Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5960. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Starting Materials\SO2_Opt_Freq_Minimise_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.13763 0.35975 0. S -0.33197 0.35975 0. O -2.26951 0.48758 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 estimate D2E/DX2 ! ! R2 R(2,3) 1.9417 estimate D2E/DX2 ! ! A1 L(1,2,3,-3,-1) 183.7745 estimate D2E/DX2 ! ! A2 L(1,2,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.137630 0.359750 0.000000 2 16 0 -0.331970 0.359750 0.000000 3 8 0 -2.269508 0.487576 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.469600 0.000000 3 O 3.409535 1.941750 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.387262 1.538928 0.000000 2 16 0 0.000000 0.121271 0.000000 3 8 0 -0.387262 -1.781469 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10511.2511614 5.3842523 5.3814957 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 50.6412449501 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= 7 Cut=1.00D-07 Err=5.04D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.688446806244E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0098 ********************************************************************** 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 -- -1.15098 -0.88750 -0.79051 -0.55335 -0.53540 Alpha occ. eigenvalues -- -0.53512 -0.36563 -0.36091 -0.36061 Alpha virt. eigenvalues -- -0.09157 -0.09126 0.04515 0.18957 0.21607 Alpha virt. eigenvalues -- 0.21607 0.24088 0.24112 Condensed to atoms (all electrons): 1 2 3 1 O 6.434339 0.000000 0.000000 2 S 0.000000 4.913528 0.000000 3 O 0.000000 0.000000 6.652133 Mulliken charges: 1 1 O -0.434339 2 S 1.086472 3 O -0.652133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.434339 2 S 1.086472 3 O -0.652133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5610 Y= 2.7919 Z= 0.0000 Tot= 2.8477 N-N= 5.064124495007D+01 E-N=-8.305713966574D+01 KE=-7.007643362781D+00 Symmetry A' KE=-6.052074359442D+00 Symmetry A" KE=-9.555690033391D-01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.084834209 0.003279618 0.000000000 2 16 -0.116647185 0.007525320 0.000000000 3 8 0.201481394 -0.010804938 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.201481394 RMS 0.082719267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200478703 RMS 0.108863864 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 A2 R1 0.87694 R2 0.00000 0.17512 A1 0.00000 0.00000 0.00230 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.17463 0.87470 RFO step: Lambda=-1.36723483D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.09075458 RMS(Int)= 0.04855801 Iteration 2 RMS(Cart)= 0.03968806 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.69D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.08362 0.00000 -0.03823 -0.03823 2.73891 R2 3.66937 -0.20048 0.00000 -0.29702 -0.29702 3.37235 A1 3.20747 -0.01491 0.00000 -0.01774 -0.01774 3.18974 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.200479 0.000450 NO RMS Force 0.108864 0.000300 NO Maximum Displacement 0.209440 0.001800 NO RMS Displacement 0.129886 0.001200 NO Predicted change in Energy=-5.464241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.072054 0.356579 0.000000 2 16 0 -0.377225 0.372512 0.000000 3 8 0 -2.158677 0.477983 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.449367 0.000000 3 O 3.233011 1.784571 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.361811 1.489488 0.000000 2 16 0 0.000000 0.086007 0.000000 3 8 0 -0.361811 -1.661502 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21436.2760850 6.0134186 6.0117322 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 51.4767559774 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001702 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= 9 Cut=1.00D-07 Err=2.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.656516409686E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.069198204 0.002748494 0.000000000 2 16 -0.125676939 0.007171984 0.000000000 3 8 0.194875143 -0.009920478 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.194875143 RMS 0.080771842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.194289155 RMS 0.103173780 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= -6.23D-02 DEPred=-5.46D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.90339 R2 -0.06610 0.02896 A1 0.01628 0.00654 0.00516 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10268679 RMS(Int)= 0.19722904 Iteration 2 RMS(Cart)= 0.08177974 RMS(Int)= 0.09722786 Iteration 3 RMS(Cart)= 0.07938567 RMS(Int)= 0.00000401 Iteration 4 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73891 -0.06842 -0.07647 0.00000 -0.07647 2.66244 R2 3.37235 -0.19429 -0.59405 0.00000 -0.59405 2.77830 A1 3.18974 -0.01225 -0.03547 0.00000 -0.03547 3.15426 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.194289 0.000450 NO RMS Force 0.103174 0.000300 NO Maximum Displacement 0.419777 0.001800 NO RMS Displacement 0.260017 0.001200 NO Predicted change in Energy=-1.161505D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.940449 0.351228 0.000000 2 16 0 -0.467756 0.395511 0.000000 3 8 0 -1.936540 0.460337 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.408901 0.000000 3 O 2.879057 1.470214 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.410319 1.363820 0.000000 2 16 0 0.000000 0.015992 0.000000 3 8 0 -0.410319 -1.395804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 380360.4092325 7.6219522 7.6217995 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 53.4523144115 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 0.000000 0.000000 0.031612 Ang= 3.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 12 Cut=1.00D-07 Err=7.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.883122110991E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9883 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.030700974 0.001230133 0.000000000 2 16 -0.049296275 0.002046857 0.000000000 3 8 0.079997249 -0.003276990 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.079997249 RMS 0.032979242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079978876 RMS 0.042845324 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 2 3 The second derivative matrix: R1 R2 A1 A2 R1 0.82982 R2 -0.04352 0.19712 A1 0.00497 0.01517 0.00357 A2 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.19483 0.83254 RFO step: Lambda=-2.05661927D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.30973. Iteration 1 RMS(Cart)= 0.08256223 RMS(Int)= 0.00023095 Iteration 2 RMS(Cart)= 0.00024592 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 -0.03064 -0.02369 -0.01534 -0.03903 2.62341 R2 2.77830 -0.07998 -0.18400 0.00460 -0.17940 2.59890 A1 3.15426 -0.00273 -0.01099 -0.00026 -0.01125 3.14301 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.079979 0.000450 NO RMS Force 0.042845 0.000300 NO Maximum Displacement 0.132264 0.001800 NO RMS Displacement 0.082573 0.001200 NO Predicted change in Energy=-1.204233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.894995 0.350256 0.000000 2 16 0 -0.492294 0.401868 0.000000 3 8 0 -1.866549 0.454951 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.388249 0.000000 3 O 2.763528 1.375280 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.206760 1.369487 0.000000 2 16 0 0.000000 -0.003279 0.000000 3 8 0 0.206760 -1.362928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 8.2743260 8.2743240 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 54.2063155926 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975977 0.000000 0.000000 -0.217871 Ang= -25.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.963854240942E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9875 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.009061015 0.000353043 0.000000000 2 16 0.013086728 -0.000524628 0.000000000 3 8 -0.004025713 0.000171585 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013086728 RMS 0.005477227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009067583 RMS 0.004961338 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 3 4 DE= -8.07D-03 DEPred=-1.20D-02 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5182D-01 Trust test= 6.70D-01 RLast= 1.84D-01 DXMaxT set to 5.52D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.77311 R2 -0.04783 0.47772 A1 -0.00166 0.01530 0.00280 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.47031 0.78063 RFO step: Lambda=-1.22793146D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01963. Iteration 1 RMS(Cart)= 0.00405032 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62341 -0.00907 0.00077 -0.01216 -0.01140 2.61201 R2 2.59890 0.00403 0.00352 0.00314 0.00667 2.60557 A1 3.14301 -0.00002 0.00022 -0.00004 0.00018 3.14319 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009068 0.000450 NO RMS Force 0.004961 0.000300 NO Maximum Displacement 0.006011 0.001800 NO RMS Displacement 0.004050 0.001200 NO Predicted change in Energy=-6.572037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.892154 0.350403 0.000000 2 16 0 -0.489113 0.401666 0.000000 3 8 0 -1.866888 0.455006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.382218 0.000000 3 O 2.761024 1.378807 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.750598 1.159643 0.000000 2 16 0 0.000000 -0.001016 0.000000 3 8 0 0.750598 -1.157611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 8.2894281 8.2894254 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 54.2230531839 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977544 0.000000 0.000000 -0.210734 Ang= -24.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 12 Cut=1.00D-07 Err=5.25D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.964692879835E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-08 -V/T= 0.9875 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003002553 0.000129111 0.000000000 2 16 0.003456413 -0.000164405 0.000000000 3 8 -0.000453861 0.000035294 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456413 RMS 0.001535254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003005016 RMS 0.001519656 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -8.39D-05 DEPred=-6.57D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 9.2804D-01 3.9617D-02 Trust test= 1.28D+00 RLast= 1.32D-02 DXMaxT set to 5.52D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.52020 R2 -0.02020 0.50136 A1 0.00792 0.01177 0.00272 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.48865 0.53307 RFO step: Lambda=-2.63173101D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.39703. Iteration 1 RMS(Cart)= 0.00220838 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61201 -0.00301 -0.00453 -0.00118 -0.00570 2.60631 R2 2.60557 0.00046 0.00265 -0.00200 0.00065 2.60622 A1 3.14319 -0.00001 0.00007 -0.00001 0.00006 3.14325 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.003583 0.001800 NO RMS Displacement 0.002208 0.001200 NO Predicted change in Energy=-8.794568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.890257 0.350488 0.000000 2 16 0 -0.487995 0.401598 0.000000 3 8 0 -1.866111 0.454990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.379200 0.000000 3 O 2.758348 1.379150 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.378845 0.030685 0.000000 2 16 0 0.000000 -0.000572 0.000000 3 8 0 1.378845 -0.029542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 8.3055239 8.3055211 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 54.2411609478 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883715 0.000000 0.000000 -0.468025 Ang= -55.81 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= 9 Cut=1.00D-07 Err=2.23D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.964777631421E-01 A.U. after 10 cycles NFock= 9 Conv=0.14D-08 -V/T= 0.9875 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000110537 0.000013831 0.000000000 2 16 0.000049503 -0.000037966 0.000000000 3 8 -0.000160040 0.000024135 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160040 RMS 0.000068716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000161059 RMS 0.000097564 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.48D-06 DEPred=-8.79D-06 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-03 DXNew= 9.2804D-01 1.7221D-02 Trust test= 9.64D-01 RLast= 5.74D-03 DXMaxT set to 5.52D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.54655 R2 0.00276 0.47745 A1 0.00386 0.01396 0.00274 A2 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.47745 0.54669 RFO step: Lambda=-6.08780821D-08 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02898. Iteration 1 RMS(Cart)= 0.00019122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60631 0.00011 0.00017 0.00003 0.00020 2.60651 R2 2.60622 0.00016 -0.00002 0.00036 0.00034 2.60655 A1 3.14325 0.00000 0.00000 0.00000 0.00000 3.14325 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-3.807789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3792 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.3791 -DE/DX = 0.0002 ! ! A1 L(1,2,3,-3,-1) 180.095 -DE/DX = 0.0 ! ! A2 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.890257 0.350488 0.000000 2 16 0 -0.487995 0.401598 0.000000 3 8 0 -1.866111 0.454990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.379200 0.000000 3 O 2.758348 1.379150 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.378845 0.030685 0.000000 2 16 0 0.000000 -0.000572 0.000000 3 8 0 1.378845 -0.029542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 8.3055239 8.3055211 ********************************************************************** 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 -- -1.17442 -1.15105 -0.73286 -0.56711 -0.56711 Alpha occ. eigenvalues -- -0.53165 -0.44146 -0.44146 -0.34679 Alpha virt. eigenvalues -- -0.00673 -0.00673 0.15691 0.36508 0.36578 Alpha virt. eigenvalues -- 0.36578 0.39432 0.39432 Condensed to atoms (all electrons): 1 2 3 1 O 6.517799 0.000000 0.000000 2 S 0.000000 4.964432 0.000000 3 O 0.000000 0.000000 6.517769 Mulliken charges: 1 1 O -0.517799 2 S 1.035568 3 O -0.517769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.517799 2 S 1.035568 3 O -0.517769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0037 Z= 0.0000 Tot= 0.0037 N-N= 5.424116094780D+01 E-N=-8.905414880679D+01 KE=-7.713315435358D+00 Symmetry A' KE=-6.585957702264D+00 Symmetry A" KE=-1.127357733094D+00 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|O2S1|KK3015|20-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|O,0.8902574819,0.3504875388,0.|S,-0.487994801,0 .4015975996,0.|O,-1.866110591,0.4549900716,0.||Version=EM64W-G09RevD.0 1|State=1-A'|HF=-0.0964778|RMSD=1.364e-009|RMSF=6.872e-005|Dipole=-0.0 001709,-0.0014552,0.|PG=CS [SG(O2S1)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:54:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.8902574819,0.3504875388,0. S,0,-0.487994801,0.4015975996,0. O,0,-1.866110591,0.4549900716,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3792 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3791 calculate D2E/DX2 analytically ! ! A1 L(1,2,3,-3,-1) 180.095 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.890257 0.350488 0.000000 2 16 0 -0.487995 0.401598 0.000000 3 8 0 -1.866111 0.454990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.379200 0.000000 3 O 2.758348 1.379150 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.378845 0.030685 0.000000 2 16 0 0.000000 -0.000572 0.000000 3 8 0 1.378845 -0.029542 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ):*************** 8.3055239 8.3055211 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 54.2411609478 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\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\SO2_Opt_Freq_Minimise_1.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) = -0.964777631421E-01 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 0.9875 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=6.64D-01 Max=3.47D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.67D-01 Max=1.08D+00 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.90D-02 Max=1.35D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.13D-03 Max=1.42D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=3.08D-04 Max=1.68D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=2.97D-05 Max=2.31D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 11 RMS=5.65D-06 Max=2.54D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 10 RMS=1.42D-06 Max=4.40D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 7 RMS=1.18D-07 Max=5.03D-07 NDo= 12 LinEq1: Iter= 9 NonCon= 3 RMS=1.17D-08 Max=5.61D-08 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-10 Max=4.67D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.52 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 -- -1.17442 -1.15105 -0.73286 -0.56711 -0.56711 Alpha occ. eigenvalues -- -0.53165 -0.44146 -0.44146 -0.34679 Alpha virt. eigenvalues -- -0.00673 -0.00673 0.15691 0.36508 0.36578 Alpha virt. eigenvalues -- 0.36578 0.39432 0.39432 Condensed to atoms (all electrons): 1 2 3 1 O 6.517799 0.000000 0.000000 2 S 0.000000 4.964432 0.000000 3 O 0.000000 0.000000 6.517769 Mulliken charges: 1 1 O -0.517799 2 S 1.035568 3 O -0.517769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.517799 2 S 1.035568 3 O -0.517769 APT charges: 1 1 O -0.562643 2 S 1.125241 3 O -0.562598 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.562643 2 S 1.125241 3 O -0.562598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0037 Z= 0.0000 Tot= 0.0037 N-N= 5.424116094780D+01 E-N=-8.905414880614D+01 KE=-7.713315435622D+00 Symmetry A' KE=-6.585957702425D+00 Symmetry A" KE=-1.127357733197D+00 Exact polarizability: 47.889 -0.974 6.250 0.000 0.000 7.412 Approx polarizability: 59.258 -1.207 5.345 0.000 0.000 6.158 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 --- -166.1130 -166.1115 -9.2613 -9.2528 0.0002 0.0013 Low frequencies --- 0.0041 963.2424 1335.4376 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.0125966 27.1579148 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 -- -166.1114 963.2424 1335.4376 Red. masses -- 21.3246 15.9949 21.3246 Frc consts -- 0.3467 8.7439 22.4067 IR Inten -- 27.8443 0.0001 266.0197 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.58 0.00 0.71 -0.02 0.00 -0.58 0.01 0.00 2 16 -0.01 -0.58 0.00 0.00 0.00 0.00 0.58 -0.01 0.00 3 8 0.01 0.58 0.00 -0.71 0.02 0.00 -0.58 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00007 217.29408 217.29416 X 0.99976 0.02183 0.00000 Y -0.02183 0.99976 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) ************ 0.39860 0.39860 Rotational constants (GHZ): ************ 8.30552 8.30552 1 imaginary frequencies ignored. Zero-point vibrational energy 13749.2 (Joules/Mol) 3.28613 (Kcal/Mol) Vibrational temperatures: 1385.89 1921.39 (Kelvin) Zero-point correction= 0.005237 (Hartree/Particle) Thermal correction to Energy= 0.008121 Thermal correction to Enthalpy= 0.009066 Thermal correction to Gibbs Free Energy= -0.013537 Sum of electronic and zero-point Energies= -0.091241 Sum of electronic and thermal Energies= -0.088356 Sum of electronic and thermal Enthalpies= -0.087412 Sum of electronic and thermal Free Energies= -0.110015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.096 6.512 47.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 9.054 Vibrational 3.319 0.551 0.132 Q Log10(Q) Ln(Q) Total Bot 0.168547D+07 6.226722 14.337556 Total V=0 0.431984D+09 8.635467 19.883898 Vib (Bot) 0.394571D-02 -2.403875 -5.535127 Vib (V=0) 0.101128D+01 0.004871 0.011215 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.212451D+02 1.327259 3.056128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000110536 0.000013832 0.000000000 2 16 0.000049504 -0.000037967 0.000000000 3 8 -0.000160040 0.000024135 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160040 RMS 0.000068716 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161101 RMS 0.000097594 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 A2 R1 0.55052 R2 0.01098 0.55062 A1 0.00306 0.00306 0.00003 A2 0.00000 0.00000 0.00000 -0.02814 ITU= 0 Eigenvalues --- -0.02814 0.53960 0.56158 Eigenvalue 1 is -2.81D-02 should be greater than 0.000000 Eigenvector: A2 R2 R1 A1 1 1.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 0.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60631 0.00011 0.00000 0.00019 0.00019 2.60650 R2 2.60622 0.00016 0.00000 0.00029 0.00029 2.60650 A1 3.14325 0.00000 0.00000 0.00000 0.00000 3.14325 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.396651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3792 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.3791 -DE/DX = 0.0002 ! ! A1 L(1,2,3,-3,-1) 180.095 -DE/DX = 0.0 ! ! A2 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|O2S1|KK3015|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,0.8902574819,0.3504875388,0.|S,-0.487994801,0.40 15975996,0.|O,-1.866110591,0.4549900716,0.||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-0.0964778|RMSD=3.451e-010|RMSF=6.872e-005|ZeroPoint=0.00 52368|Thermal=0.0081215|Dipole=-0.0001709,-0.0014552,0.|DipoleDeriv=-1 .0440329,0.0148243,0.,0.0220693,-0.3382728,0.,0.,0.,-0.3056244,2.08789 95,-0.0301575,0.,-0.0456038,0.6766043,0.,0.,0.,0.6112201,-1.0438655,0. 0153342,0.,0.0235349,-0.3383316,0.,0.,0.,-0.3055954|Polar=47.8568148,- 1.5139168,6.2821661,0.,0.,7.4122032|HyperPolar=-0.0456575,-0.1904212,0 .0138751,-0.0120375,0.,0.,0.,-0.0000551,0.0031819,0.|PG=CS [SG(O2S1)]| NImag=1||0.54979174,-0.02061967,-0.00342295,0.,0.,-0.00419050,-0.53878 922,0.02028929,0.,1.07762207,0.02043035,0.00758130,0.,-0.04148921,-0.0 1512413,0.,0.,0.00833898,0.,0.,-0.01669761,-0.01100264,0.00033045,0.,- 0.53883258,0.02105878,0.,0.54983506,0.00018938,-0.00415839,0.,0.021199 83,0.00754288,0.,-0.02138920,-0.00338452,0.,0.,-0.00414859,0.,0.,0.008 35883,0.,0.,-0.00421034||-0.00011054,-0.00001383,0.,-0.00004950,0.0000 3797,0.,0.00016004,-0.00002413,0.|||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei 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 Tue Feb 20 13:54:42 2018.