Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8848. 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 01-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -2.10612 0.09843 0.02757 O -3.57572 0.09843 0.02757 O -0.87263 -0.14333 -0.34298 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(1,3) 1.3104 estimate D2E/DX2 ! ! A1 A(2,1,3) 160.2674 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 -2.106119 0.098425 0.027571 2 8 0 -3.575719 0.098425 0.027571 3 8 0 -0.872633 -0.143331 -0.342983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.469600 0.000000 3 O 1.310436 2.739056 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 16 0 0.000000 0.125376 0.000000 2 8 0 1.296530 -0.566531 0.000000 3 8 0 -1.296530 0.315779 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 561.8374957 8.4080923 8.2841176 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 54.2040187341 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=3.05D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.858695847365E-01 A.U. after 16 cycles NFock= 15 Conv=0.16D-08 -V/T= 0.9888 ********************************************************************** 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 -- -1.23174 -1.09431 -0.73612 -0.57719 -0.57371 Alpha occ. eigenvalues -- -0.53318 -0.43554 -0.43553 -0.35076 Alpha virt. eigenvalues -- -0.01175 -0.00485 0.14059 0.34884 0.34959 Alpha virt. eigenvalues -- 0.35116 0.37608 0.38396 Condensed to atoms (all electrons): 1 2 3 1 S 4.933329 0.000000 0.000000 2 O 0.000000 6.580204 0.000000 3 O 0.000000 0.000000 6.486467 Mulliken charges: 1 1 S 1.066671 2 O -0.580204 3 O -0.486467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.066671 2 O -0.580204 3 O -0.486467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5974 Y= 1.0390 Z= 0.0000 Tot= 1.1985 N-N= 5.420401873414D+01 E-N=-8.894625480261D+01 KE=-7.697308589519D+00 Symmetry A' KE=-6.573721357068D+00 Symmetry A" KE=-1.123587232451D+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 -0.155307203 0.019054473 0.029205946 2 8 0.072585814 -0.001296686 -0.001987509 3 8 0.082721388 -0.017757787 -0.027218437 ------------------------------------------------------------------- Cartesian Forces: Max 0.155307203 RMS 0.065412987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088836522 RMS 0.066342701 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 1.99483 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.87694 1.99483 RFO step: Lambda=-1.00434190D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03861817 RMS(Int)= 0.00023674 Iteration 2 RMS(Cart)= 0.00021360 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.07259 0.00000 -0.08183 -0.08183 2.69531 R2 2.47637 0.08884 0.00000 0.04431 0.04431 2.52068 A1 2.79719 -0.00659 0.00000 -0.02534 -0.02534 2.77185 Item Value Threshold Converged? Maximum Force 0.088837 0.000450 NO RMS Force 0.066343 0.000300 NO Maximum Displacement 0.043908 0.001800 NO RMS Displacement 0.038653 0.001200 NO Predicted change in Energy=-5.068420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.126343 0.106116 0.039358 2 8 0 -3.552484 0.094647 0.021780 3 8 0 -0.875644 -0.147243 -0.348980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.426295 0.000000 3 O 1.333884 2.713199 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 16 0 0.000000 0.128861 0.000000 2 8 0 1.333844 -0.376290 0.000000 3 8 0 -1.333844 0.118569 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 492.5085292 8.5790023 8.4321232 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 54.3289542235 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997477 0.000000 0.000000 -0.070986 Ang= -8.14 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= 12 Cut=1.00D-07 Err=2.29D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.938418496731E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9878 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 -0.092368136 0.013606817 0.020855994 2 8 0.036774288 -0.000938091 -0.001437869 3 8 0.055593849 -0.012668726 -0.019418125 ------------------------------------------------------------------- Cartesian Forces: Max 0.092368136 RMS 0.039630968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060186443 RMS 0.040864158 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= -7.97D-03 DEPred=-5.07D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 9.64D-02 DXNew= 5.0454D-01 2.8935D-01 Trust test= 1.57D+00 RLast= 9.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.66409 R2 0.39392 1.40432 A1 -0.04140 0.05285 0.24603 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23197 0.50697 1.57550 RFO step: Lambda=-4.88049972D-04 EMin= 2.31966432D-01 Quartic linear search produced a step of 1.23490. Iteration 1 RMS(Cart)= 0.05037085 RMS(Int)= 0.00067659 Iteration 2 RMS(Cart)= 0.00061109 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.69D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69531 -0.03675 -0.10106 0.01074 -0.09032 2.60499 R2 2.52068 0.06019 0.05472 0.01315 0.06787 2.58854 A1 2.77185 -0.00609 -0.03130 -0.01629 -0.04759 2.72426 Item Value Threshold Converged? Maximum Force 0.060186 0.000450 NO RMS Force 0.040864 0.000300 NO Maximum Displacement 0.046620 0.001800 NO RMS Displacement 0.050485 0.001200 NO Predicted change in Energy=-4.234972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.150521 0.119838 0.060391 2 8 0 -3.527814 0.088297 0.012047 3 8 0 -0.876136 -0.154615 -0.360279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.378502 0.000000 3 O 1.369798 2.688686 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 16 0 0.000000 0.142346 0.000000 2 8 0 1.344179 -0.163352 0.000000 3 8 0 -1.344179 -0.121339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 390.0457388 8.7414356 8.5498228 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 54.4238108533 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996620 0.000000 0.000000 -0.082155 Ang= -9.42 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= 12 Cut=1.00D-07 Err=3.58D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.980489958631E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9873 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007254375 0.006599406 0.010115309 2 8 -0.011445420 -0.001372326 -0.002103448 3 8 0.018699795 -0.005227079 -0.008011861 ------------------------------------------------------------------- Cartesian Forces: Max 0.018699795 RMS 0.009291559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020905045 RMS 0.014120567 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= -4.21D-03 DEPred=-4.23D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6776D-01 Trust test= 9.93D-01 RLast= 1.23D-01 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 A1 R1 0.87108 R2 0.40572 1.17467 A1 -0.05992 0.07979 0.24428 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21926 0.61388 1.45688 RFO step: Lambda=-5.05777784D-04 EMin= 2.19264462D-01 Quartic linear search produced a step of 0.08522. Iteration 1 RMS(Cart)= 0.01753323 RMS(Int)= 0.00019366 Iteration 2 RMS(Cart)= 0.00021520 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60499 0.01154 -0.00770 0.01069 0.00300 2.60799 R2 2.58854 0.02091 0.00578 0.01268 0.01846 2.60700 A1 2.72426 -0.00529 -0.00406 -0.02250 -0.02656 2.69771 Item Value Threshold Converged? Maximum Force 0.020905 0.000450 NO RMS Force 0.014121 0.000300 NO Maximum Displacement 0.020570 0.001800 NO RMS Displacement 0.017575 0.001200 NO Predicted change in Energy=-2.826356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.151121 0.126940 0.071276 2 8 0 -3.529079 0.085062 0.007088 3 8 0 -0.874271 -0.158482 -0.366206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.380088 0.000000 3 O 1.379566 2.691964 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 16 0 0.000000 0.151868 0.000000 2 8 0 1.345982 -0.153053 0.000000 3 8 0 -1.345982 -0.150682 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 342.5822869 8.7202052 8.5037479 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 54.3615456648 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000000 -0.007201 Ang= -0.83 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=2.35D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.985307127951E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 16 0.001026219 0.005114698 0.007839607 2 8 -0.010801478 -0.001579387 -0.002420822 3 8 0.009775259 -0.003535310 -0.005418785 ------------------------------------------------------------------- Cartesian Forces: Max 0.010801478 RMS 0.006246037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011497250 RMS 0.009790066 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= -4.82D-04 DEPred=-2.83D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 6.1849D-01 9.7446D-02 Trust test= 1.70D+00 RLast= 3.25D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 A1 R1 0.67875 R2 -0.03358 0.97822 A1 0.03085 0.32190 0.20184 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08300 0.68042 1.09539 RFO step: Lambda=-2.85352827D-04 EMin= 8.29951090D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05244561 RMS(Int)= 0.00182313 Iteration 2 RMS(Cart)= 0.00207759 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.46D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60799 0.01095 0.00599 0.01538 0.02138 2.62936 R2 2.60700 0.01150 0.03692 0.00110 0.03802 2.64502 A1 2.69771 -0.00596 -0.05312 -0.02927 -0.08238 2.61532 Item Value Threshold Converged? Maximum Force 0.011497 0.000450 NO RMS Force 0.009790 0.000300 NO Maximum Displacement 0.062440 0.001800 NO RMS Displacement 0.052992 0.001200 NO Predicted change in Energy=-7.051263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.147516 0.148497 0.104318 2 8 0 -3.532328 0.074604 -0.008941 3 8 0 -0.874626 -0.169581 -0.383219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.391399 0.000000 3 O 1.399684 2.695013 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 16 0 0.000000 0.181508 0.000000 2 8 0 1.347412 -0.165584 0.000000 3 8 0 -1.347412 -0.197432 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 239.8651755 8.7004426 8.3959045 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 54.2030137952 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 -0.006162 Ang= -0.71 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=7.70D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.993351774021E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9870 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008717933 0.001753880 0.002688278 2 8 -0.002604061 -0.001644127 -0.002520053 3 8 -0.006113872 -0.000109753 -0.000168225 ------------------------------------------------------------------- Cartesian Forces: Max 0.008717933 RMS 0.003937851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007208718 RMS 0.005485621 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= -8.04D-04 DEPred=-7.05D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 6.1849D-01 2.7965D-01 Trust test= 1.14D+00 RLast= 9.32D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 A1 R1 0.57128 R2 0.11685 1.24100 A1 0.10430 0.39696 0.19511 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.05396 0.55371 1.39972 RFO step: Lambda=-3.37574970D-04 EMin= 5.39554086D-02 Quartic linear search produced a step of 0.62859. Iteration 1 RMS(Cart)= 0.06170893 RMS(Int)= 0.00254457 Iteration 2 RMS(Cart)= 0.00281315 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.37D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62936 0.00288 0.01344 0.00429 0.01773 2.64709 R2 2.64502 -0.00548 0.02390 0.00125 0.02514 2.67016 A1 2.61532 -0.00721 -0.05179 -0.04581 -0.09760 2.51772 Item Value Threshold Converged? Maximum Force 0.007209 0.000450 NO RMS Force 0.005486 0.000300 NO Maximum Displacement 0.071929 0.001800 NO RMS Displacement 0.062689 0.001200 NO Predicted change in Energy=-3.081732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.141285 0.173330 0.142381 2 8 0 -3.527029 0.061478 -0.029060 3 8 0 -0.886157 -0.181288 -0.401163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.400782 0.000000 3 O 1.412990 2.677985 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 16 0 0.000000 0.215908 0.000000 2 8 0 1.338845 -0.196021 0.000000 3 8 0 -1.338845 -0.235795 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 169.5356597 8.8113763 8.3760433 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 54.1276232932 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001454 Ang= -0.17 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=9.24D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.997546493060E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 0.011150230 -0.001306791 -0.002002998 2 8 0.001970747 -0.001057344 -0.001620655 3 8 -0.013120977 0.002364135 0.003623653 ------------------------------------------------------------------- Cartesian Forces: Max 0.013120977 RMS 0.006042035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013642338 RMS 0.008619293 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.19D-04 DEPred=-3.08D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 6.1849D-01 3.0701D-01 Trust test= 1.36D+00 RLast= 1.02D-01 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 A1 R1 0.62446 R2 0.30847 1.70784 A1 0.14628 0.41235 0.14693 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03596 0.54512 1.89815 RFO step: Lambda=-1.83199482D-04 EMin= 3.59618695D-02 Quartic linear search produced a step of 0.36982. Iteration 1 RMS(Cart)= 0.03821056 RMS(Int)= 0.00090946 Iteration 2 RMS(Cart)= 0.00094759 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.35D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64709 -0.00167 0.00656 0.00207 0.00863 2.65573 R2 2.67016 -0.01364 0.00930 -0.00490 0.00440 2.67456 A1 2.51772 -0.00583 -0.03609 -0.02190 -0.05799 2.45973 Item Value Threshold Converged? Maximum Force 0.013642 0.000450 NO RMS Force 0.008619 0.000300 NO Maximum Displacement 0.041219 0.001800 NO RMS Displacement 0.038572 0.001200 NO Predicted change in Energy=-1.435172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.136185 0.187560 0.164193 2 8 0 -3.519912 0.053376 -0.041479 3 8 0 -0.898373 -0.187416 -0.410556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405350 0.000000 3 O 1.415317 2.658320 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 16 0 0.000000 0.235796 0.000000 2 8 0 1.329077 -0.220892 0.000000 3 8 0 -1.329077 -0.250700 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.1286472 8.9422537 8.4129400 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 54.1335015176 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001721 Ang= 0.20 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=5.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999469136189E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.008566810 -0.002392050 -0.003666440 2 8 0.003236742 -0.000393215 -0.000602705 3 8 -0.011803552 0.002785265 0.004269144 ------------------------------------------------------------------- Cartesian Forces: Max 0.011803552 RMS 0.005465614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012794782 RMS 0.007842778 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.92D-04 DEPred=-1.44D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 6.1849D-01 1.7639D-01 Trust test= 1.34D+00 RLast= 5.88D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 A1 R1 0.64757 R2 0.27868 1.18326 A1 0.09348 0.14583 0.06715 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.04228 0.53054 1.32515 RFO step: Lambda=-1.30221615D-04 EMin= 4.22773793D-02 Quartic linear search produced a step of 0.60656. Iteration 1 RMS(Cart)= 0.02360217 RMS(Int)= 0.00029435 Iteration 2 RMS(Cart)= 0.00027574 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65573 -0.00306 0.00524 -0.00207 0.00317 2.65890 R2 2.67456 -0.01279 0.00267 -0.01020 -0.00754 2.66703 A1 2.45973 -0.00338 -0.03518 0.00235 -0.03283 2.42690 Item Value Threshold Converged? Maximum Force 0.012795 0.000450 NO RMS Force 0.007843 0.000300 NO Maximum Displacement 0.021719 0.001800 NO RMS Displacement 0.023698 0.001200 NO Predicted change in Energy=-1.050742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.131948 0.195059 0.175687 2 8 0 -3.513213 0.048614 -0.048778 3 8 0 -0.909309 -0.190153 -0.414750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.407027 0.000000 3 O 1.411329 2.640315 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 16 0 0.000000 0.246461 0.000000 2 8 0 1.320143 -0.240311 0.000000 3 8 0 -1.320143 -0.252611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.0800060 9.0646942 8.4741673 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 54.1801916688 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003074 Ang= 0.35 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=3.10D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100084686774 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.003464639 -0.001840554 -0.002821129 2 8 0.002804310 0.000094526 0.000144886 3 8 -0.006268949 0.001746028 0.002676243 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268949 RMS 0.002995456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007026996 RMS 0.004399942 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -1.38D-04 DEPred=-1.05D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 6.1849D-01 1.0150D-01 Trust test= 1.31D+00 RLast= 3.38D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 A1 R1 0.61370 R2 0.10069 0.59983 A1 0.04451 0.04771 0.06691 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06032 0.50589 0.71424 RFO step: Lambda=-4.51923431D-05 EMin= 6.03179749D-02 Quartic linear search produced a step of 0.58164. Iteration 1 RMS(Cart)= 0.00660202 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65890 -0.00279 0.00184 -0.00440 -0.00255 2.65634 R2 2.66703 -0.00703 -0.00438 -0.00663 -0.01101 2.65602 A1 2.42690 -0.00097 -0.01909 0.01632 -0.00278 2.42412 Item Value Threshold Converged? Maximum Force 0.007027 0.000450 NO RMS Force 0.004400 0.000300 NO Maximum Displacement 0.008930 0.001800 NO RMS Displacement 0.006601 0.001200 NO Predicted change in Energy=-4.395206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.130385 0.195128 0.175793 2 8 0 -3.510051 0.048060 -0.049627 3 8 0 -0.914035 -0.189668 -0.414007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405675 0.000000 3 O 1.405503 2.632221 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 16 0 0.000000 0.246746 0.000000 2 8 0 1.316111 -0.246990 0.000000 3 8 0 -1.316111 -0.246501 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 129.7768462 9.1205373 8.5216477 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 54.2305456087 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002264 Ang= 0.26 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= 9 Cut=1.00D-07 Err=4.67D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135175550 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 -0.000284455 -0.000394980 -0.000605409 2 8 0.001119420 0.000124719 0.000191165 3 8 -0.000834964 0.000270260 0.000414244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119420 RMS 0.000562776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142412 RMS 0.000865540 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -5.05D-05 DEPred=-4.40D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 6.1849D-01 3.4915D-02 Trust test= 1.15D+00 RLast= 1.16D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 A1 R1 0.56784 R2 0.00828 0.53211 A1 0.03670 0.06376 0.07151 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06040 0.53580 0.57528 RFO step: Lambda=-2.27022661D-06 EMin= 6.03978360D-02 Quartic linear search produced a step of 0.18131. Iteration 1 RMS(Cart)= 0.00242921 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.62D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65634 -0.00114 -0.00046 -0.00174 -0.00220 2.65414 R2 2.65602 -0.00097 -0.00200 -0.00018 -0.00218 2.65384 A1 2.42412 0.00003 -0.00050 0.00399 0.00348 2.42760 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.002806 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-2.371774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.130685 0.194159 0.174308 2 8 0 -3.509676 0.048524 -0.048915 3 8 0 -0.914109 -0.189163 -0.413234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404511 0.000000 3 O 1.404350 2.631765 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 16 0 0.000000 0.245397 0.000000 2 8 0 1.315883 -0.245628 0.000000 3 8 0 -1.315883 -0.245166 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2074194 9.1237000 8.5305179 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 54.2425184071 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.71D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137728999 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.000161049 -0.000022533 -0.000034537 2 8 0.000134806 0.000022001 0.000033723 3 8 0.000026243 0.000000531 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161049 RMS 0.000073122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139998 RMS 0.000084588 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -2.55D-06 DEPred=-2.37D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-03 DXNew= 6.1849D-01 1.3981D-02 Trust test= 1.08D+00 RLast= 4.66D-03 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 A1 R1 0.52493 R2 0.00457 0.56295 A1 0.04652 0.07017 0.07004 ITU= 1 1 1 1 Eigenvalues --- 0.05584 0.52674 0.57533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.58783918D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08972 -0.08972 Iteration 1 RMS(Cart)= 0.00053652 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65414 -0.00014 -0.00020 -0.00014 -0.00034 2.65380 R2 2.65384 0.00002 -0.00020 0.00014 -0.00006 2.65378 A1 2.42760 0.00004 0.00031 0.00050 0.00081 2.42841 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-3.805471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.0913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.130685 0.194159 0.174308 2 8 0 -3.509676 0.048524 -0.048915 3 8 0 -0.914109 -0.189163 -0.413234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404511 0.000000 3 O 1.404350 2.631765 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 16 0 0.000000 0.245397 0.000000 2 8 0 1.315883 -0.245628 0.000000 3 8 0 -1.315883 -0.245166 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2074194 9.1237000 8.5305179 ********************************************************************** 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 -- -1.19678 -1.12956 -0.74434 -0.56853 -0.55389 Alpha occ. eigenvalues -- -0.54782 -0.44871 -0.44785 -0.36038 Alpha virt. eigenvalues -- -0.02183 0.00741 0.10686 0.29992 0.30749 Alpha virt. eigenvalues -- 0.31054 0.32295 0.34841 Condensed to atoms (all electrons): 1 2 3 1 S 4.870294 0.000000 0.000000 2 O 0.000000 6.564895 0.000000 3 O 0.000000 0.000000 6.564811 Mulliken charges: 1 1 S 1.129706 2 O -0.564895 3 O -0.564811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129706 2 O -0.564895 3 O -0.564811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 1.9742 Z= 0.0000 Tot= 1.9742 N-N= 5.424251840707D+01 E-N=-8.904455352356D+01 KE=-7.645037147497D+00 Symmetry A' KE=-6.539208390172D+00 Symmetry A" KE=-1.105828757325D+00 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|O2S1|APS315|01-Mar-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|S,-2.1306854779,0.1941589521,0.1743075366|O,-3. 5096757537,0.0485243536,-0.048915443|O,-0.9141094384,-0.1891634057,-0. 4132338836||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=3.9 15e-009|RMSF=7.312e-005|Dipole=0.1287175,0.4185414,0.6415238|PG=CS [SG (O2S1)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 17:50:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.1306854779,0.1941589521,0.1743075366 O,0,-3.5096757537,0.0485243536,-0.048915443 O,0,-0.9141094384,-0.1891634057,-0.4132338836 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(1,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.0913 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 -2.130685 0.194159 0.174308 2 8 0 -3.509676 0.048524 -0.048915 3 8 0 -0.914109 -0.189163 -0.413234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404511 0.000000 3 O 1.404350 2.631765 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 16 0 0.000000 0.245397 0.000000 2 8 0 1.315883 -0.245628 0.000000 3 8 0 -1.315883 -0.245166 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2074194 9.1237000 8.5305179 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 54.2425184071 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: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Reagents\SO2_aps315.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) = -0.100137728999 A.U. after 2 cycles NFock= 1 Conv=0.36D-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=5.57D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.26D-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=3.54D-07 Max=1.14D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.06D-08 Max=2.75D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.34D-09 Max=2.65D-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 -- -1.19678 -1.12956 -0.74434 -0.56853 -0.55389 Alpha occ. eigenvalues -- -0.54782 -0.44871 -0.44785 -0.36038 Alpha virt. eigenvalues -- -0.02183 0.00741 0.10686 0.29992 0.30749 Alpha virt. eigenvalues -- 0.31054 0.32295 0.34841 Condensed to atoms (all electrons): 1 2 3 1 S 4.870294 0.000000 0.000000 2 O 0.000000 6.564895 0.000000 3 O 0.000000 0.000000 6.564811 Mulliken charges: 1 1 S 1.129706 2 O -0.564895 3 O -0.564811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129706 2 O -0.564895 3 O -0.564811 APT charges: 1 1 S 1.264141 2 O -0.632137 3 O -0.632003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.264141 2 O -0.632137 3 O -0.632003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 1.9742 Z= 0.0000 Tot= 1.9742 N-N= 5.424251840707D+01 E-N=-8.904455352430D+01 KE=-7.645037147615D+00 Symmetry A' KE=-6.539208389949D+00 Symmetry A" KE=-1.105828757666D+00 Exact polarizability: 44.166 -0.008 10.203 0.000 0.000 7.694 Approx polarizability: 50.666 -0.009 8.661 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 --- -2.6156 -0.0012 -0.0010 0.0060 6.2315 12.6547 Low frequencies --- 224.9202 992.7201 1284.0256 Diagonal vibrational polarizability: 3.4236305 34.0433851 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 -- 224.9200 992.7201 1284.0256 Red. masses -- 20.3561 16.5869 20.8724 Frc consts -- 0.6067 9.6309 20.2754 IR Inten -- 63.1747 16.0088 209.7494 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 2 8 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 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 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 -- 13.75487 197.80804 211.56291 X 1.00000 0.00019 0.00000 Y -0.00019 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.29696 0.43787 0.40940 Rotational constants (GHZ): 131.20742 9.12370 8.53052 Zero-point vibrational energy 14963.3 (Joules/Mol) 3.57631 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.61 1428.30 1847.42 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.019130 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.119268 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.306 61.412 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.981 Vibrational 3.936 2.344 2.045 Vibration 1 0.650 1.803 1.919 Q Log10(Q) Ln(Q) Total Bot 0.629945D+09 8.799303 20.261143 Total V=0 0.263483D+12 11.420753 26.297256 Vib (Bot) 0.364795D-02 -2.437951 -5.613590 Vib (Bot) 1 0.877609D+00 -0.056699 -0.130554 Vib (V=0) 0.152581D+01 0.183500 0.422524 Vib (V=0) 1 0.151005D+01 0.178991 0.412142 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858848D+04 3.933916 9.058177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000161049 -0.000022533 -0.000034537 2 8 0.000134807 0.000022001 0.000033722 3 8 0.000026242 0.000000532 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161049 RMS 0.000073122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139998 RMS 0.000084588 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 0.54109 R2 0.00995 0.54142 A1 0.05948 0.05950 0.07110 ITU= 0 Eigenvalues --- 0.05679 0.53130 0.56552 Angle between quadratic step and forces= 53.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056489 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.10D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65414 -0.00014 0.00000 -0.00035 -0.00035 2.65379 R2 2.65384 0.00002 0.00000 -0.00005 -0.00005 2.65379 A1 2.42760 0.00004 0.00000 0.00085 0.00085 2.42846 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-3.990988D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.0913 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|O2S1|APS315|01-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-2.1306854779,0.1941589521,0.1743075366|O,-3.509 6757537,0.0485243536,-0.048915443|O,-0.9141094384,-0.1891634057,-0.413 2338836||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=3.626e -010|RMSF=7.312e-005|ZeroPoint=0.0056992|Thermal=0.0091043|Dipole=0.12 87175,0.4185414,0.6415238|DipoleDeriv=1.8126116,-0.0618137,-0.0947457, -0.0619414,0.9233684,0.1511637,-0.0949413,0.1511637,1.0564444,-0.95467 49,0.0006405,0.0009817,-0.0916149,-0.4473162,-0.0535067,-0.1404237,-0. 0535067,-0.4944204,-0.857937,0.0611734,0.0937642,0.1535563,-0.4760503, -0.0976583,0.235365,-0.0976583,-0.5620232|Polar=43.2385719,-3.0242117, 8.7199322,-4.6353926,1.5724121,10.1041942|HyperPolar=43.7595949,44.966 2549,-8.1025095,1.0496612,68.9225053,-11.8686084,5.1948253,-18.5509563 ,9.5408551,11.0379011|PG=CS [SG(O2S1)]|NImag=0||0.91035789,-0.07323593 ,0.04002256,-0.11225314,0.06123387,0.09392937,-0.50621800,-0.03519338, -0.05394303,0.53031770,-0.05375689,-0.00475344,-0.00718344,0.04268751, 0.00628542,-0.08239644,-0.00718344,-0.01107734,0.06542974,0.00954388,0 .01468731,-0.40413974,0.10842926,0.16619611,-0.02409979,0.01106938,0.0 1696671,0.42823947,0.12699278,-0.03526923,-0.05405054,-0.00749417,-0.0 0153191,-0.00236038,-0.11949857,0.03680120,0.19464953,-0.05405054,-0.0 8285225,-0.01148676,-0.00236038,-0.00360986,-0.18316270,0.05641096,0.0 8646219||0.00016105,0.00002253,0.00003454,-0.00013481,-0.00002200,-0.0 0003372,-0.00002624,-0.00000053,-0.00000081|||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 01 17:50:58 2018.