Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5372. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3 \Sulfur Dioxide.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 2.07885 -0.28663 0.32233 O 1.76061 1.12992 0.33157 O 1.84271 -1.32588 1.2599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4519 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4194 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.3499 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 2.078855 -0.286633 0.322328 2 8 0 1.760612 1.129922 0.331574 3 8 0 1.842709 -1.325879 1.259895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.451893 0.000000 3 O 1.419447 2.626686 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 0.290061 0.000000 2 8 0 1.312729 -0.330209 0.000000 3 8 0 -1.312729 -0.249913 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 94.0086309 9.1580953 8.3451325 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 53.9603989861 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=6.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.980785110124E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9870 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855063. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 9 RMS=4.77D-02 Max=2.40D-01 NDo= 9 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=2.23D-02 Max=1.49D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 9 RMS=3.13D-03 Max=1.22D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 9 RMS=5.03D-04 Max=1.83D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 9 RMS=1.44D-04 Max=6.72D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 9 RMS=3.52D-05 Max=1.30D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 9 RMS=6.84D-06 Max=2.30D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 9 RMS=1.43D-06 Max=5.20D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 6 RMS=2.89D-07 Max=1.17D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=4.01D-08 Max=1.61D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=5.40D-09 Max=1.65D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.18727 -1.10595 -0.75281 -0.56095 -0.55619 Alpha occ. eigenvalues -- -0.54291 -0.44454 -0.44324 -0.36844 Alpha virt. eigenvalues -- -0.03305 0.00626 0.08659 0.26599 0.27802 Alpha virt. eigenvalues -- 0.28147 0.28903 0.32010 Condensed to atoms (all electrons): 1 2 3 1 S 4.845926 0.000000 0.000000 2 O 0.000000 6.585061 0.000000 3 O 0.000000 0.000000 6.569014 Mulliken charges: 1 1 S 1.154074 2 O -0.585061 3 O -0.569014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.154074 2 O -0.585061 3 O -0.569014 APT charges: 1 1 S 1.154074 2 O -0.585061 3 O -0.569014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.154074 2 O -0.585061 3 O -0.569014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0986 Y= 2.4824 Z= 0.0000 Tot= 2.4843 N-N= 5.396039898607D+01 E-N=-8.863293101669D+01 KE=-7.559417594793D+00 Symmetry A' KE=-6.477313192396D+00 Symmetry A" KE=-1.082104402397D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.054 -1.621 10.287 0.000 0.000 6.379 Calling FoFJK, ICntrl= 100147 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 -0.010948881 0.031426927 0.008024420 2 8 0.008902709 -0.037313872 -0.001288762 3 8 0.002046173 0.005886945 -0.006735658 ------------------------------------------------------------------- Cartesian Forces: Max 0.037313872 RMS 0.017414481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038365298 RMS 0.022838899 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 -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.45741 R2 0.01114 0.52042 A1 0.05475 0.05851 0.09843 ITU= 0 Eigenvalues --- 0.08302 0.45998 0.53326 RFO step: Lambda=-4.14506594D-03 EMin= 8.30186160D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06966280 RMS(Int)= 0.00288638 Iteration 2 RMS(Cart)= 0.00328491 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74368 -0.03837 0.00000 -0.09389 -0.09389 2.64979 R2 2.68237 -0.00910 0.00000 -0.02607 -0.02607 2.65630 A1 2.30994 0.00319 0.00000 0.09604 0.09604 2.40598 Item Value Threshold Converged? Maximum Force 0.038365 0.000450 NO RMS Force 0.022839 0.000300 NO Maximum Displacement 0.069899 0.001800 NO RMS Displacement 0.069170 0.001200 NO Predicted change in Energy=-2.111326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.054599 -0.260162 0.359317 2 8 0 1.773991 1.112878 0.312260 3 8 0 1.853586 -1.335307 1.242220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.402211 0.000000 3 O 1.405653 2.620071 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 0.252406 0.000000 2 8 0 1.310027 -0.247619 0.000000 3 8 0 -1.310027 -0.257193 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 124.0233801 9.2053143 8.5692816 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 54.2708525306 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Sulfur Dioxide.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.000000 0.000000 -0.015771 Ang= -1.81 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=5.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100111402355 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.000117560 -0.003041298 0.001117693 2 8 -0.000414123 0.003468970 -0.000711758 3 8 0.000296563 -0.000427672 -0.000405934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468970 RMS 0.001621386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503564 RMS 0.002261520 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= -2.03D-03 DEPred=-2.11D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1044D-01 Trust test= 9.63D-01 RLast= 1.37D-01 DXMaxT set to 4.10D-01 The second derivative matrix: R1 R2 A1 R1 0.50990 R2 0.01595 0.51990 A1 0.06684 0.06164 0.09700 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07869 0.49866 0.54944 RFO step: Lambda=-4.05050351D-05 EMin= 7.86931272D-02 Quartic linear search produced a step of -0.03552. Iteration 1 RMS(Cart)= 0.01215478 RMS(Int)= 0.00007486 Iteration 2 RMS(Cart)= 0.00006763 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64979 0.00350 0.00333 0.00134 0.00468 2.65447 R2 2.65630 0.00003 0.00093 -0.00300 -0.00208 2.65422 A1 2.40598 0.00175 -0.00341 0.02001 0.01660 2.42258 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.011903 0.001800 NO RMS Displacement 0.012136 0.001200 NO Predicted change in Energy=-2.242708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.051250 -0.259182 0.365616 2 8 0 1.775410 1.116931 0.307601 3 8 0 1.855516 -1.340339 1.240580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404686 0.000000 3 O 1.404554 2.629647 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 0.247081 0.000000 2 8 0 1.314823 -0.247268 0.000000 3 8 0 -1.314823 -0.246895 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 129.4242336 9.1384070 8.5357158 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 54.2449666075 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Sulfur Dioxide.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001770 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=1.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136746383 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000108697 0.000180857 0.000138051 2 8 0.000062745 -0.000015784 -0.000119144 3 8 0.000045952 -0.000165073 -0.000018907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180857 RMS 0.000111396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354736 RMS 0.000214644 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.53D-05 DEPred=-2.24D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 6.9027D-01 5.2102D-02 Trust test= 1.13D+00 RLast= 1.74D-02 DXMaxT set to 4.10D-01 The second derivative matrix: R1 R2 A1 R1 0.55609 R2 0.00790 0.52072 A1 0.05677 0.05815 0.07544 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06177 0.52255 0.56792 RFO step: Lambda=-1.16834539D-06 EMin= 6.17737916D-02 Quartic linear search produced a step of 0.14257. Iteration 1 RMS(Cart)= 0.00376124 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.09D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65447 -0.00002 0.00067 -0.00127 -0.00060 2.65387 R2 2.65422 0.00011 -0.00030 -0.00011 -0.00040 2.65382 A1 2.42258 0.00035 0.00237 0.00319 0.00556 2.42814 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000215 0.000300 YES Maximum Displacement 0.003879 0.001800 NO RMS Displacement 0.003758 0.001200 NO Predicted change in Energy=-9.515949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.050057 -0.258404 0.367669 2 8 0 1.775976 1.117586 0.306172 3 8 0 1.856143 -1.341771 1.239956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404369 0.000000 3 O 1.404341 2.631885 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 0.245208 0.000000 2 8 0 1.315942 -0.245248 0.000000 3 8 0 -1.315942 -0.245168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4095596 9.1228720 8.5306472 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 54.2430039822 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Sulfur Dioxide.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= -0.01 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=5.02D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137765316 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 -0.000010088 0.000030387 0.000006757 2 8 0.000007645 -0.000024727 -0.000004364 3 8 0.000002444 -0.000005660 -0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030387 RMS 0.000014156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025529 RMS 0.000017517 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.02D-06 DEPred=-9.52D-07 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-03 DXNew= 6.9027D-01 1.6808D-02 Trust test= 1.07D+00 RLast= 5.60D-03 DXMaxT set to 4.10D-01 The second derivative matrix: R1 R2 A1 R1 0.54471 R2 0.01190 0.52455 A1 0.06008 0.05856 0.07167 ITU= 1 1 1 0 Eigenvalues --- 0.05728 0.52022 0.56342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05677 -0.05677 Iteration 1 RMS(Cart)= 0.00021066 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65387 -0.00003 -0.00003 -0.00005 -0.00008 2.65379 R2 2.65382 0.00000 -0.00002 -0.00001 -0.00003 2.65379 A1 2.42814 0.00002 0.00032 0.00000 0.00032 2.42845 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.572949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.050057 -0.258404 0.367669 2 8 0 1.775976 1.117586 0.306172 3 8 0 1.856143 -1.341771 1.239956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404369 0.000000 3 O 1.404341 2.631885 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 0.245208 0.000000 2 8 0 1.315942 -0.245248 0.000000 3 8 0 -1.315942 -0.245168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4095596 9.1228720 8.5306472 ********************************************************************** 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 -1.12962 -0.74432 -0.56854 -0.55392 Alpha occ. eigenvalues -- -0.54779 -0.44872 -0.44785 -0.36036 Alpha virt. eigenvalues -- -0.02180 0.00740 0.10693 0.30003 0.30759 Alpha virt. eigenvalues -- 0.31063 0.32307 0.34850 Condensed to atoms (all electrons): 1 2 3 1 S 4.870409 0.000000 0.000000 2 O 0.000000 6.564803 0.000000 3 O 0.000000 0.000000 6.564788 Mulliken charges: 1 1 S 1.129591 2 O -0.564803 3 O -0.564788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129591 2 O -0.564803 3 O -0.564788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.9722 Z= 0.0000 Tot= 1.9722 N-N= 5.424300398221D+01 E-N=-8.904521646671D+01 KE=-7.645250636968D+00 Symmetry A' KE=-6.539360878885D+00 Symmetry A" KE=-1.105889758084D+00 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|O2S1|KH1015|11-Mar-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|S,2.0500570747,-0.2584043799,0.3676685166|O,1.77 59757125,1.1175856775,0.3061721341|O,1.8561432128,-1.3417712976,1.2399 563492||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=6.764e- 009|RMSF=1.416e-005|Dipole=0.3702275,-0.2315241,-0.6413967|PG=CS [SG(O 2S1)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 21:35:19 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Sulfur Dioxide.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,2.0500570747,-0.2584043799,0.3676685166 O,0,1.7759757125,1.1175856775,0.3061721341 O,0,1.8561432128,-1.3417712976,1.2399563492 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1219 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 2.050057 -0.258404 0.367669 2 8 0 1.775976 1.117586 0.306172 3 8 0 1.856143 -1.341771 1.239956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404369 0.000000 3 O 1.404341 2.631885 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 0.245208 0.000000 2 8 0 1.315942 -0.245248 0.000000 3 8 0 -1.315942 -0.245168 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4095596 9.1228720 8.5306472 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 54.2430039822 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: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 3\Sulfur Dioxide.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) = -0.100137765316 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.25D-06 Max=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=5.05D-08 Max=1.90D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.29D-09 Max=2.62D-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 -1.12962 -0.74432 -0.56854 -0.55392 Alpha occ. eigenvalues -- -0.54779 -0.44872 -0.44785 -0.36036 Alpha virt. eigenvalues -- -0.02180 0.00740 0.10693 0.30003 0.30759 Alpha virt. eigenvalues -- 0.31063 0.32307 0.34850 Condensed to atoms (all electrons): 1 2 3 1 S 4.870409 0.000000 0.000000 2 O 0.000000 6.564803 0.000000 3 O 0.000000 0.000000 6.564788 Mulliken charges: 1 1 S 1.129591 2 O -0.564803 3 O -0.564788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129591 2 O -0.564803 3 O -0.564788 APT charges: 1 1 S 1.263962 2 O -0.631992 3 O -0.631969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263962 2 O -0.631992 3 O -0.631969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 1.9722 Z= 0.0000 Tot= 1.9722 N-N= 5.424300398221D+01 E-N=-8.904521646598D+01 KE=-7.645250637447D+00 Symmetry A' KE=-6.539360878590D+00 Symmetry A" KE=-1.105889758857D+00 Exact polarizability: 44.167 -0.001 10.196 0.000 0.000 7.694 Approx polarizability: 50.671 -0.002 8.655 0.000 0.000 6.320 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0117 -0.0022 -0.0008 1.0873 2.7412 6.2662 Low frequencies --- 224.5912 992.7455 1284.2213 Diagonal vibrational polarizability: 3.4231912 34.1240254 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 -- 224.5912 992.7455 1284.2213 Red. masses -- 20.3576 16.5858 20.8731 Frc consts -- 0.6050 9.6308 20.2823 IR Inten -- 63.1428 15.9797 209.7866 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 -- 13.73371 197.82599 211.55971 X 1.00000 0.00003 0.00000 Y -0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.30666 0.43783 0.40941 Rotational constants (GHZ): 131.40956 9.12287 8.53065 Zero-point vibrational energy 14962.6 (Joules/Mol) 3.57616 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.14 1428.34 1847.71 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.019131 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 61.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.980 Vibrational 3.936 2.345 2.047 Vibration 1 0.649 1.804 1.922 Q Log10(Q) Ln(Q) Total Bot 0.630156D+09 8.799448 20.261478 Total V=0 0.263503D+12 11.420786 26.297332 Vib (Bot) 0.365184D-02 -2.437488 -5.612523 Vib (Bot) 1 0.879018D+00 -0.056002 -0.128950 Vib (V=0) 0.152704D+01 0.183850 0.423331 Vib (V=0) 1 0.151127D+01 0.179343 0.412952 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858220D+04 3.933599 9.057445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010089 0.000030386 0.000006758 2 8 0.000007645 -0.000024728 -0.000004364 3 8 0.000002443 -0.000005659 -0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030386 RMS 0.000014156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025529 RMS 0.000017517 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 0.54133 R2 0.00994 0.54139 A1 0.05948 0.05949 0.07098 ITU= 0 Eigenvalues --- 0.05667 0.53141 0.56561 Angle between quadratic step and forces= 44.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021306 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65387 -0.00003 0.00000 -0.00008 -0.00008 2.65379 R2 2.65382 0.00000 0.00000 -0.00003 -0.00003 2.65379 A1 2.42814 0.00002 0.00000 0.00032 0.00032 2.42846 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.610156D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1219 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|O2S1|KH1015|11-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,2.0500570747,-0.2584043799,0.3676685166|O,1.7759 757125,1.1175856775,0.3061721341|O,1.8561432128,-1.3417712976,1.239956 3492||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=8.212e-01 0|RMSF=1.416e-005|ZeroPoint=0.005699|Thermal=0.0091045|Dipole=0.370227 5,-0.2315241,-0.6413967|DipoleDeriv=0.8962611,-0.0729664,-0.1118539,-0 .0729826,1.7317187,-0.2571752,-0.1118466,-0.2572078,1.1639075,-0.45243 61,0.1406584,0.0181927,0.0669318,-0.9483612,0.1041062,0.0510183,-0.044 1482,-0.4951801,-0.4438229,-0.067693,0.0936628,0.0060512,-0.7833568,0. 1530691,0.0608294,0.301359,-0.6687282|Polar=8.2971224,-1.3944625,39.76 47235,-0.5927234,-11.4750847,13.9946025|HyperPolar=-0.6689089,-3.33838 79,39.9996916,-70.9549014,-1.3306114,-10.2557289,-48.2663762,9.8123354 ,43.5581554,-35.5390726|PG=CS [SG(O2S1)]|NImag=0||0.02619397,-0.042374 37,0.82476248,-0.03376398,-0.28199406,0.19346941,-0.01766182,0.0999874 9,-0.00903403,0.01873088,0.08514498,-0.49983349,0.05132064,-0.09392338 ,0.52174956,-0.00242563,0.02147428,-0.00469926,0.00417729,-0.04342776, 0.01094785,-0.00853226,-0.05761301,0.04279807,-0.00106900,0.00877840,- 0.00175173,0.00960130,-0.04277057,-0.32492893,0.23067329,-0.00606412,- 0.02191612,0.02195354,0.04883457,0.34684505,0.03618970,0.26051950,-0.1 8877026,0.00485667,-0.00789284,-0.00624844,-0.04104637,-0.25262658,0.1 9501868||0.00001009,-0.00003039,-0.00000676,-0.00000765,0.00002473,0.0 0000436,-0.00000244,0.00000566,0.00000239|||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) 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 Sun Mar 11 21:35:22 2018.