Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5952. 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 16-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\SO2 PM6.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; ------- SO2 PM6 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.34596 0.89788 0. O 2.78596 0.89788 0. O 0.86528 2.25528 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 estimate D2E/DX2 ! ! R2 R(1,3) 1.44 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 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 1.345962 0.897877 0.000000 2 8 0 2.785962 0.897877 0.000000 3 8 0 0.865280 2.255281 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.440000 0.000000 3 O 1.440000 2.351928 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 0.415545 2 8 0 0.000000 -1.175964 -0.415545 3 8 0 0.000000 1.175964 -0.415545 --------------------------------------------------------------------- Rotational constants (GHZ): 45.7573338 11.4239775 9.1416363 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 54.5171636442 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) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A2) (B1) (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=2.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.858449161642E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9886 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.21389 -1.08023 -0.75364 -0.56279 -0.55834 Alpha occ. eigenvalues -- -0.53637 -0.44388 -0.43433 -0.37949 Alpha virt. eigenvalues -- -0.03964 0.03200 0.04155 0.22828 0.24113 Alpha virt. eigenvalues -- 0.24457 0.25418 0.29148 Condensed to atoms (all electrons): 1 2 3 1 S 4.775773 0.000000 0.000000 2 O 0.000000 6.612113 0.000000 3 O 0.000000 0.000000 6.612113 Mulliken charges: 1 1 S 1.224227 2 O -0.612113 3 O -0.612113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.224227 2 O -0.612113 3 O -0.612113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.2462 Tot= 4.2462 N-N= 5.451716364424D+01 E-N=-8.973422627242D+01 KE=-7.545849645612D+00 Symmetry A1 KE=-3.847632753348D+00 Symmetry A2 KE=-4.243370910240D-01 Symmetry B1 KE=-6.534086886308D-01 Symmetry B2 KE=-2.620471112609D+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 0.024285228 0.034362803 0.000000000 2 8 0.000269160 -0.025953177 0.000000000 3 8 -0.024554389 -0.008409627 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034362803 RMS 0.018612583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070623930 RMS 0.040775337 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 1.00547 R2 0.00000 1.00547 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.00547 1.00547 RFO step: Lambda=-1.85715044D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16468480 RMS(Int)= 0.03899544 Iteration 2 RMS(Cart)= 0.04736894 RMS(Int)= 0.00119082 Iteration 3 RMS(Cart)= 0.00120562 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72121 0.00027 0.00000 0.00026 0.00026 2.72147 R2 2.72121 0.00027 0.00000 0.00026 0.00026 2.72147 A1 1.91114 0.07062 0.00000 0.26296 0.26296 2.17410 Item Value Threshold Converged? Maximum Force 0.070624 0.000450 NO RMS Force 0.040775 0.000300 NO Maximum Displacement 0.211306 0.001800 NO RMS Displacement 0.209625 0.001200 NO Predicted change in Energy=-9.927852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.408017 0.985683 0.000000 2 8 0 2.835726 0.796877 0.000000 3 8 0 0.753462 2.268476 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.440139 0.000000 3 O 1.440139 2.549789 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 0.334905 2 8 0 0.000000 -1.274895 -0.334905 3 8 0 0.000000 1.274895 -0.334905 --------------------------------------------------------------------- Rotational constants (GHZ): 70.4455866 9.7197853 8.5412936 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 54.0760710328 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\SO2 PM6.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) (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=5.21D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.967595786662E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9872 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.017809520 0.025199888 0.000000000 2 8 -0.021109398 -0.003974559 0.000000000 3 8 0.003299878 -0.021225329 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025199888 RMS 0.014433837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020406126 RMS 0.019715152 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= -1.09D-02 DEPred=-9.93D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8888D-01 Trust test= 1.10D+00 RLast= 2.63D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.03648 R2 0.03101 1.03648 A1 0.07756 0.07756 0.19900 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18536 1.00547 1.08113 RFO step: Lambda=-2.33782863D-03 EMin= 1.85358108D-01 Quartic linear search produced a step of 0.67451. Iteration 1 RMS(Cart)= 0.14443687 RMS(Int)= 0.01128616 Iteration 2 RMS(Cart)= 0.01022395 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72147 -0.02041 0.00018 -0.03402 -0.03384 2.68763 R2 2.72147 -0.02041 0.00018 -0.03402 -0.03384 2.68763 A1 2.17410 0.01825 0.17737 0.02655 0.20392 2.37802 Item Value Threshold Converged? Maximum Force 0.020406 0.000450 NO RMS Force 0.019715 0.000300 NO Maximum Displacement 0.143945 0.001800 NO RMS Displacement 0.142625 0.001200 NO Predicted change in Energy=-8.141479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.461850 1.061855 0.000000 2 8 0 2.845505 0.732857 0.000000 3 8 0 0.689849 2.256324 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.422231 0.000000 3 O 1.422231 2.639661 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 0.264948 2 8 0 0.000000 -1.319830 -0.264948 3 8 0 0.000000 1.319830 -0.264948 --------------------------------------------------------------------- Rotational constants (GHZ): 112.5575908 9.0692021 8.3929496 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 54.0582709294 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\SO2 PM6.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=3.10D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.996249093890E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.006476591 0.009164164 0.000000000 2 8 -0.014738364 0.003545363 0.000000000 3 8 0.008261774 -0.012709527 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014738364 RMS 0.008065744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015158740 RMS 0.012377214 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.87D-03 DEPred=-8.14D-04 R= 3.52D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4853D-01 6.2838D-01 Trust test= 3.52D+00 RLast= 2.09D-01 DXMaxT set to 6.28D-01 The second derivative matrix: R1 R2 A1 R1 1.01985 R2 0.01438 1.01985 A1 0.14590 0.14590 0.13847 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09323 1.00547 1.07947 RFO step: Lambda=-3.62237802D-04 EMin= 9.32274336D-02 Quartic linear search produced a step of 0.37626. Iteration 1 RMS(Cart)= 0.04641391 RMS(Int)= 0.00139513 Iteration 2 RMS(Cart)= 0.00150170 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68763 -0.01516 -0.01273 -0.01217 -0.02490 2.66273 R2 2.68763 -0.01516 -0.01273 -0.01217 -0.02490 2.66273 A1 2.37802 -0.00011 0.07673 -0.00694 0.06978 2.44780 Item Value Threshold Converged? Maximum Force 0.015159 0.000450 NO RMS Force 0.012377 0.000300 NO Maximum Displacement 0.052310 0.001800 NO RMS Displacement 0.046023 0.001200 NO Predicted change in Energy=-2.760791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.481413 1.089536 0.000000 2 8 0 2.840045 0.715962 0.000000 3 8 0 0.675746 2.245537 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.409055 0.000000 3 O 1.409055 2.650243 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 0.239526 2 8 0 0.000000 -1.325121 -0.239526 3 8 0 0.000000 1.325121 -0.239526 --------------------------------------------------------------------- Rotational constants (GHZ): 137.7182465 8.9969224 8.4452097 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 54.1615432805 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\SO2 PM6.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=7.10D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100060843708 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001392874 0.001970872 0.000000000 2 8 -0.005550542 0.002445107 0.000000000 3 8 0.004157668 -0.004415978 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550542 RMS 0.002970196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006000169 RMS 0.005084948 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.36D-04 DEPred=-2.76D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.0568D+00 2.3449D-01 Trust test= 1.58D+00 RLast= 7.82D-02 DXMaxT set to 6.28D-01 The second derivative matrix: R1 R2 A1 R1 0.90261 R2 -0.10286 0.90261 A1 0.15411 0.15411 0.14224 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07656 0.86542 1.00547 RFO step: Lambda=-5.80164851D-05 EMin= 7.65645078D-02 Quartic linear search produced a step of 0.23216. Iteration 1 RMS(Cart)= 0.00587138 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66273 -0.00600 -0.00578 -0.00191 -0.00769 2.65504 R2 2.66273 -0.00600 -0.00578 -0.00191 -0.00769 2.65504 A1 2.44780 -0.00236 0.01620 -0.01547 0.00073 2.44853 Item Value Threshold Converged? Maximum Force 0.006000 0.000450 NO RMS Force 0.005085 0.000300 NO Maximum Displacement 0.006311 0.001800 NO RMS Displacement 0.005872 0.001200 NO Predicted change in Energy=-4.495886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.482132 1.090553 0.000000 2 8 0 2.836705 0.717561 0.000000 3 8 0 0.678368 2.242923 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404988 0.000000 3 O 1.404988 2.642943 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 0.238592 2 8 0 0.000000 -1.321472 -0.238592 3 8 0 0.000000 1.321472 -0.238592 --------------------------------------------------------------------- Rotational constants (GHZ): 138.7981174 9.0466879 8.4931172 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 54.2148157485 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\SO2 PM6.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=2.73D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100120005080 A.U. after 11 cycles NFock= 10 Conv=0.11D-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 0.000113275 0.000160280 0.000000000 2 8 -0.001652440 0.001047662 0.000000000 3 8 0.001539165 -0.001207941 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652440 RMS 0.000924651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001871276 RMS 0.001761134 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -5.92D-05 DEPred=-4.50D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.0568D+00 3.2681D-02 Trust test= 1.32D+00 RLast= 1.09D-02 DXMaxT set to 6.28D-01 The second derivative matrix: R1 R2 A1 R1 0.77420 R2 -0.23127 0.77420 A1 0.05984 0.05984 0.10586 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.09005 0.55875 1.00547 RFO step: Lambda=-1.40510556D-05 EMin= 9.00504992D-02 Quartic linear search produced a step of 0.43486. Iteration 1 RMS(Cart)= 0.00902076 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00003564 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65504 -0.00187 -0.00334 0.00126 -0.00209 2.65296 R2 2.65504 -0.00187 -0.00334 0.00126 -0.00209 2.65296 A1 2.44853 -0.00152 0.00032 -0.01231 -0.01199 2.43655 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.008788 0.001800 NO RMS Displacement 0.009033 0.001200 NO Predicted change in Energy=-1.303099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.479234 1.086453 0.000000 2 8 0 2.834952 0.721873 0.000000 3 8 0 0.683018 2.242710 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403884 0.000000 3 O 1.403884 2.635102 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 0.242358 2 8 0 0.000000 -1.317551 -0.242358 3 8 0 0.000000 1.317551 -0.242358 --------------------------------------------------------------------- Rotational constants (GHZ): 134.5187539 9.1006055 8.5239352 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 54.2410450709 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\SO2 PM6.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= 2 Cut=1.00D-07 Err=1.63D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135889643 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.000182303 -0.000257953 0.000000000 2 8 0.000026096 0.000174953 0.000000000 3 8 0.000156207 0.000083000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257953 RMS 0.000134310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466198 RMS 0.000269666 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= -1.59D-05 DEPred=-1.30D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.0568D+00 3.7037D-02 Trust test= 1.22D+00 RLast= 1.23D-02 DXMaxT set to 6.28D-01 The second derivative matrix: R1 R2 A1 R1 0.80433 R2 -0.20114 0.80433 A1 0.04940 0.04940 0.07046 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06145 0.61219 1.00547 RFO step: Lambda=-1.79343438D-06 EMin= 6.14529135D-02 Quartic linear search produced a step of 0.27401. Iteration 1 RMS(Cart)= 0.00493682 RMS(Int)= 0.00001441 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65296 -0.00002 -0.00057 0.00114 0.00057 2.65352 R2 2.65296 -0.00002 -0.00057 0.00114 0.00057 2.65352 A1 2.43655 -0.00047 -0.00328 -0.00401 -0.00729 2.42925 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.005048 0.001800 NO RMS Displacement 0.004942 0.001200 NO Predicted change in Energy=-1.717816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.477346 1.083782 0.000000 2 8 0 2.834675 0.724072 0.000000 3 8 0 0.685183 2.243182 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404183 0.000000 3 O 1.404183 2.632111 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 0.244811 2 8 0 0.000000 -1.316055 -0.244811 3 8 0 0.000000 1.316055 -0.244811 --------------------------------------------------------------------- Rotational constants (GHZ): 131.8363824 9.1213030 8.5310679 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 54.2441843352 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\SO2 PM6.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= 2 Cut=1.00D-07 Err=8.51D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137732286 A.U. after 11 cycles NFock= 10 Conv=0.23D-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 -0.000050395 -0.000071307 0.000000000 2 8 0.000099466 -0.000016834 0.000000000 3 8 -0.000049071 0.000088141 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099466 RMS 0.000055755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100459 RMS 0.000083229 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= -1.84D-06 DEPred=-1.72D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-03 DXNew= 1.0568D+00 2.2013D-02 Trust test= 1.07D+00 RLast= 7.34D-03 DXMaxT set to 6.28D-01 The second derivative matrix: R1 R2 A1 R1 0.80431 R2 -0.20116 0.80431 A1 0.06336 0.06336 0.07040 ITU= 1 1 1 1 Eigenvalues --- 0.05573 0.61781 1.00547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.30024671D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09462 -0.09462 Iteration 1 RMS(Cart)= 0.00052040 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65352 0.00010 0.00005 0.00020 0.00025 2.65377 R2 2.65352 0.00010 0.00005 0.00020 0.00025 2.65377 A1 2.42925 -0.00002 -0.00069 -0.00011 -0.00080 2.42845 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.489492D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 139.1859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.477346 1.083782 0.000000 2 8 0 2.834675 0.724072 0.000000 3 8 0 0.685183 2.243182 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404183 0.000000 3 O 1.404183 2.632111 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 0.244811 2 8 0 0.000000 -1.316055 -0.244811 3 8 0 0.000000 1.316055 -0.244811 --------------------------------------------------------------------- Rotational constants (GHZ): 131.8363824 9.1213030 8.5310679 ********************************************************************** 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 -- -1.19681 -1.12975 -0.74426 -0.56858 -0.55399 Alpha occ. eigenvalues -- -0.54774 -0.44873 -0.44787 -0.36030 Alpha virt. eigenvalues -- -0.02172 0.00738 0.10709 0.30027 0.30780 Alpha virt. eigenvalues -- 0.31083 0.32331 0.34868 Condensed to atoms (all electrons): 1 2 3 1 S 4.870652 0.000000 0.000000 2 O 0.000000 6.564674 0.000000 3 O 0.000000 0.000000 6.564674 Mulliken charges: 1 1 S 1.129348 2 O -0.564674 3 O -0.564674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129348 2 O -0.564674 3 O -0.564674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9378 Tot= 1.9378 N-N= 5.424418433523D+01 E-N=-8.904685629211D+01 KE=-7.645732700288D+00 Symmetry A1 KE=-3.813790357418D+00 Symmetry A2 KE=-4.432390256923D-01 Symmetry B1 KE=-6.627880604078D-01 Symmetry B2 KE=-2.725915256769D+00 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|O2S1|TP1414|16-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||SO2 PM6||0 ,1|S,1.4773463772,1.083781965,0.|O,2.8346745359,0.7240719648,0.|O,0.68 51833593,2.243182141,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-0.100 1377|RMSD=2.323e-009|RMSF=5.576e-005|Dipole=-0.4400084,-0.6225974,0.|P G=C02V [C2(S1),SGV(O2)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:53:09 2017. 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\SO2 PM6.chk" ------- SO2 PM6 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.4773463772,1.083781965,0. O,0,2.8346745359,0.7240719648,0. O,0,0.6851833593,2.243182141,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4042 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1859 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 1.477346 1.083782 0.000000 2 8 0 2.834675 0.724072 0.000000 3 8 0 0.685183 2.243182 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404183 0.000000 3 O 1.404183 2.632111 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 0.244811 2 8 0 0.000000 -1.316055 -0.244811 3 8 0 0.000000 1.316055 -0.244811 --------------------------------------------------------------------- Rotational constants (GHZ): 131.8363824 9.1213030 8.5310679 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 54.2441843352 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\SO2 PM6.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) = -0.100137732286 A.U. after 2 cycles NFock= 1 Conv=0.39D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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=2.34D-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=6.10D-04 Max=3.11D-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 -- -1.19681 -1.12975 -0.74426 -0.56858 -0.55399 Alpha occ. eigenvalues -- -0.54774 -0.44873 -0.44787 -0.36030 Alpha virt. eigenvalues -- -0.02172 0.00738 0.10709 0.30027 0.30780 Alpha virt. eigenvalues -- 0.31083 0.32331 0.34868 Condensed to atoms (all electrons): 1 2 3 1 S 4.870652 0.000000 0.000000 2 O 0.000000 6.564674 0.000000 3 O 0.000000 0.000000 6.564674 Mulliken charges: 1 1 S 1.129348 2 O -0.564674 3 O -0.564674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129348 2 O -0.564674 3 O -0.564674 APT charges: 1 1 S 1.167820 2 O -0.583909 3 O -0.583909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.167820 2 O -0.583909 3 O -0.583909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9378 Tot= 1.9378 N-N= 5.424418433523D+01 E-N=-8.904685629097D+01 KE=-7.645732699583D+00 Symmetry A1 KE=-3.813790357551D+00 Symmetry A2 KE=-4.432390254004D-01 Symmetry B1 KE=-6.627880603362D-01 Symmetry B2 KE=-2.725915256296D+00 Exact polarizability: 11.288 0.000 52.567 0.000 0.000 9.456 Approx polarizability: 8.351 0.000 60.494 0.000 0.000 8.516 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 --- -12.4881 -8.1677 -7.7725 -0.0013 0.0026 0.0036 Low frequencies --- 223.8731 992.8229 1284.6614 Diagonal vibrational polarizability: 0.0000000 3.3429295 39.3903614 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 -- 223.8731 992.8229 1284.6614 Red. masses -- 20.3610 16.5836 20.8745 Frc consts -- 0.6012 9.6310 20.2975 IR Inten -- 72.9315 8.4310 205.0083 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 -- 13.68925 197.86002 211.54927 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) 6.32714 0.43775 0.40943 Rotational constants (GHZ): 131.83638 9.12130 8.53107 Zero-point vibrational energy 14961.4 (Joules/Mol) 3.57587 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.10 1428.45 1848.34 (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= -0.018477 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090088 Sum of electronic and thermal Free Energies= -0.118615 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.714 8.307 60.038 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.599 Vibrational 3.936 2.346 2.053 Vibration 1 0.649 1.805 1.928 Q Log10(Q) Ln(Q) Total Bot 0.315297D+09 8.498719 19.569024 Total V=0 0.131779D+12 11.119847 25.604394 Vib (Bot) 0.366008D-02 -2.436509 -5.610270 Vib (Bot) 1 0.882108D+00 -0.054478 -0.125441 Vib (V=0) 0.152974D+01 0.184619 0.425100 Vib (V=0) 1 0.151396D+01 0.180114 0.414729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428441D+04 3.631891 8.362738 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050395 -0.000071308 0.000000000 2 8 0.000099467 -0.000016834 0.000000000 3 8 -0.000049072 0.000088142 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099467 RMS 0.000055756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100460 RMS 0.000083230 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.54161 R2 0.00993 0.54161 A1 0.05948 0.05948 0.07071 ITU= 0 Eigenvalues --- 0.05642 0.53168 0.56582 Angle between quadratic step and forces= 54.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051975 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65352 0.00010 0.00000 0.00027 0.00027 2.65379 R2 2.65352 0.00010 0.00000 0.00027 0.00027 2.65379 A1 2.42925 -0.00002 0.00000 -0.00080 -0.00080 2.42846 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.665505D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 139.1859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|O2S1|TP1414|16-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||SO2 P M6||0,1|S,1.4773463772,1.083781965,0.|O,2.8346745359,0.7240719648,0.|O ,0.6851833593,2.243182141,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=- 0.1001377|RMSD=3.927e-010|RMSF=5.576e-005|ZeroPoint=0.0056985|Thermal= 0.0091051|Dipole=-0.4400084,-0.6225974,0.|DipoleDeriv=1.5623759,-0.289 1494,0.,-0.2891494,1.3575896,0.,0.,0.,0.5834946,-0.9225857,0.2924151,0 .,-0.1034085,-0.5373965,0.,0.,0.,-0.2917457,-0.6397899,-0.0032652,0.,0 .3925584,-0.8201923,0.,0.,0.,-0.2917457|Polar=38.2070684,-20.3195151,2 3.8160331,0.,0.,11.2880621|HyperPolar=-98.3033177,1.8434735,52.5177312 ,-66.6285797,0.,0.,0.,2.8124291,3.9794951,0.|PG=C02V [C2(S1),SGV(O2)]| NImag=0||0.65981142,-0.38804514,0.38498344,0.,0.,-0.00009441,-0.477682 03,0.15869269,0.,0.49562193,0.12469156,-0.04471548,0.,-0.15110522,0.05 598888,0.,0.,0.00004719,0.,0.,-0.00004187,-0.18212940,0.22935224,0.,-0 .01793999,0.02641377,0.,0.20006947,0.26335337,-0.34026811,0.,-0.007587 44,-0.01127323,0.,-0.25576583,0.35154134,0.,0.,0.00004719,0.,0.,-0.000 00530,0.,0.,-0.00004187||0.00005040,0.00007131,0.,-0.00009947,0.000016 83,0.,0.00004907,-0.00008814,0.|||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 15:53:13 2017.