 1 RMS(Cart)= 0.00343131 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.12D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66396 -0.00402 -0.00102 -0.00279 -0.00381 2.66015 R2 2.66396 -0.00402 -0.00102 -0.00279 -0.00381 2.66015 A1 2.40237 0.00072 -0.00518 0.00958 0.00440 2.40677 Item Value Threshold Converged? Maximum Force 0.004016 0.000450 NO RMS Force 0.003305 0.000300 NO Maximum Displacement 0.004558 0.001800 NO RMS Displacement 0.003431 0.001200 NO Predicted change in Energy=-1.683070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.209420 0.000000 2 8 0 0.000000 -0.715062 1.313745 3 8 0 0.000000 -0.715062 -1.313745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.407693 0.000000 3 O 1.407693 2.627489 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 0.252821 2 8 0 0.000000 1.313745 -0.252821 3 8 0 0.000000 -1.313745 -0.252821 --------------------------------------------------------------------- Rotational constants (GHZ): 123.6145064 9.1534179 8.5223539 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 54.2200157370 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\reactants\sulphur_doxide.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= 2 Cut=1.00D-07 Err=2.57D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100114858753 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000000000 -0.002168727 0.000000000 2 8 0.000000000 0.001084364 -0.001942987 3 8 0.000000000 0.001084364 0.001942987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168727 RMS 0.001273903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002202817 RMS 0.001862153 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 2 3 4 5 DE= -2.71D-05 DEPred=-1.68D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-03 DXNew= 1.3807D+00 2.0867D-02 Trust test= 1.61D+00 RLast= 6.96D-03 DXMaxT set to 8.21D-01 The second derivative matrix: R1 R2 A1 R1 0.96172 R2 -0.39876 0.96172 A1 0.07516 0.07516 0.10369 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.08028 0.58636 1.36048 RFO step: Lambda=-9.73111819D-06 EMin= 8.02844976D-02 Quartic linear search produced a step of 1.52725. Iteration 1 RMS(Cart)= 0.01105018 RMS(Int)= 0.00008023 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66015 -0.00220 -0.00582 -0.00032 -0.00614 2.65401 R2 2.66015 -0.00220 -0.00582 -0.00032 -0.00614 2.65401 A1 2.40677 0.00084 0.00672 0.01011 0.01683 2.42360 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.015388 0.001800 NO RMS Displacement 0.011029 0.001200 NO Predicted change in Energy=-2.073637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.217563 0.000000 2 8 0 0.000000 -0.710990 1.314911 3 8 0 0.000000 -0.710990 -1.314911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404444 0.000000 3 O 1.404444 2.629823 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 0.246714 2 8 0 0.000000 1.314911 -0.246714 3 8 0 0.000000 -1.314911 -0.246714 --------------------------------------------------------------------- Rotational constants (GHZ): 129.8102378 9.1371828 8.5363216 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 54.2462933411 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\reactants\sulphur_doxide.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= 2 Cut=1.00D-07 Err=1.56D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137030965 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000000000 -0.000109849 0.000000000 2 8 0.000000000 0.000054925 0.000197257 3 8 0.000000000 0.000054925 -0.000197257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197257 RMS 0.000103237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320409 RMS 0.000229031 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= -2.22D-05 DEPred=-2.07D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.3807D+00 5.6814D-02 Trust test= 1.07D+00 RLast= 1.89D-02 DXMaxT set to 8.21D-01 The second derivative matrix: R1 R2 A1 R1 0.97162 R2 -0.38887 0.97162 A1 0.07187 0.07187 0.08304 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06316 0.60264 1.36048 RFO step: Lambda=-1.00054284D-06 EMin= 6.31594577D-02 Quartic linear search produced a step of 0.09005. Iteration 1 RMS(Cart)= 0.00294732 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.92D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65401 0.00017 -0.00055 0.00030 -0.00025 2.65377 R2 2.65401 0.00017 -0.00055 0.00030 -0.00025 2.65377 A1 2.42360 0.00032 0.00152 0.00279 0.00431 2.42791 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000229 0.000300 YES Maximum Displacement 0.003630 0.001800 NO RMS Displacement 0.002946 0.001200 NO Predicted change in Energy=-6.454211D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.219483 0.000000 2 8 0 0.000000 -0.710030 1.315848 3 8 0 0.000000 -0.710030 -1.315848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404312 0.000000 3 O 1.404312 2.631697 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 0.245273 2 8 0 0.000000 1.315848 -0.245273 3 8 0 0.000000 -1.315848 -0.245273 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3394725 9.1241754 8.5314913 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 54.2437862383 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\reactants\sulphur_doxide.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= 2 Cut=1.00D-07 Err=5.22D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137756558 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.000000000 0.000002756 0.000000000 2 8 0.000000000 -0.000001378 0.000048404 3 8 0.000000000 -0.000001378 -0.000048404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048404 RMS 0.000022846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045836 RMS 0.000044420 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= -7.26D-07 DEPred=-6.45D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.32D-03 DXMaxT set to 8.21D-01 The second derivative matrix: R1 R2 A1 R1 0.96724 R2 -0.39324 0.96724 A1 0.06088 0.06088 0.07175 ITU= 0 1 1 1 Eigenvalues --- 0.05740 0.58835 1.36048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.03391150D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13634 -0.13634 Iteration 1 RMS(Cart)= 0.00038276 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.30D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 0.00005 -0.00003 0.00006 0.00002 2.65379 R2 2.65377 0.00005 -0.00003 0.00006 0.00002 2.65379 A1 2.42791 0.00004 0.00059 -0.00005 0.00054 2.42845 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.221107D-08 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) 139.1092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 -0.219483 0.000000 2 8 0 0.000000 -0.710030 1.315848 3 8 0 0.000000 -0.710030 -1.315848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404312 0.000000 3 O 1.404312 2.631697 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 0.245273 2 8 0 0.000000 1.315848 -0.245273 3 8 0 0.000000 -1.315848 -0.245273 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3394725 9.1241754 8.5314913 ********************************************************************** 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 -- -1.19683 -1.12964 -0.74431 -0.56856 -0.55394 Alpha occ. eigenvalues -- -0.54779 -0.44873 -0.44786 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00742 0.10692 0.30004 0.30760 Alpha virt. eigenvalues -- 0.31064 0.32307 0.34851 Condensed to atoms (all electrons): 1 2 3 1 S 4.870367 0.000000 0.000000 2 O 0.000000 6.564817 0.000000 3 O 0.000000 0.000000 6.564817 Mulliken charges: 1 1 S 1.129633 2 O -0.564817 3 O -0.564817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129633 2 O -0.564817 3 O -0.564817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9430 Tot= 1.9430 N-N= 5.424378623828D+01 E-N=-8.904644948685D+01 KE=-7.645374896633D+00 Symmetry A1 KE=-3.813767664958D+00 Symmetry A2 KE=-4.431900524409D-01 Symmetry B1 KE=-6.627326107859D-01 Symmetry B2 KE=-2.725684568448D+00 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RPM6|ZDO|O2S1|MK2815|06-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,0.,-0.2194833346,0.|O,0.,-0.7100299627,1.3158482994|O ,0.,-0.7100299627,-1.3158482994||Version=EM64W-G09RevD.01|State=1-A1|H F=-0.1001378|RMSD=8.822e-009|RMSF=2.285e-005|Dipole=0.,0.764443,0.|PG= C02V [C2(S1),SGV(O2)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 20:03:37 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\reactants\sulphur_doxide.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,-0.2194833346,0. O,0,0.,-0.7100299627,1.3158482994 O,0,0.,-0.7100299627,-1.3158482994 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) 139.1092 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 0.000000 -0.219483 0.000000 2 8 0 0.000000 -0.710030 1.315848 3 8 0 0.000000 -0.710030 -1.315848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404312 0.000000 3 O 1.404312 2.631697 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 0.245273 2 8 0 0.000000 1.315848 -0.245273 3 8 0 0.000000 -1.315848 -0.245273 --------------------------------------------------------------------- Rotational constants (GHZ): 131.3394725 9.1241754 8.5314913 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 54.2437862383 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\reactants\sulphur_doxide.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) = -0.100137756558 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -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=2.95D-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 -- -1.19683 -1.12964 -0.74431 -0.56856 -0.55394 Alpha occ. eigenvalues -- -0.54779 -0.44873 -0.44786 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00742 0.10692 0.30004 0.30760 Alpha virt. eigenvalues -- 0.31064 0.32307 0.34851 Condensed to atoms (all electrons): 1 2 3 1 S 4.870367 0.000000 0.000000 2 O 0.000000 6.564817 0.000000 3 O 0.000000 0.000000 6.564817 Mulliken charges: 1 1 S 1.129633 2 O -0.564817 3 O -0.564817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129633 2 O -0.564817 3 O -0.564817 APT charges: 1 1 S 1.168397 2 O -0.584198 3 O -0.584198 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168397 2 O -0.584198 3 O -0.584198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9430 Tot= 1.9430 N-N= 5.424378623828D+01 E-N=-8.904644948527D+01 KE=-7.645374897297D+00 Symmetry A1 KE=-3.813767664606D+00 Symmetry A2 KE=-4.431900532343D-01 Symmetry B1 KE=-6.627326109623D-01 Symmetry B2 KE=-2.725684568494D+00 Exact polarizability: 11.287 0.000 52.561 0.000 0.000 9.467 Approx polarizability: 8.350 0.000 60.470 0.000 0.000 8.527 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 --- -5.6710 -5.5230 -2.2158 -0.0013 0.0053 0.0149 Low frequencies --- 224.5571 992.8817 1284.3237 Diagonal vibrational polarizability: 0.0000000 3.3436080 39.2268003 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 -- 224.5571 992.8817 1284.3237 Red. masses -- 20.3571 16.5862 20.8728 Frc consts -- 0.6048 9.6337 20.2852 IR Inten -- 73.0687 8.4850 204.9421 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 -- 13.74104 197.79773 211.53877 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) 6.30329 0.43789 0.40945 Rotational constants (GHZ): 131.33947 9.12418 8.53149 Zero-point vibrational energy 14963.9 (Joules/Mol) 3.57645 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.09 1428.53 1847.85 (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= -0.094438 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 8.306 60.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.603 Vibrational 3.936 2.345 2.047 Vibration 1 0.649 1.804 1.922 Q Log10(Q) Ln(Q) Total Bot 0.314993D+09 8.498301 19.568061 Total V=0 0.131781D+12 11.119853 25.604408 Vib (Bot) 0.365033D-02 -2.437668 -5.612938 Vib (Bot) 1 0.879164D+00 -0.055930 -0.128784 Vib (V=0) 0.152716D+01 0.183884 0.423408 Vib (V=0) 1 0.151140D+01 0.179379 0.413036 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.429173D+04 3.632632 8.364444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000002755 0.000000000 2 8 0.000000000 -0.000001377 0.000048403 3 8 0.000000000 -0.000001377 -0.000048403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048403 RMS 0.000022845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045835 RMS 0.000044420 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 0.54147 R2 0.00995 0.54147 A1 0.05950 0.05950 0.07104 ITU= 0 Eigenvalues --- 0.05673 0.53152 0.56574 Angle between quadratic step and forces= 53.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038545 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 0.00005 0.00000 0.00002 0.00002 2.65379 R2 2.65377 0.00005 0.00000 0.00002 0.00002 2.65379 A1 2.42791 0.00004 0.00000 0.00054 0.00054 2.42846 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.236262D-08 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) 139.1092 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RPM6|ZDO|O2S1|MK2815|06-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,0.,-0.2194833346,0.|O,0.,-0.7100299627,1.3158482 994|O,0.,-0.7100299627,-1.3158482994||Version=EM64W-G09RevD.01|State=1 -A1|HF=-0.1001378|RMSD=7.624e-010|RMSF=2.285e-005|ZeroPoint=0.0056994| Thermal=0.009105|Dipole=0.,0.764443,0.|DipoleDeriv=0.5843491,0.,0.,0., 1.1545819,0.,0.,0.,1.7662598,-0.2921729,0.,0.,0.,-0.5772904,0.3483084, 0.,-0.0481011,-0.8831299,-0.2921729,0.,0.,0.,-0.5772904,-0.3483084,0., 0.0481011,-0.8831299|Polar=11.2872492,0.,9.467162,0.,0.,52.5605065|Hyp erPolar=0.,-4.867384,0.,-6.8883211,0.,0.,0.,0.,86.4972694,0.|PG=C02V [ C2(S1),SGV(O2)]|NImag=0||-0.00000301,0.,0.11124672,0.,0.,0.93332639,0. 00000149,0.,0.,-0.00001047,0.,-0.05562351,0.17397192,0.,0.06023030,0., 0.13998347,-0.46666313,0.,-0.15697761,0.49131252,0.00000149,0.,0.,0.00 000900,0.,0.,-0.00001047,0.,-0.05562351,-0.17397192,0.,-0.00460663,0.0 1699426,0.,0.06023030,0.,-0.13998347,-0.46666313,0.,-0.01699426,-0.024 64947,0.,0.15697761,0.49131252||0.,-0.00000275,0.,0.,0.00000138,-0.000 04840,0.,0.00000138,0.00004840|||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 20:04:06 2017.