Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10344. 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 15-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\lb3714_so2_pm6.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 O -3.60582 0.88235 0. S -2.13622 0.88235 0. O -1.57877 0.93729 1.57325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 estimate D2E/DX2 ! ! R2 R(2,3) 1.67 estimate D2E/DX2 ! ! A1 A(1,2,3) 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 8 0 -3.605823 0.882353 0.000000 2 16 0 -2.136223 0.882353 0.000000 3 8 0 -1.578765 0.937292 1.573252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.469600 0.000000 3 O 2.566535 1.670000 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.271565 -0.281936 0.000000 2 16 0 0.000000 0.454845 0.000000 3 8 0 -1.271565 -0.627754 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1328855 9.5357514 7.6673910 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 52.9580439080 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=3.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.479108908425E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9934 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.16686 -0.98968 -0.78036 -0.57041 -0.53834 Alpha occ. eigenvalues -- -0.51691 -0.41371 -0.41275 -0.38976 Alpha virt. eigenvalues -- -0.07306 -0.00146 0.01615 0.15462 0.17361 Alpha virt. eigenvalues -- 0.17658 0.18323 0.21813 Condensed to atoms (all electrons): 1 2 3 1 O 6.546163 0.000000 0.000000 2 S 0.000000 4.827332 0.000000 3 O 0.000000 0.000000 6.626505 Mulliken charges: 1 1 O -0.546163 2 S 1.172668 3 O -0.626505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.546163 2 S 1.172668 3 O -0.626505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4844 Y= 4.4728 Z= 0.0000 Tot= 4.4989 N-N= 5.295804390798D+01 E-N=-8.719749539899D+01 KE=-7.256857439568D+00 Symmetry A' KE=-6.252733362600D+00 Symmetry A" KE=-1.004124076968D+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 8 0.039283265 -0.000443392 -0.012697089 2 16 -0.001800420 0.005306339 0.151953666 3 8 -0.037482845 -0.004862947 -0.139256577 ------------------------------------------------------------------- Cartesian Forces: Max 0.151953666 RMS 0.071217124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143861072 RMS 0.088476138 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 0.87694 R2 0.00000 0.39757 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.39757 0.87694 RFO step: Lambda=-5.18372450D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.09990248 RMS(Int)= 0.04738288 Iteration 2 RMS(Cart)= 0.03917838 RMS(Int)= 0.00010347 Iteration 3 RMS(Cart)= 0.00013062 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.03928 0.00000 -0.03695 -0.03695 2.74019 R2 3.15584 -0.14386 0.00000 -0.27965 -0.27965 2.87619 A1 1.91114 0.03528 0.00000 0.10212 0.10212 2.01326 Item Value Threshold Converged? Maximum Force 0.143861 0.000450 NO RMS Force 0.088476 0.000300 NO Maximum Displacement 0.162727 0.001800 NO RMS Displacement 0.124549 0.001200 NO Predicted change in Energy=-2.783731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.588913 0.881791 -0.016083 2 16 0 -2.142476 0.885360 0.086111 3 8 0 -1.589422 0.934847 1.503224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.450047 0.000000 3 O 2.511786 1.522014 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.254092 -0.330345 0.000000 2 16 0 0.000000 0.397591 0.000000 3 8 0 -1.254092 -0.464836 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.1628361 10.0089434 8.3440608 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.7493222339 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_so2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 0.000000 0.000000 0.033313 Ang= 3.82 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=6.80D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.845240900268E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9886 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 8 0.023226629 -0.000373234 -0.010688035 2 16 -0.006377657 0.003006881 0.086105800 3 8 -0.016848972 -0.002633646 -0.075417766 ------------------------------------------------------------------- Cartesian Forces: Max 0.086105800 RMS 0.039576140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076427821 RMS 0.049935597 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= -3.66D-02 DEPred=-2.78D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.32D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.86134 R2 -0.04532 0.27486 A1 0.02236 0.07597 0.23145 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17117 0.33122 0.86526 RFO step: Lambda=-1.85431570D-03 EMin= 1.71173183D-01 Quartic linear search produced a step of 0.76335. Iteration 1 RMS(Cart)= 0.13044529 RMS(Int)= 0.01256111 Iteration 2 RMS(Cart)= 0.01370558 RMS(Int)= 0.00002161 Iteration 3 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74019 -0.02241 -0.02821 -0.00801 -0.03622 2.70397 R2 2.87619 -0.07643 -0.21347 0.00424 -0.20923 2.66696 A1 2.01326 0.03372 0.07795 0.08700 0.16496 2.17821 Item Value Threshold Converged? Maximum Force 0.076428 0.000450 NO RMS Force 0.049936 0.000300 NO Maximum Displacement 0.173362 0.001800 NO RMS Displacement 0.129324 0.001200 NO Predicted change in Energy=-1.573431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.582600 0.880358 -0.057123 2 16 0 -2.171169 0.888564 0.177850 3 8 0 -1.567043 0.933076 1.452525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.430880 0.000000 3 O 2.518787 1.411293 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.259216 -0.350345 0.000000 2 16 0 0.000000 0.329207 0.000000 3 8 0 -1.259216 -0.308069 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.9287629 9.9600830 8.7632603 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3193357980 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_so2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 0.000000 0.000000 0.030180 Ang= 3.46 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=8.66D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.974660933059E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9872 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 8 0.012067461 -0.000223434 -0.006398305 2 16 -0.023165623 0.000091627 0.002623842 3 8 0.011098162 0.000131807 0.003774463 ------------------------------------------------------------------- Cartesian Forces: Max 0.023165623 RMS 0.009818260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022437724 RMS 0.015142172 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= -1.29D-02 DEPred=-1.57D-02 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 8.4853D-01 8.0666D-01 Trust test= 8.23D-01 RLast= 2.69D-01 DXMaxT set to 8.07D-01 The second derivative matrix: R1 R2 A1 R1 0.84500 R2 -0.05975 0.49959 A1 0.03965 0.10775 0.21378 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17291 0.52968 0.85579 RFO step: Lambda=-2.23075980D-03 EMin= 1.72910051D-01 Quartic linear search produced a step of 0.10007. Iteration 1 RMS(Cart)= 0.07715906 RMS(Int)= 0.00313571 Iteration 2 RMS(Cart)= 0.00306428 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70397 -0.01085 -0.00362 -0.01442 -0.01804 2.68593 R2 2.66696 0.00816 -0.02094 0.01431 -0.00663 2.66033 A1 2.17821 0.02244 0.01651 0.09007 0.10658 2.28479 Item Value Threshold Converged? Maximum Force 0.022438 0.000450 NO RMS Force 0.015142 0.000300 NO Maximum Displacement 0.069329 0.001800 NO RMS Displacement 0.075868 0.001200 NO Predicted change in Energy=-1.329880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.589190 0.879141 -0.091984 2 16 0 -2.201266 0.889832 0.214178 3 8 0 -1.530355 0.933025 1.451058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.421331 0.000000 3 O 2.573458 1.407785 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.286626 -0.310135 0.000000 2 16 0 0.000000 0.293832 0.000000 3 8 0 -1.286626 -0.277530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 91.5322823 9.5416417 8.6408858 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2655061094 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_so2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001838 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=7.88D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.993237542590E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 8 0.009020607 -0.000070914 -0.002030707 2 16 -0.014872247 -0.000015361 -0.000439879 3 8 0.005851640 0.000086275 0.002470586 ------------------------------------------------------------------- Cartesian Forces: Max 0.014872247 RMS 0.006211374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010551544 RMS 0.008287022 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= -1.86D-03 DEPred=-1.33D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.3566D+00 3.2489D-01 Trust test= 1.40D+00 RLast= 1.08D-01 DXMaxT set to 8.07D-01 The second derivative matrix: R1 R2 A1 R1 0.80242 R2 -0.03715 0.50370 A1 0.11027 0.05508 0.13362 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10673 0.51039 0.82262 RFO step: Lambda=-4.17592829D-05 EMin= 1.06734136D-01 Quartic linear search produced a step of 1.38683. Iteration 1 RMS(Cart)= 0.10179660 RMS(Int)= 0.00590461 Iteration 2 RMS(Cart)= 0.00587599 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68593 -0.00837 -0.02502 -0.00699 -0.03201 2.65392 R2 2.66033 0.00496 -0.00919 0.00007 -0.00912 2.65121 A1 2.28479 0.01055 0.14780 -0.00148 0.14633 2.43111 Item Value Threshold Converged? Maximum Force 0.010552 0.000450 NO RMS Force 0.008287 0.000300 NO Maximum Displacement 0.095296 0.001800 NO RMS Displacement 0.099595 0.001200 NO Predicted change in Energy=-5.049334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.590581 0.877625 -0.135397 2 16 0 -2.244432 0.891593 0.264607 3 8 0 -1.485798 0.932780 1.444042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404392 0.000000 3 O 2.632068 1.402958 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316033 -0.246171 0.000000 2 16 0 0.000000 0.244109 0.000000 3 8 0 -1.316033 -0.242048 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.5953066 9.1215964 8.5344857 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2491312770 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_so2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005118 Ang= -0.59 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=9.55D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136096659 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 8 0.000187777 0.000002515 0.000072016 2 16 -0.000846683 -0.000039293 -0.001125196 3 8 0.000658906 0.000036778 0.001053180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125196 RMS 0.000629782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242760 RMS 0.000727179 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.12D-04 DEPred=-5.05D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 1.3566D+00 4.5019D-01 Trust test= 1.61D+00 RLast= 1.50D-01 DXMaxT set to 8.07D-01 The second derivative matrix: R1 R2 A1 R1 0.80453 R2 -0.01756 0.46400 A1 0.11907 0.05051 0.10159 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07483 0.47091 0.82438 RFO step: Lambda=-3.63963986D-06 EMin= 7.48320155D-02 Quartic linear search produced a step of -0.00782. Iteration 1 RMS(Cart)= 0.00173358 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65392 -0.00020 0.00025 -0.00010 0.00015 2.65407 R2 2.65121 0.00124 0.00007 0.00286 0.00293 2.65413 A1 2.43111 -0.00004 -0.00114 -0.00108 -0.00223 2.42889 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.002327 0.001800 NO RMS Displacement 0.001734 0.001200 NO Predicted change in Energy=-1.827568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.590851 0.877639 -0.134987 2 16 0 -2.244132 0.891550 0.263375 3 8 0 -1.485829 0.932809 1.444864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404471 0.000000 3 O 2.632507 1.404508 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316253 -0.244930 0.000000 2 16 0 0.000000 0.244983 0.000000 3 8 0 -1.316253 -0.245036 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6507858 9.1185604 8.5278910 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2404694692 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_so2_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000751 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.70D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137692741 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 8 0.000163540 0.000002615 0.000074888 2 16 -0.000026040 0.000003222 0.000092252 3 8 -0.000137500 -0.000005837 -0.000167140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167140 RMS 0.000099127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215009 RMS 0.000165832 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.60D-06 DEPred=-1.83D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-03 DXNew= 1.3566D+00 1.1044D-02 Trust test= 8.73D-01 RLast= 3.68D-03 DXMaxT set to 8.07D-01 The second derivative matrix: R1 R2 A1 R1 0.79416 R2 0.04080 0.55670 A1 0.11703 0.08032 0.10177 ITU= 1 1 1 1 Eigenvalues --- 0.07157 0.55676 0.82431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.84236161D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87974 0.12026 Iteration 1 RMS(Cart)= 0.00028123 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65407 -0.00018 -0.00002 -0.00016 -0.00018 2.65389 R2 2.65413 -0.00022 -0.00035 0.00001 -0.00035 2.65379 A1 2.42889 -0.00007 0.00027 -0.00045 -0.00018 2.42871 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-5.943047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 139.1651 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.590851 0.877639 -0.134987 2 16 0 -2.244132 0.891550 0.263375 3 8 0 -1.485829 0.932809 1.444864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404471 0.000000 3 O 2.632507 1.404508 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316253 -0.244930 0.000000 2 16 0 0.000000 0.244983 0.000000 3 8 0 -1.316253 -0.245036 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6507858 9.1185604 8.5278910 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19662 -1.12957 -0.74434 -0.56848 -0.55389 Alpha occ. eigenvalues -- -0.54781 -0.44867 -0.44782 -0.36036 Alpha virt. eigenvalues -- -0.02182 0.00732 0.10698 0.30001 0.30758 Alpha virt. eigenvalues -- 0.31061 0.32308 0.34845 Condensed to atoms (all electrons): 1 2 3 1 O 6.564713 0.000000 0.000000 2 S 0.000000 4.870554 0.000000 3 O 0.000000 0.000000 6.564733 Mulliken charges: 1 1 O -0.564713 2 S 1.129446 3 O -0.564733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564713 2 S 1.129446 3 O -0.564733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.9699 Z= 0.0000 Tot= 1.9699 N-N= 5.424046946922D+01 E-N=-8.904121608969D+01 KE=-7.644855454199D+00 Symmetry A' KE=-6.539070087254D+00 Symmetry A" KE=-1.105785366945D+00 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RPM6|ZDO|O2S1|LB3714|15-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|O,-3.5908508738,0.8776390813,-0.1349869687|S,-2.2441318 24,0.8915501986,0.2633753213|O,-1.4858285222,0.9328086901,1.4448639674 ||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=4.633e-009|RM SF=9.913e-005|Dipole=0.4653457,-0.0216302,-0.6194087|PG=CS [SG(O2S1)]| |@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:50:21 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_so2_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-3.5908508738,0.8776390813,-0.1349869687 S,0,-2.244131824,0.8915501986,0.2633753213 O,0,-1.4858285222,0.9328086901,1.4448639674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1651 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 8 0 -3.590851 0.877639 -0.134987 2 16 0 -2.244132 0.891550 0.263375 3 8 0 -1.485829 0.932809 1.444864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404471 0.000000 3 O 2.632507 1.404508 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316253 -0.244930 0.000000 2 16 0 0.000000 0.244983 0.000000 3 8 0 -1.316253 -0.245036 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6507858 9.1185604 8.5278910 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2404694692 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= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\lb3714_so2_pm6.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 (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. 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) = -0.100137692741 A.U. after 2 cycles NFock= 1 Conv=0.79D-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=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.31D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.25D-06 Max=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=5.70D-08 Max=1.91D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.29D-09 Max=2.63D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.69 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 (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19662 -1.12957 -0.74434 -0.56848 -0.55389 Alpha occ. eigenvalues -- -0.54781 -0.44867 -0.44782 -0.36036 Alpha virt. eigenvalues -- -0.02182 0.00732 0.10698 0.30001 0.30758 Alpha virt. eigenvalues -- 0.31061 0.32308 0.34845 Condensed to atoms (all electrons): 1 2 3 1 O 6.564713 0.000000 0.000000 2 S 0.000000 4.870554 0.000000 3 O 0.000000 0.000000 6.564733 Mulliken charges: 1 1 O -0.564713 2 S 1.129446 3 O -0.564733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564713 2 S 1.129446 3 O -0.564733 APT charges: 1 1 O -0.631942 2 S 1.263916 3 O -0.631973 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631942 2 S 1.263916 3 O -0.631973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.9699 Z= 0.0000 Tot= 1.9699 N-N= 5.424046946922D+01 E-N=-8.904121609098D+01 KE=-7.644855454174D+00 Symmetry A' KE=-6.539070087778D+00 Symmetry A" KE=-1.105785366395D+00 Exact polarizability: 44.192 0.002 10.190 0.000 0.000 7.694 Approx polarizability: 50.709 0.002 8.650 0.000 0.000 6.320 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 --- -0.0026 -0.0013 -0.0005 11.0153 11.4088 12.9052 Low frequencies --- 224.6845 992.3011 1283.8969 Diagonal vibrational polarizability: 3.4279236 34.0714273 0.0000000 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 A' A' A' Frequencies -- 224.6845 992.3011 1283.8969 Red. masses -- 20.3595 16.5846 20.8740 Frc consts -- 0.6056 9.6215 20.2729 IR Inten -- 63.0976 15.9447 209.9705 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 2 16 0.00 -0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 3 8 -0.30 0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 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 -- 13.70855 197.91953 211.62808 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31823 0.43762 0.40927 Rotational constants (GHZ): 131.65079 9.11856 8.52789 Zero-point vibrational energy 14958.6 (Joules/Mol) 3.57519 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.27 1427.70 1847.24 (Kelvin) Zero-point correction= 0.005697 (Hartree/Particle) Thermal correction to Energy= 0.009103 Thermal correction to Enthalpy= 0.010047 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091035 Sum of electronic and thermal Enthalpies= -0.090091 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.712 8.307 61.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.979 Vibrational 3.935 2.345 2.047 Vibration 1 0.649 1.803 1.921 Q Log10(Q) Ln(Q) Total Bot 0.630725D+09 8.799840 20.262380 Total V=0 0.263312D+12 11.420470 26.296604 Vib (Bot) 0.365704D-02 -2.436871 -5.611102 Vib (Bot) 1 0.878618D+00 -0.056200 -0.129405 Vib (V=0) 0.152672D+01 0.183760 0.423122 Vib (V=0) 1 0.151092D+01 0.179243 0.412722 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857774D+04 3.933373 9.056926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000163540 0.000002615 0.000074888 2 16 -0.000026042 0.000003221 0.000092251 3 8 -0.000137498 -0.000005837 -0.000167140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167140 RMS 0.000099127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215008 RMS 0.000165832 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 0.54103 R2 0.00991 0.54095 A1 0.05942 0.05941 0.07075 ITU= 0 Eigenvalues --- 0.05647 0.53108 0.56518 Angle between quadratic step and forces= 30.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045001 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65407 -0.00018 0.00000 -0.00028 -0.00028 2.65379 R2 2.65413 -0.00022 0.00000 -0.00034 -0.00034 2.65379 A1 2.42889 -0.00007 0.00000 -0.00043 -0.00043 2.42846 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-7.621175D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 139.1651 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RPM6|ZDO|O2S1|LB3714|15-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,-3.5908508738,0.8776390813,-0.1349869687|S,-2.24 4131824,0.8915501986,0.2633753213|O,-1.4858285222,0.9328086901,1.44486 39674||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=7.937e-0 10|RMSF=9.913e-005|ZeroPoint=0.0056974|Thermal=0.0091029|Dipole=0.4653 457,-0.0216302,-0.6194087|DipoleDeriv=-0.9325768,-0.0073489,-0.2104461 ,-0.0014594,-0.4122188,-0.0048534,-0.0417922,-0.0048534,-0.5510315,1.5 810132,0.0116893,0.3347367,0.0116875,0.8248028,0.019619,0.3346871,0.01 9619,1.3859316,-0.6484386,-0.0043404,-0.1242918,-0.010228,-0.4125812,- 0.0147657,-0.2928926,-0.0147657,-0.8348986|Polar=31.9302772,0.5698016, 7.7119474,16.3169832,0.5147057,22.4332173|HyperPolar=107.2195775,0.057 4468,-1.3511217,0.1772502,1.6450606,-1.4940706,1.6181926,-44.083534,-3 .1068523,-85.5110238|PG=CS [SG(O2S1)]|NImag=0||0.48608100,0.00569756,0 .00013518,0.16315666,0.00226709,0.06497685,-0.46871138,-0.00477055,-0. 13661056,0.63653853,-0.00595577,-0.00010616,-0.00185587,0.01377336,0.0 0059256,-0.17055082,-0.00185587,-0.05318653,0.39441751,0.01420339,0.40 682843,-0.01736980,-0.00092702,-0.02654626,-0.16782701,-0.00781759,-0. 22386642,0.18519687,0.00025821,-0.00002901,-0.00041121,-0.00900281,-0. 00048645,-0.01234753,0.00874460,0.00051547,0.00739421,-0.00041121,-0.0 1179015,-0.25780688,-0.01234753,-0.35364213,0.25041254,0.01275874,0.36 543234||-0.00016354,-0.00000262,-0.00007489,0.00002604,-0.00000322,-0. 00009225,0.00013750,0.00000584,0.00016714|||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 15 12:50:26 2017.