Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\SO2 min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.79574 1.2287 -2.51849 O -3.54149 0.01835 -2.89818 O -1.43459 1.3428 -2.09633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 estimate D2E/DX2 ! ! R2 R(1,3) 1.4297 estimate D2E/DX2 ! ! A1 A(2,1,3) 128.6347 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 -2.795739 1.228700 -2.518492 2 8 0 -3.541495 0.018351 -2.898180 3 8 0 -1.434595 1.342800 -2.096332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.471482 0.000000 3 O 1.429668 2.614604 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 0.314471 0.000000 2 8 0 1.306412 -0.362690 0.000000 3 8 0 -1.306412 -0.266251 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.0210600 9.2422181 8.2852894 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 53.8487464963 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= 11 Cut=1.00D-07 Err=7.22D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.958503256202E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9873 ********************************************************************** 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 -- -1.18353 -1.09408 -0.75662 -0.55949 -0.55748 Alpha occ. eigenvalues -- -0.53808 -0.44241 -0.44074 -0.37254 Alpha virt. eigenvalues -- -0.03834 0.00675 0.07595 0.24954 0.26345 Alpha virt. eigenvalues -- 0.26737 0.27203 0.30608 Condensed to atoms (all electrons): 1 2 3 1 S 4.834709 0.000000 0.000000 2 O 0.000000 6.592686 0.000000 3 O 0.000000 0.000000 6.572605 Mulliken charges: 1 1 S 1.165291 2 O -0.592686 3 O -0.572605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.165291 2 O -0.592686 3 O -0.572605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1226 Y= 2.7706 Z= 0.0000 Tot= 2.7734 N-N= 5.384874649634D+01 E-N=-8.847872905263D+01 KE=-7.520517342724D+00 Symmetry A' KE=-6.449070886488D+00 Symmetry A" KE=-1.071446456236D+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 -0.008817095 -0.045001968 -0.008456895 2 8 0.024029084 0.043700899 0.012841853 3 8 -0.015211989 0.001301069 -0.004384958 ------------------------------------------------------------------- Cartesian Forces: Max 0.045001968 RMS 0.023755330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051437302 RMS 0.031305191 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 0.86953 R2 0.00000 1.05622 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.86953 1.05622 RFO step: Lambda=-3.45425530D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02944177 RMS(Int)= 0.00030107 Iteration 2 RMS(Cart)= 0.00038118 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.01D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78070 -0.05144 0.00000 -0.05892 -0.05892 2.72178 R2 2.70168 -0.01567 0.00000 -0.01479 -0.01479 2.68689 A1 2.24510 0.00697 0.00000 0.02750 0.02750 2.27260 Item Value Threshold Converged? Maximum Force 0.051437 0.000450 NO RMS Force 0.031305 0.000300 NO Maximum Displacement 0.035882 0.001800 NO RMS Displacement 0.029483 0.001200 NO Predicted change in Energy=-1.734808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.793237 1.209712 -2.520198 2 8 0 -3.536268 0.034039 -2.894587 3 8 0 -1.442324 1.346100 -2.098219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.440302 0.000000 3 O 1.421841 2.596210 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 0.301237 0.000000 2 8 0 1.297920 -0.323163 0.000000 3 8 0 -1.297920 -0.279311 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.1001412 9.3749850 8.4639694 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 54.0640736586 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:\Yr 3 TS Comp Lab\Exercise 3\SO2 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.000000 -0.008996 Ang= -1.03 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=2.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.985355954203E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 -0.002124485 -0.024996057 -0.003867357 2 8 0.011024577 0.022895864 0.006259767 3 8 -0.008900092 0.002100192 -0.002392410 ------------------------------------------------------------------- Cartesian Forces: Max 0.024996057 RMS 0.012554616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026003744 RMS 0.016546848 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.69D-03 DEPred=-1.73D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 5.0454D-01 2.0005D-01 Trust test= 1.55D+00 RLast= 6.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.51876 R2 -0.12393 1.01395 A1 0.11998 0.03586 0.23700 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18553 0.54088 1.04331 RFO step: Lambda=-2.70872998D-04 EMin= 1.85527419D-01 Quartic linear search produced a step of 1.07131. Iteration 1 RMS(Cart)= 0.04639887 RMS(Int)= 0.00126999 Iteration 2 RMS(Cart)= 0.00146870 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72178 -0.02600 -0.06312 -0.00082 -0.06394 2.65784 R2 2.68689 -0.00896 -0.01585 -0.00239 -0.01823 2.66866 A1 2.27260 0.00805 0.02946 0.03422 0.06368 2.33628 Item Value Threshold Converged? Maximum Force 0.026004 0.000450 NO RMS Force 0.016547 0.000300 NO Maximum Displacement 0.061899 0.001800 NO RMS Displacement 0.046160 0.001200 NO Predicted change in Energy=-1.303991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.782654 1.176957 -2.521265 2 8 0 -3.541293 0.052711 -2.893677 3 8 0 -1.447882 1.360184 -2.098062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.406468 0.000000 3 O 1.412194 2.593233 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 0.276137 0.000000 2 8 0 1.296596 -0.268831 0.000000 3 8 0 -1.296596 -0.283443 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 103.6242792 9.3968196 8.6155476 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 54.2740821102 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:\Yr 3 TS Comp Lab\Exercise 3\SO2 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000000 0.000000 -0.010250 Ang= -1.17 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= 6 Cut=1.00D-07 Err=4.24D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.998431348553E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.006401326 -0.000902502 0.001799331 2 8 -0.003704460 -0.001177958 -0.001261082 3 8 -0.002696865 0.002080460 -0.000538249 ------------------------------------------------------------------- Cartesian Forces: Max 0.006401326 RMS 0.002860092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006501698 RMS 0.004432622 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= -1.31D-03 DEPred=-1.30D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 5.0454D-01 2.7618D-01 Trust test= 1.00D+00 RLast= 9.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.67805 R2 -0.12735 1.00124 A1 0.18460 0.05633 0.22583 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14905 0.71061 1.04546 RFO step: Lambda=-1.85311497D-04 EMin= 1.49053283D-01 Quartic linear search produced a step of 0.11426. Iteration 1 RMS(Cart)= 0.02313192 RMS(Int)= 0.00031583 Iteration 2 RMS(Cart)= 0.00031769 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 0.00327 -0.00731 0.00207 -0.00524 2.65260 R2 2.66866 -0.00244 -0.00208 -0.00291 -0.00499 2.66367 A1 2.33628 0.00650 0.00728 0.02667 0.03395 2.37022 Item Value Threshold Converged? Maximum Force 0.006502 0.000450 NO RMS Force 0.004433 0.000300 NO Maximum Displacement 0.024904 0.001800 NO RMS Displacement 0.023017 0.001200 NO Predicted change in Energy=-1.095469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.774711 1.163778 -2.520591 2 8 0 -3.550669 0.055953 -2.896065 3 8 0 -1.446449 1.370120 -2.096348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403697 0.000000 3 O 1.409553 2.606592 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 0.264586 0.000000 2 8 0 1.303273 -0.256803 0.000000 3 8 0 -1.303273 -0.272369 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 112.8703008 9.3007473 8.5926917 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 54.2725276662 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:\Yr 3 TS Comp Lab\Exercise 3\SO2 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000155 Ang= -0.02 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=2.80D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100012726791 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.005413573 0.001071803 0.001758919 2 8 -0.003450959 -0.002300963 -0.001330387 3 8 -0.001962614 0.001229160 -0.000428533 ------------------------------------------------------------------- Cartesian Forces: Max 0.005413573 RMS 0.002540104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004079502 RMS 0.003477523 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-04 DEPred=-1.10D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 5.0454D-01 1.0412D-01 Trust test= 1.55D+00 RLast= 3.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.70463 R2 -0.08471 0.97703 A1 0.07248 0.11165 0.09982 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07493 0.69663 1.00992 RFO step: Lambda=-4.00262208D-05 EMin= 7.49263291D-02 Quartic linear search produced a step of 1.59875. Iteration 1 RMS(Cart)= 0.03889774 RMS(Int)= 0.00086947 Iteration 2 RMS(Cart)= 0.00085488 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65260 0.00408 -0.00837 0.00720 -0.00117 2.65144 R2 2.66367 -0.00180 -0.00798 -0.00051 -0.00848 2.65519 A1 2.37022 0.00405 0.05427 0.00224 0.05650 2.42673 Item Value Threshold Converged? Maximum Force 0.004080 0.000450 NO RMS Force 0.003478 0.000300 NO Maximum Displacement 0.039558 0.001800 NO RMS Displacement 0.038591 0.001200 NO Predicted change in Energy=-1.034977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.760558 1.142845 -2.519061 2 8 0 -3.567336 0.060145 -2.900512 3 8 0 -1.443934 1.386862 -2.093431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403081 0.000000 3 O 1.405064 2.630664 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 0.245622 0.000000 2 8 0 1.315329 -0.242788 0.000000 3 8 0 -1.315329 -0.248457 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.9670907 9.1313348 8.5361727 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 54.2481560546 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:\Yr 3 TS Comp Lab\Exercise 3\SO2 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001774 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=4.74D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135569369 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 0.001440253 0.001054311 0.000567388 2 8 -0.000837504 -0.001011498 -0.000381442 3 8 -0.000602749 -0.000042812 -0.000185946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440253 RMS 0.000801220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365802 RMS 0.000874267 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= -1.23D-04 DEPred=-1.03D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 5.0454D-01 1.7145D-01 Trust test= 1.19D+00 RLast= 5.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.57215 R2 -0.07717 0.97172 A1 0.04824 0.12359 0.08803 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06432 0.56739 1.00019 RFO step: Lambda=-2.74989826D-06 EMin= 6.43153979D-02 Quartic linear search produced a step of 0.06911. Iteration 1 RMS(Cart)= 0.00199483 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.69D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65144 0.00137 -0.00008 0.00216 0.00208 2.65352 R2 2.65519 -0.00063 -0.00059 -0.00020 -0.00078 2.65440 A1 2.42673 0.00018 0.00391 -0.00158 0.00233 2.42905 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.002123 0.001800 NO RMS Displacement 0.001995 0.001200 NO Predicted change in Energy=-1.844708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.759655 1.142301 -2.518861 2 8 0 -3.568460 0.059884 -2.900882 3 8 0 -1.443714 1.387666 -2.093261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404184 0.000000 3 O 1.404650 2.632452 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 0.244916 0.000000 2 8 0 1.316226 -0.244247 0.000000 3 8 0 -1.316226 -0.245585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.7226095 9.1189395 8.5285238 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 54.2412695333 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:\Yr 3 TS Comp Lab\Exercise 3\SO2 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000770 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=1.82D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137624094 A.U. after 11 cycles NFock= 10 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 16 0.000378632 0.000181358 0.000136776 2 8 -0.000041289 -0.000094403 -0.000024563 3 8 -0.000337343 -0.000086955 -0.000112213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378632 RMS 0.000194403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365227 RMS 0.000222117 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= -2.05D-06 DEPred=-1.84D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-03 DXNew= 5.0454D-01 9.6633D-03 Trust test= 1.11D+00 RLast= 3.22D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.55261 R2 0.04780 0.89092 A1 0.06362 0.14328 0.09564 ITU= 1 1 1 1 Eigenvalues --- 0.06449 0.54960 0.92508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.62235516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10407 -0.10407 Iteration 1 RMS(Cart)= 0.00025222 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.55D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65352 0.00010 0.00022 0.00003 0.00025 2.65377 R2 2.65440 -0.00037 -0.00008 -0.00030 -0.00038 2.65402 A1 2.42905 -0.00006 0.00024 -0.00049 -0.00025 2.42881 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000222 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-9.065546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4047 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 139.1746 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.759655 1.142301 -2.518861 2 8 0 -3.568460 0.059884 -2.900882 3 8 0 -1.443714 1.387666 -2.093261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404184 0.000000 3 O 1.404650 2.632452 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 0.244916 0.000000 2 8 0 1.316226 -0.244247 0.000000 3 8 0 -1.316226 -0.245585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.7226095 9.1189395 8.5285238 ********************************************************************** 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 -- -1.19666 -1.12962 -0.74433 -0.56850 -0.55392 Alpha occ. eigenvalues -- -0.54779 -0.44868 -0.44783 -0.36034 Alpha virt. eigenvalues -- -0.02180 0.00733 0.10701 0.30008 0.30764 Alpha virt. eigenvalues -- 0.31067 0.32314 0.34851 Condensed to atoms (all electrons): 1 2 3 1 S 4.870593 0.000000 0.000000 2 O 0.000000 6.564582 0.000000 3 O 0.000000 0.000000 6.564825 Mulliken charges: 1 1 S 1.129407 2 O -0.564582 3 O -0.564825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129407 2 O -0.564582 3 O -0.564825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 1.9692 Z= 0.0000 Tot= 1.9692 N-N= 5.424126953329D+01 E-N=-8.904241746025D+01 KE=-7.645062015159D+00 Symmetry A' KE=-6.539219334807D+00 Symmetry A" KE=-1.105842680352D+00 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RPM6|ZDO|O2S1|ST3515|24-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-2.7596554846,1.1423013184,-2.5188612755|O,-3.5684598 41,0.0598838544,-2.9008816402|O,-1.4437136444,1.3876662772,-2.09326108 43||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001376|RMSD=6.245e-009| RMSF=1.944e-004|Dipole=-0.4015308,0.6616654,-0.0346442|PG=CS [SG(O2S1) ]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:10:48 2018. 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: "H:\Yr 3 TS Comp Lab\Exercise 3\SO2 min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.7596554846,1.1423013184,-2.5188612755 O,0,-3.568459841,0.0598838544,-2.9008816402 O,0,-1.4437136444,1.3876662772,-2.0932610843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1746 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 -2.759655 1.142301 -2.518861 2 8 0 -3.568460 0.059884 -2.900882 3 8 0 -1.443714 1.387666 -2.093261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404184 0.000000 3 O 1.404650 2.632452 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 0.244916 0.000000 2 8 0 1.316226 -0.244247 0.000000 3 8 0 -1.316226 -0.245585 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.7226095 9.1189395 8.5285238 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 54.2412695333 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:\Yr 3 TS Comp Lab\Exercise 3\SO2 min.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) = -0.100137624094 A.U. after 2 cycles NFock= 1 Conv=0.80D-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=3.57D-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=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.27D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-06 Max=7.65D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.34D-07 Max=1.57D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.82D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.31D-09 Max=2.64D-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 -- -1.19666 -1.12962 -0.74433 -0.56850 -0.55392 Alpha occ. eigenvalues -- -0.54779 -0.44868 -0.44783 -0.36034 Alpha virt. eigenvalues -- -0.02180 0.00733 0.10701 0.30008 0.30764 Alpha virt. eigenvalues -- 0.31067 0.32314 0.34851 Condensed to atoms (all electrons): 1 2 3 1 S 4.870593 0.000000 0.000000 2 O 0.000000 6.564582 0.000000 3 O 0.000000 0.000000 6.564825 Mulliken charges: 1 1 S 1.129407 2 O -0.564582 3 O -0.564825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129407 2 O -0.564582 3 O -0.564825 APT charges: 1 1 S 1.263819 2 O -0.631716 3 O -0.632102 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263819 2 O -0.631716 3 O -0.632102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 1.9692 Z= 0.0000 Tot= 1.9692 N-N= 5.424126953329D+01 E-N=-8.904241745681D+01 KE=-7.645062015462D+00 Symmetry A' KE=-6.539219334351D+00 Symmetry A" KE=-1.105842681111D+00 Exact polarizability: 44.187 0.023 10.187 0.000 0.000 7.694 Approx polarizability: 50.705 0.026 8.648 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 --- -10.9931 -0.0013 -0.0008 0.0018 9.2691 17.0764 Low frequencies --- 224.4718 992.4049 1284.0795 Diagonal vibrational polarizability: 3.4267165 34.1301473 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 -- 224.4699 992.4049 1284.0795 Red. masses -- 20.3600 16.5842 20.8742 Frc consts -- 0.6044 9.6233 20.2789 IR Inten -- 63.0878 15.9354 209.9547 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 -- 13.70107 197.91130 211.61238 X 1.00000 -0.00055 0.00000 Y 0.00055 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.32168 0.43764 0.40930 Rotational constants (GHZ): 131.72261 9.11894 8.52852 Zero-point vibrational energy 14959.0 (Joules/Mol) 3.57529 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.96 1427.85 1847.50 (Kelvin) Zero-point correction= 0.005698 (Hartree/Particle) Thermal correction to Energy= 0.009103 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 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 61.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.978 Vibrational 3.935 2.345 2.048 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630737D+09 8.799848 20.262400 Total V=0 0.263362D+12 11.420554 26.296797 Vib (Bot) 0.365832D-02 -2.436718 -5.610752 Vib (Bot) 1 0.879539D+00 -0.055745 -0.128358 Vib (V=0) 0.152752D+01 0.183987 0.423645 Vib (V=0) 1 0.151173D+01 0.179473 0.413252 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857491D+04 3.933230 9.056596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000378633 0.000181359 0.000136776 2 8 -0.000041290 -0.000094403 -0.000024563 3 8 -0.000337344 -0.000086956 -0.000112213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378633 RMS 0.000194404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000365228 RMS 0.000222118 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 0.54161 R2 0.00991 0.54065 A1 0.05946 0.05939 0.07072 ITU= 0 Eigenvalues --- 0.05644 0.53121 0.56532 Angle between quadratic step and forces= 33.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052901 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.26D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65352 0.00010 0.00000 0.00027 0.00027 2.65379 R2 2.65440 -0.00037 0.00000 -0.00061 -0.00061 2.65379 A1 2.42905 -0.00006 0.00000 -0.00060 -0.00060 2.42846 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000222 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-1.448951D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4047 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 139.1746 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RPM6|ZDO|O2S1|ST3515|24-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-2.7596554846,1.1423013184,-2.5188612755|O,-3.56 8459841,0.0598838544,-2.9008816402|O,-1.4437136444,1.3876662772,-2.093 2610843||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001376|RMSD=7.988e -010|RMSF=1.944e-004|ZeroPoint=0.0056976|Thermal=0.0091034|Dipole=-0.4 015308,0.6616654,-0.0346442|DipoleDeriv=1.5645142,0.2726227,0.2568807, 0.2732646,1.3073697,0.1442772,0.2569636,0.1440851,0.9195732,-0.6584494 ,-0.119481,-0.0892384,-0.2801598,-0.7810657,-0.1315795,-0.1100108,-0.0 834862,-0.4556331,-0.9060647,-0.1531421,-0.1676431,0.0068952,-0.526304 1,-0.012698,-0.1469537,-0.0605994,-0.4639376|Polar=32.1397396,13.75246 69,18.7945998,9.0949664,5.5514278,11.1335636|HyperPolar=-93.1331882,15 .4866822,45.2222561,67.9853097,-26.5443972,10.8901174,22.8026347,-5.44 60788,4.3466832,-0.8756051|PG=CS [SG(O2S1)]|NImag=0||0.63729803,0.3310 5027,0.31873734,0.23353487,0.14028748,0.08808710,-0.18810358,-0.216734 36,-0.08434007,0.20533453,-0.24903137,-0.29452342,-0.11262241,0.240849 97,0.30415234,-0.08851540,-0.10295547,-0.03974097,0.09261109,0.1114166 6,0.04207439,-0.44919443,-0.11431571,-0.14919475,-0.01723091,0.0081813 0,-0.00409569,0.46642526,-0.08201870,-0.02421408,-0.02766503,-0.024115 77,-0.00962889,-0.00846123,0.10613438,0.03384312,-0.14501942,-0.037331 97,-0.04834616,-0.00827103,0.00120573,-0.00233341,0.15329041,0.0361262 5,0.05067958||-0.00037863,-0.00018136,-0.00013678,0.00004129,0.0000944 0,0.00002456,0.00033734,0.00008696,0.00011221|||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) 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 Wed Jan 24 13:10:51 2018.