Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16296. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.34161 1.02449 -0.02683 O 0.89829 1.81173 1.33672 O 0.89826 -0.55 -0.02683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.67 estimate D2E/DX2 ! ! R2 R(1,3) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.341615 1.024494 -0.026827 2 8 0 0.898291 1.811732 1.336722 3 8 0 0.898262 -0.550004 -0.026827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.670000 0.000000 3 O 1.670000 2.727098 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.482088 2 8 0 0.000000 1.363549 -0.482088 3 8 0 0.000000 -1.363549 -0.482088 --------------------------------------------------------------------- Rotational constants (GHZ): 33.9972645 8.4969622 6.7979463 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 51.8223665329 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 2 Cut=1.00D-07 Err=6.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.882151089846E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.06923 -0.98674 -0.80126 -0.57132 -0.49955 Alpha occ. eigenvalues -- -0.49671 -0.40987 -0.40835 -0.39886 Alpha virt. eigenvalues -- -0.09720 -0.02056 -0.00573 0.10105 0.12003 Alpha virt. eigenvalues -- 0.12363 0.12962 0.15450 Condensed to atoms (all electrons): 1 2 3 1 S 4.884392 0.000000 0.000000 2 O 0.000000 6.557804 0.000000 3 O 0.000000 0.000000 6.557804 Mulliken charges: 1 1 S 1.115608 2 O -0.557804 3 O -0.557804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.115608 2 O -0.557804 3 O -0.557804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.6500 Tot= 4.6500 N-N= 5.182236653290D+01 E-N=-8.533969124463D+01 KE=-7.038878584425D+00 Symmetry A1 KE=-3.607987509045D+00 Symmetry A2 KE=-3.977310253207D-01 Symmetry B1 KE=-5.506527954270D-01 Symmetry B2 KE=-2.482507254633D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.105447130 -0.074564342 0.129146955 2 8 -0.052724813 -0.065306813 -0.123803278 3 8 -0.052722316 0.139871155 -0.005343676 ------------------------------------------------------------------- Cartesian Forces: Max 0.139871155 RMS 0.093155872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149445857 RMS 0.122538854 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.39757 R2 0.00000 0.39757 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.39757 0.39757 RFO step: Lambda=-9.22920669D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.13028031 RMS(Int)= 0.00907786 Iteration 2 RMS(Cart)= 0.00930339 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15584 -0.14945 0.00000 -0.21031 -0.21031 2.94553 R2 3.15584 -0.14945 0.00000 -0.21031 -0.21031 2.94553 A1 1.91063 0.01947 0.00000 0.03922 0.03922 1.94985 Item Value Threshold Converged? Maximum Force 0.149446 0.000450 NO RMS Force 0.122539 0.000300 NO Maximum Displacement 0.143221 0.001800 NO RMS Displacement 0.138529 0.001200 NO Predicted change in Energy=-4.584672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.376018 1.000166 0.015308 2 8 0 0.881089 1.760269 1.278920 3 8 0 0.881062 -0.474215 -0.011160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.558708 0.000000 3 O 1.558708 2.580160 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.437397 2 8 0 0.000000 1.290080 -0.437397 3 8 0 0.000000 -1.290080 -0.437397 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2995198 9.4923080 7.7183236 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 52.9823349305 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.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 (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 2 Cut=1.00D-07 Err=6.34D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.632031133319E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9913 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 0.074427910 -0.052629865 0.091155994 2 8 -0.037214765 -0.040277765 -0.084025324 3 8 -0.037213145 0.092907630 -0.007130670 ------------------------------------------------------------------- Cartesian Forces: Max 0.092907630 RMS 0.063904283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099817815 RMS 0.083323889 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= -5.44D-02 DEPred=-4.58D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.32131 R2 -0.07626 0.32131 A1 0.04865 0.04865 0.25274 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17998 0.31780 0.39757 RFO step: Lambda=-4.78057825D-03 EMin= 1.79984126D-01 Quartic linear search produced a step of 1.20819. Iteration 1 RMS(Cart)= 0.16098779 RMS(Int)= 0.06764384 Iteration 2 RMS(Cart)= 0.06701399 RMS(Int)= 0.00023581 Iteration 3 RMS(Cart)= 0.00028808 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.10D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94553 -0.09982 -0.25410 -0.01436 -0.26845 2.67708 R2 2.94553 -0.09982 -0.25410 -0.01436 -0.26845 2.67708 A1 1.94985 0.03002 0.04738 0.14031 0.18769 2.13754 Item Value Threshold Converged? Maximum Force 0.099818 0.000450 NO RMS Force 0.083324 0.000300 NO Maximum Displacement 0.172018 0.001800 NO RMS Displacement 0.187427 0.001200 NO Predicted change in Energy=-4.201916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.450341 0.947610 0.106336 2 8 0 0.843927 1.744776 1.209290 3 8 0 0.843901 -0.406166 -0.032558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.416648 0.000000 3 O 1.416648 2.483694 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.340847 2 8 0 0.000000 1.241847 -0.340847 3 8 0 0.000000 -1.241847 -0.340847 --------------------------------------------------------------------- Rotational constants (GHZ): 68.0107121 10.2439850 8.9029891 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.4363709658 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.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 (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 2 Cut=1.00D-07 Err=1.79D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.965437988926E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9873 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007890832 -0.005579807 0.009664340 2 8 -0.003945303 0.012080211 0.000531594 3 8 -0.003945529 -0.006500404 -0.010195934 ------------------------------------------------------------------- Cartesian Forces: Max 0.012080211 RMS 0.007530368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029856392 RMS 0.017946232 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 DE= -3.33D-02 DEPred=-4.20D-02 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 8.4853D-01 1.2705D+00 Trust test= 7.93D-01 RLast= 4.24D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.42525 R2 0.02768 0.42525 A1 0.08342 0.08342 0.23954 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18716 0.39757 0.50530 RFO step: Lambda=-3.53243181D-03 EMin= 1.87161788D-01 Quartic linear search produced a step of 0.03154. Iteration 1 RMS(Cart)= 0.09380702 RMS(Int)= 0.00435837 Iteration 2 RMS(Cart)= 0.00415112 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.79D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67708 0.00612 -0.00847 0.00047 -0.00800 2.66908 R2 2.67708 0.00612 -0.00847 0.00047 -0.00800 2.66908 A1 2.13754 0.02986 0.00592 0.12023 0.12615 2.26369 Item Value Threshold Converged? Maximum Force 0.029856 0.000450 NO RMS Force 0.017946 0.000300 NO Maximum Displacement 0.080948 0.001800 NO RMS Displacement 0.091995 0.001200 NO Predicted change in Energy=-1.901970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.481684 0.925447 0.144723 2 8 0 0.828256 1.787612 1.208429 3 8 0 0.828229 -0.426839 -0.070085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.412414 0.000000 3 O 1.412414 2.557028 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.300131 2 8 0 0.000000 1.278514 -0.300131 3 8 0 0.000000 -1.278514 -0.300131 --------------------------------------------------------------------- Rotational constants (GHZ): 87.7150807 9.6648321 8.7056099 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3197879290 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.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 (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 2 Cut=1.00D-07 Err=1.99D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.991560835846E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9870 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004379520 -0.003096870 0.005363842 2 8 -0.002189720 0.004831577 -0.000786397 3 8 -0.002189800 -0.001734707 -0.004577444 ------------------------------------------------------------------- Cartesian Forces: Max 0.005363842 RMS 0.003575479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013463883 RMS 0.007914102 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.61D-03 DEPred=-1.90D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.7997D-01 Trust test= 1.37D+00 RLast= 1.27D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.42545 R2 0.02788 0.42545 A1 0.06281 0.06281 0.13791 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11462 0.39757 0.47662 RFO step: Lambda=-7.84906792D-05 EMin= 1.14621018D-01 Quartic linear search produced a step of 1.28172. Iteration 1 RMS(Cart)= 0.11705835 RMS(Int)= 0.00764270 Iteration 2 RMS(Cart)= 0.00754800 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.49D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66908 0.00182 -0.01026 -0.00983 -0.02008 2.64899 R2 2.66908 0.00182 -0.01026 -0.00983 -0.02008 2.64899 A1 2.26369 0.01346 0.16169 0.00515 0.16683 2.43052 Item Value Threshold Converged? Maximum Force 0.013464 0.000450 NO RMS Force 0.007914 0.000300 NO Maximum Displacement 0.100050 0.001800 NO RMS Displacement 0.114142 0.001200 NO Predicted change in Energy=-4.918668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.524912 0.894879 0.197667 2 8 0 0.806642 1.833733 1.199761 3 8 0 0.806614 -0.442391 -0.114360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.401787 0.000000 3 O 1.401787 2.628241 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.243975 2 8 0 0.000000 1.314121 -0.243975 3 8 0 0.000000 -1.314121 -0.243975 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7409984 9.1481829 8.5583617 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2748741522 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.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 (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 2 Cut=1.00D-07 Err=2.38D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100126079942 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.000843927 0.000596762 -0.001033604 2 8 0.000421989 0.001806926 0.001732302 3 8 0.000421938 -0.002403688 -0.000698698 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403688 RMS 0.001292050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002533375 RMS 0.002083105 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= -9.70D-04 DEPred=-4.92D-04 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.4270D+00 5.0770D-01 Trust test= 1.97D+00 RLast= 1.69D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.42412 R2 0.02655 0.42412 A1 0.04997 0.04997 0.09017 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07682 0.39757 0.46403 RFO step: Lambda=-2.83789152D-05 EMin= 7.68173264D-02 Quartic linear search produced a step of -0.01871. Iteration 1 RMS(Cart)= 0.00433496 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.87D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64899 0.00253 0.00038 0.00554 0.00592 2.65491 R2 2.64899 0.00253 0.00038 0.00554 0.00592 2.65491 A1 2.43052 0.00043 -0.00312 0.00061 -0.00251 2.42801 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.002083 0.000300 NO Maximum Displacement 0.004501 0.001800 NO RMS Displacement 0.004334 0.001200 NO Predicted change in Energy=-1.433054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.523856 0.895626 0.196373 2 8 0 0.807170 1.835367 1.201567 3 8 0 0.807143 -0.444773 -0.114873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404918 0.000000 3 O 1.404918 2.632879 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245348 2 8 0 0.000000 1.316440 -0.245348 3 8 0 0.000000 -1.316440 -0.245348 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2598723 9.1159794 8.5239896 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2356254292 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 6 Cut=1.00D-07 Err=2.12D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137129386 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000196849 -0.000139197 0.000241092 2 8 -0.000098431 -0.000421261 -0.000403944 3 8 -0.000098419 0.000560458 0.000162852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560458 RMS 0.000301274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590643 RMS 0.000485804 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= -1.10D-05 DEPred=-1.43D-05 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-03 DXNew= 1.4270D+00 2.6210D-02 Trust test= 7.71D-01 RLast= 8.74D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.47653 R2 0.07896 0.47653 A1 0.06461 0.06461 0.09401 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07658 0.39757 0.57292 RFO step: Lambda= 0.00000000D+00 EMin= 7.65792596D-02 Quartic linear search produced a step of -0.18987. Iteration 1 RMS(Cart)= 0.00082255 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65491 -0.00059 -0.00112 0.00000 -0.00112 2.65379 R2 2.65491 -0.00059 -0.00112 0.00000 -0.00112 2.65379 A1 2.42801 -0.00010 0.00048 0.00000 0.00048 2.42849 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-6.361551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.524056 0.895485 0.196619 2 8 0 0.807070 1.835057 1.201224 3 8 0 0.807042 -0.444321 -0.114775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404324 0.000000 3 O 1.404324 2.631999 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245087 2 8 0 0.000000 1.315999 -0.245087 3 8 0 0.000000 -1.315999 -0.245087 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5389113 9.1220800 8.5304992 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2430675030 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 6 Cut=1.00D-07 Err=4.04D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768903 A.U. after 10 cycles NFock= 9 Conv=0.15D-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 -0.000000565 0.000000400 -0.000000692 2 8 0.000000283 -0.000000701 0.000000057 3 8 0.000000283 0.000000301 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000701 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001754 RMS 0.000001057 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.40D-07 DEPred=-6.36D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.66D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.47517 R2 0.07759 0.47517 A1 0.06429 0.06429 0.09392 ITU= 0 1 1 1 Eigenvalues --- 0.07656 0.39757 0.57012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.50D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R2 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 A1 2.42849 0.00000 0.00000 -0.00002 -0.00002 2.42846 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.784818D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.524056 0.895485 0.196619 2 8 0 0.807070 1.835057 1.201224 3 8 0 0.807042 -0.444321 -0.114775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404324 0.000000 3 O 1.404324 2.631999 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245087 2 8 0 0.000000 1.315999 -0.245087 3 8 0 0.000000 -1.315999 -0.245087 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5389113 9.1220800 8.5304992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19677 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10698 0.30009 0.30764 Alpha virt. eigenvalues -- 0.31068 0.32313 0.34854 Condensed to atoms (all electrons): 1 2 3 1 S 4.870483 0.000000 0.000000 2 O 0.000000 6.564758 0.000000 3 O 0.000000 0.000000 6.564758 Mulliken charges: 1 1 S 1.129517 2 O -0.564758 3 O -0.564758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129517 2 O -0.564758 3 O -0.564758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9409 Tot= 1.9409 N-N= 5.424306750300D+01 E-N=-8.904526049424D+01 KE=-7.645335521897D+00 Symmetry A1 KE=-3.813691605655D+00 Symmetry A2 KE=-4.431948298789D-01 Symmetry B1 KE=-6.627198615994D-01 Symmetry B2 KE=-2.725729224764D+00 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|O2S1|CJC415|26-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,0.5240562278,0.8954846305,0.19661869|O,0.807070065,1. 8350569888,1.2012243731|O,0.807042327,-0.4443206494,-0.1147754435||Ver sion=EM64W-G09RevD.01|State=1-A1|HF=-0.1001378|RMSD=1.547e-009|RMSF=4. 840e-007|Dipole=-0.4408632,0.3117455,-0.5399496|PG=C02V [C2(S1),SGV(O2 )]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. 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 Fri Jan 26 13:05:25 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\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.5240562278,0.8954846305,0.19661869 O,0,0.807070065,1.8350569888,1.2012243731 O,0,0.807042327,-0.4443206494,-0.1147754435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.142 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 0.524056 0.895485 0.196619 2 8 0 0.807070 1.835057 1.201224 3 8 0 0.807042 -0.444321 -0.114775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404324 0.000000 3 O 1.404324 2.631999 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245087 2 8 0 0.000000 1.315999 -0.245087 3 8 0 0.000000 -1.315999 -0.245087 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5389113 9.1220800 8.5304992 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2430675030 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 3\so2 reactant.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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) = -0.100137768903 A.U. after 2 cycles NFock= 1 Conv=0.95D-10 -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=1855126. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=6.61D-01 Max=3.27D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=1.54D-01 Max=1.05D+00 NDo= 9 LinEq1: Iter= 2 NonCon= 9 RMS=2.35D-02 Max=1.18D-01 NDo= 9 LinEq1: Iter= 3 NonCon= 9 RMS=4.32D-03 Max=1.82D-02 NDo= 9 LinEq1: Iter= 4 NonCon= 9 RMS=6.11D-04 Max=3.12D-03 NDo= 9 LinEq1: Iter= 5 NonCon= 9 RMS=6.48D-05 Max=2.94D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 9 RMS=6.25D-06 Max=2.28D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 9 RMS=1.40D-06 Max=4.89D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 5 RMS=2.73D-07 Max=1.10D-06 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=4.03D-08 Max=1.53D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-08 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 24.44 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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19677 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10698 0.30009 0.30764 Alpha virt. eigenvalues -- 0.31068 0.32313 0.34854 Condensed to atoms (all electrons): 1 2 3 1 S 4.870483 0.000000 0.000000 2 O 0.000000 6.564758 0.000000 3 O 0.000000 0.000000 6.564758 Mulliken charges: 1 1 S 1.129517 2 O -0.564758 3 O -0.564758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129517 2 O -0.564758 3 O -0.564758 APT charges: 1 1 S 1.168217 2 O -0.584108 3 O -0.584108 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168217 2 O -0.584108 3 O -0.584108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9409 Tot= 1.9409 N-N= 5.424306750300D+01 E-N=-8.904526049448D+01 KE=-7.645335521881D+00 Symmetry A1 KE=-3.813691605701D+00 Symmetry A2 KE=-4.431948298292D-01 Symmetry B1 KE=-6.627198616369D-01 Symmetry B2 KE=-2.725729224714D+00 Exact polarizability: 11.288 0.000 52.570 0.000 0.000 9.463 Approx polarizability: 8.350 0.000 60.489 0.000 0.000 8.523 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 --- -1.3220 -0.0809 -0.0013 0.0248 0.3690 0.6199 Low frequencies --- 224.4194 992.7240 1284.3022 Diagonal vibrational polarizability: 0.0000000 3.3448697 39.2426984 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 A1 A1 B2 Frequencies -- 224.4194 992.7240 1284.3022 Red. masses -- 20.3586 16.5851 20.8735 Frc consts -- 0.6041 9.6300 20.2852 IR Inten -- 73.0098 8.4638 205.0126 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 2 8 0.00 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 3 8 0.00 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 ------------------- - 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 -- 13.72021 197.84317 211.56338 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.31286 0.43779 0.40940 Rotational constants (GHZ): 131.53891 9.12208 8.53050 Zero-point vibrational energy 14962.0 (Joules/Mol) 3.57600 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.89 1428.31 1847.82 (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= -0.018476 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= -0.118614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 60.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.602 Vibrational 3.936 2.345 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.315159D+09 8.498529 19.568587 Total V=0 0.131750D+12 11.119749 25.604169 Vib (Bot) 0.365439D-02 -2.437186 -5.611827 Vib (Bot) 1 0.879755D+00 -0.055638 -0.128111 Vib (V=0) 0.152769D+01 0.184035 0.423755 Vib (V=0) 1 0.151191D+01 0.179527 0.413376 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428921D+04 3.632378 8.363858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000565 0.000000400 -0.000000693 2 8 0.000000283 -0.000000701 0.000000057 3 8 0.000000283 0.000000302 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000701 RMS 0.000000484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001754 RMS 0.000001057 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 0.54139 R2 0.00994 0.54139 A1 0.05948 0.05948 0.07089 ITU= 0 Eigenvalues --- 0.05659 0.53145 0.56562 Angle between quadratic step and forces= 23.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.06D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R2 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 A1 2.42849 0.00000 0.00000 -0.00003 -0.00003 2.42846 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.438617D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|O2S1|CJC415|26-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,0.5240562278,0.8954846305,0.19661869|O,0.8070700 65,1.8350569888,1.2012243731|O,0.807042327,-0.4443206494,-0.1147754435 ||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.1001378|RMSD=9.458e-011|RM SF=4.841e-007|ZeroPoint=0.0056987|Thermal=0.0091045|Dipole=-0.4408632, 0.3117455,-0.5399496|DipoleDeriv=0.773997,-0.1343477,0.2327179,-0.1343 477,1.5659853,0.3475459,0.2327179,0.3475459,1.1646677,-0.3869991,-0.10 69144,-0.216869,0.091181,-0.676865,-0.0732995,-0.1025025,-0.3967894,-0 .6884588,-0.3869954,0.2412626,-0.0158497,0.0431672,-0.8891199,-0.27424 72,-0.1302163,0.0492427,-0.4762075|Polar=10.6797491,0.4305528,41.94564 24,-0.7448561,18.4026347,20.696148|HyperPolar=6.9531166,-0.9423929,-37 .4567741,78.415079,1.630022,-21.5408512,-13.6004512,-12.5853245,-47.00 33731,-40.8030397|PG=C02V [C2(S1),SGV(O2)]|NImag=0||0.03701628,-0.0261 6741,0.71855929,0.04534216,0.37211552,0.28887637,-0.01851012,-0.073831 58,-0.07285313,0.02004733,-0.05683916,-0.24837438,-0.23621282,0.064248 82,0.26760382,-0.06304288,-0.26396147,-0.25534158,0.06983034,0.2594143 3,0.26380070,-0.01850630,0.09999906,0.02751086,-0.00153715,-0.00740976 ,-0.00678745,0.02004352,0.08300663,-0.47018486,-0.13590254,0.00958271, -0.01922940,0.00454706,-0.09258930,0.48941416,0.01770061,-0.10815389,- 0.03353492,0.00302282,-0.02320165,-0.00845912,-0.02072334,0.13135547,0 .04199417||0.00000057,-0.00000040,0.00000069,-0.00000028,0.00000070,-0 .00000006,-0.00000028,-0.00000030,-0.00000064|||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. 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 Fri Jan 26 13:05:28 2018.