Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1388. 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 18-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\opt of so2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.03593 0.32934 0. O -1.30365 1.60351 0. O -1.20379 -1.11857 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 estimate D2E/DX2 ! ! R2 R(1,3) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2269 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.035928 0.329341 0.000000 2 8 0 -1.303650 1.603505 0.000000 3 8 0 -1.203794 -1.118572 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.469600 0.000000 3 O 1.670000 2.723908 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.393508 0.000000 2 8 0 1.347210 -0.193646 0.000000 3 8 0 -1.347210 -0.593369 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3725624 8.4804763 7.2986375 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 52.6441906626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=2.97D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.515755808620E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.16076 -0.99593 -0.78082 -0.57147 -0.53854 Alpha occ. eigenvalues -- -0.51932 -0.41581 -0.41396 -0.38774 Alpha virt. eigenvalues -- -0.07179 -0.01313 0.03265 0.16699 0.18897 Alpha virt. eigenvalues -- 0.19195 0.19279 0.22958 Condensed to atoms (all electrons): 1 2 3 1 S 4.838536 0.000000 0.000000 2 O 0.000000 6.537978 0.000000 3 O 0.000000 0.000000 6.623486 Mulliken charges: 1 1 S 1.161464 2 O -0.537978 3 O -0.623486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.161464 2 O -0.537978 3 O -0.623486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5672 Y= 3.7774 Z= 0.0000 Tot= 3.8197 N-N= 5.264419066262D+01 E-N=-8.656959615269D+01 KE=-7.253228125255D+00 Symmetry A' KE=-6.249771670081D+00 Symmetry A" KE=-1.003456455175D+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 0.102679317 -0.089986325 0.000000000 2 8 -0.025619308 -0.040581694 0.000000000 3 8 -0.077060009 0.130568019 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.130568019 RMS 0.069864994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151602053 RMS 0.091856803 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 0.87694 R2 0.00000 0.39757 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.39757 0.87694 RFO step: Lambda=-5.35214847D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.09533697 RMS(Int)= 0.05549003 Iteration 2 RMS(Cart)= 0.04389478 RMS(Int)= 0.00011381 Iteration 3 RMS(Cart)= 0.00013875 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.04795 0.00000 -0.04541 -0.04541 2.73174 R2 3.15584 -0.15160 0.00000 -0.29611 -0.29611 2.85973 A1 2.09836 0.00553 0.00000 0.01605 0.01605 2.11441 Item Value Threshold Converged? Maximum Force 0.151602 0.000450 NO RMS Force 0.091857 0.000300 NO Maximum Displacement 0.180508 0.001800 NO RMS Displacement 0.138571 0.001200 NO Predicted change in Energy=-2.879077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.999268 0.284000 0.000000 2 8 0 -1.307536 1.553325 0.000000 3 8 0 -1.236568 -1.023051 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.445572 0.000000 3 O 1.513306 2.577354 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.363730 0.000000 2 8 0 1.286835 -0.294856 0.000000 3 8 0 -1.286835 -0.432605 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 59.9258168 9.5078528 8.2059014 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.6687789324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\opt of so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999187 0.000000 0.000000 0.040321 Ang= 4.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=5.03D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.885785842622E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9881 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 0.061312996 -0.044516483 0.000000000 2 8 -0.017431137 -0.017999205 0.000000000 3 8 -0.043881858 0.062515687 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.062515687 RMS 0.036821861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076111454 RMS 0.047294310 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= -3.70D-02 DEPred=-2.88D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.29D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.85817 R2 -0.05026 0.26559 A1 0.01742 0.05431 0.25656 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20320 0.31445 0.86268 RFO step: Lambda=-2.37414832D-03 EMin= 2.03202242D-01 Quartic linear search produced a step of 0.60851. Iteration 1 RMS(Cart)= 0.09915124 RMS(Int)= 0.00430537 Iteration 2 RMS(Cart)= 0.00519213 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73174 -0.02415 -0.02763 -0.00825 -0.03588 2.69586 R2 2.85973 -0.07611 -0.18019 -0.01364 -0.19383 2.66591 A1 2.11441 0.01828 0.00977 0.09725 0.10702 2.22143 Item Value Threshold Converged? Maximum Force 0.076111 0.000450 NO RMS Force 0.047294 0.000300 NO Maximum Displacement 0.123039 0.001800 NO RMS Displacement 0.098953 0.001200 NO Predicted change in Energy=-1.210780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.934159 0.256379 0.000000 2 8 0 -1.332309 1.549794 0.000000 3 8 0 -1.276905 -0.991898 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.426585 0.000000 3 O 1.410737 2.542295 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.314978 0.000000 2 8 0 1.271022 -0.332824 0.000000 3 8 0 -1.271022 -0.297133 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 79.6585309 9.7769029 8.7081115 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2920626626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\opt of so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 0.000000 0.000000 0.029611 Ang= 3.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=6.23D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.983943225036E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9871 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 0.012713010 0.014203880 0.000000000 2 8 -0.009786478 -0.005968947 0.000000000 3 8 -0.002926532 -0.008234933 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014203880 RMS 0.007966269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017131435 RMS 0.011826392 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= -9.82D-03 DEPred=-1.21D-02 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 8.4853D-01 6.7290D-01 Trust test= 8.11D-01 RLast= 2.24D-01 DXMaxT set to 6.73D-01 The second derivative matrix: R1 R2 A1 R1 0.83794 R2 -0.05870 0.50306 A1 0.03816 0.12489 0.24975 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.19335 0.54896 0.84844 RFO step: Lambda=-1.26703647D-03 EMin= 1.93352588D-01 Quartic linear search produced a step of 0.05163. Iteration 1 RMS(Cart)= 0.05116105 RMS(Int)= 0.00144762 Iteration 2 RMS(Cart)= 0.00144081 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69586 -0.00954 -0.00185 -0.01313 -0.01498 2.68088 R2 2.66591 0.00592 -0.01001 0.00338 -0.00662 2.65928 A1 2.22143 0.01713 0.00553 0.06685 0.07238 2.29381 Item Value Threshold Converged? Maximum Force 0.017131 0.000450 NO RMS Force 0.011826 0.000300 NO Maximum Displacement 0.061330 0.001800 NO RMS Displacement 0.050580 0.001200 NO Predicted change in Energy=-6.914723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.901705 0.258716 0.000000 2 8 0 -1.349192 1.565362 0.000000 3 8 0 -1.292476 -1.009803 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.418659 0.000000 3 O 1.407231 2.575789 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.290592 0.000000 2 8 0 1.287820 -0.304483 0.000000 3 8 0 -1.287820 -0.276700 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 93.5805561 9.5244298 8.6446008 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2758693945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\opt of so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001463 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=5.53D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.994479912775E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 0.007065013 0.010489862 0.000000000 2 8 -0.005866348 -0.004337610 0.000000000 3 8 -0.001198665 -0.006152252 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010489862 RMS 0.005296409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009956317 RMS 0.007389952 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-03 DEPred=-6.91D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 1.1317D+00 2.2263D-01 Trust test= 1.52D+00 RLast= 7.42D-02 DXMaxT set to 6.73D-01 The second derivative matrix: R1 R2 A1 R1 0.78925 R2 -0.01944 0.49615 A1 0.11650 0.05377 0.12816 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10023 0.50382 0.80951 RFO step: Lambda=-1.98212893D-05 EMin= 1.00228699D-01 Quartic linear search produced a step of 1.85189. Iteration 1 RMS(Cart)= 0.09242059 RMS(Int)= 0.00485602 Iteration 2 RMS(Cart)= 0.00481864 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68088 -0.00628 -0.02774 -0.00087 -0.02861 2.65227 R2 2.65928 0.00503 -0.01227 0.00625 -0.00602 2.65326 A1 2.29381 0.00996 0.13404 -0.00118 0.13286 2.42667 Item Value Threshold Converged? Maximum Force 0.009956 0.000450 NO RMS Force 0.007390 0.000300 NO Maximum Displacement 0.113146 0.001800 NO RMS Displacement 0.090617 0.001200 NO Predicted change in Energy=-4.982409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.841830 0.264204 0.000000 2 8 0 -1.380524 1.589746 0.000000 3 8 0 -1.321018 -1.039675 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403518 0.000000 3 O 1.404047 2.630094 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245589 0.000000 2 8 0 1.315047 -0.244835 0.000000 3 8 0 -1.315047 -0.246344 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.0018144 9.1352959 8.5397818 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2520658939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\opt of so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005239 Ang= -0.60 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=9.13D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136724600 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 -0.000283351 -0.000504563 0.000000000 2 8 0.000219688 0.000917248 0.000000000 3 8 0.000063664 -0.000412685 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917248 RMS 0.000394242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938494 RMS 0.000607853 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.89D-04 DEPred=-4.98D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.1317D+00 4.0813D-01 Trust test= 1.38D+00 RLast= 1.36D-01 DXMaxT set to 6.73D-01 The second derivative matrix: R1 R2 A1 R1 0.80258 R2 -0.01263 0.46519 A1 0.11793 0.05312 0.10086 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07399 0.47273 0.82191 RFO step: Lambda=-1.52125841D-06 EMin= 7.39896059D-02 Quartic linear search produced a step of 0.00323. Iteration 1 RMS(Cart)= 0.00110895 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65227 0.00094 -0.00009 0.00114 0.00105 2.65332 R2 2.65326 0.00041 -0.00002 0.00082 0.00080 2.65406 A1 2.42667 0.00025 0.00043 0.00046 0.00089 2.42756 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.001316 0.001800 YES RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-7.641419D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.841554 0.264166 0.000000 2 8 0 -1.380669 1.590442 0.000000 3 8 0 -1.321150 -1.040333 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404074 0.000000 3 O 1.404470 2.631448 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245383 0.000000 2 8 0 1.315724 -0.244815 0.000000 3 8 0 -1.315724 -0.245950 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2225057 9.1258992 8.5325042 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2446684448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\opt of so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000067 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=8.02D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137649533 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 -0.000014172 -0.000373681 0.000000000 2 8 0.000074156 0.000300208 0.000000000 3 8 -0.000059984 0.000073473 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373681 RMS 0.000164809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307915 RMS 0.000190362 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -9.25D-07 DEPred=-7.64D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.59D-03 DXMaxT set to 6.73D-01 The second derivative matrix: R1 R2 A1 R1 0.56046 R2 -0.00427 0.56271 A1 0.05147 0.05750 0.08283 ITU= 0 1 1 1 Eigenvalues --- 0.07060 0.56516 0.57024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.51415174D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26176 -0.26176 Iteration 1 RMS(Cart)= 0.00061064 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65332 0.00031 0.00027 0.00020 0.00048 2.65379 R2 2.65406 -0.00009 0.00021 -0.00045 -0.00024 2.65383 A1 2.42756 0.00008 0.00023 0.00055 0.00078 2.42834 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000190 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-1.135264D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.089 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.841554 0.264166 0.000000 2 8 0 -1.380669 1.590442 0.000000 3 8 0 -1.321150 -1.040333 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404074 0.000000 3 O 1.404470 2.631448 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245383 0.000000 2 8 0 1.315724 -0.244815 0.000000 3 8 0 -1.315724 -0.245950 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2225057 9.1258992 8.5325042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19689 -1.12965 -0.74430 -0.56858 -0.55394 Alpha occ. eigenvalues -- -0.54779 -0.44874 -0.44788 -0.36036 Alpha virt. eigenvalues -- -0.02178 0.00746 0.10689 0.30003 0.30759 Alpha virt. eigenvalues -- 0.31064 0.32305 0.34851 Condensed to atoms (all electrons): 1 2 3 1 S 4.870297 0.000000 0.000000 2 O 0.000000 6.564748 0.000000 3 O 0.000000 0.000000 6.564955 Mulliken charges: 1 1 S 1.129703 2 O -0.564748 3 O -0.564955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129703 2 O -0.564748 3 O -0.564955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= 1.9740 Z= 0.0000 Tot= 1.9740 N-N= 5.424466844476D+01 E-N=-8.904785580364D+01 KE=-7.645493920378D+00 Symmetry A' KE=-6.539540417091D+00 Symmetry A" KE=-1.105953503287D+00 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|O2S1|DP2615|18-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-1.8415538459,0.264165573,0.|O,-1.3806691104,1.590441 7904,0.|O,-1.3211496937,-1.0403330235,0.||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-0.1001376|RMSD=5.634e-009|RMSF=1.648e-004|Dipole=-0.776444 ,-0.0167331,0.|PG=CS [SG(O2S1)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 15:09:40 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\opt of so2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.8415538459,0.264165573,0. O,0,-1.3806691104,1.5904417904,0. O,0,-1.3211496937,-1.0403330235,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.089 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 -1.841554 0.264166 0.000000 2 8 0 -1.380669 1.590442 0.000000 3 8 0 -1.321150 -1.040333 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404074 0.000000 3 O 1.404470 2.631448 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.245383 0.000000 2 8 0 1.315724 -0.244815 0.000000 3 8 0 -1.315724 -0.245950 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2225057 9.1258992 8.5325042 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2446684448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\opt of so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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) = -0.100137649533 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.12D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.57D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.33D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.27D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.55D-06 Max=6.96D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.27D-07 Max=1.53D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.81D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.35D-09 Max=2.65D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19689 -1.12965 -0.74430 -0.56858 -0.55394 Alpha occ. eigenvalues -- -0.54779 -0.44874 -0.44788 -0.36036 Alpha virt. eigenvalues -- -0.02178 0.00746 0.10689 0.30003 0.30759 Alpha virt. eigenvalues -- 0.31064 0.32305 0.34851 Condensed to atoms (all electrons): 1 2 3 1 S 4.870297 0.000000 0.000000 2 O 0.000000 6.564748 0.000000 3 O 0.000000 0.000000 6.564955 Mulliken charges: 1 1 S 1.129703 2 O -0.564748 3 O -0.564955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129703 2 O -0.564748 3 O -0.564955 APT charges: 1 1 S 1.264015 2 O -0.631843 3 O -0.632171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.264015 2 O -0.631843 3 O -0.632171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= 1.9740 Z= 0.0000 Tot= 1.9740 N-N= 5.424466844476D+01 E-N=-8.904785580061D+01 KE=-7.645493920705D+00 Symmetry A' KE=-6.539540417584D+00 Symmetry A" KE=-1.105953503122D+00 Exact polarizability: 44.150 0.019 10.201 0.000 0.000 7.693 Approx polarizability: 50.644 0.022 8.659 0.000 0.000 6.320 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.2822 -8.5309 -0.0016 -0.0012 0.0007 10.9045 Low frequencies --- 224.5675 993.0438 1284.4192 Diagonal vibrational polarizability: 3.4200394 34.1503714 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A' Frequencies -- 224.5662 993.0438 1284.4192 Red. masses -- 20.3562 16.5868 20.8723 Frc consts -- 0.6048 9.6372 20.2878 IR Inten -- 63.1772 16.0075 209.6569 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 2 8 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 3 8 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.75329 197.76037 211.51366 X 1.00000 -0.00046 0.00000 Y 0.00046 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.29768 0.43797 0.40950 Rotational constants (GHZ): 131.22251 9.12590 8.53250 Zero-point vibrational energy 14965.5 (Joules/Mol) 3.57683 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.10 1428.77 1847.99 (Kelvin) Zero-point correction= 0.005700 (Hartree/Particle) Thermal correction to Energy= 0.009106 Thermal correction to Enthalpy= 0.010050 Thermal correction to Gibbs Free Energy= -0.019130 Sum of electronic and zero-point Energies= -0.094438 Sum of electronic and thermal Energies= -0.091032 Sum of electronic and thermal Enthalpies= -0.090088 Sum of electronic and thermal Free Energies= -0.119268 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.714 8.306 61.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.981 Vibrational 3.936 2.344 2.047 Vibration 1 0.649 1.804 1.922 Q Log10(Q) Ln(Q) Total Bot 0.629746D+09 8.799165 20.260827 Total V=0 0.263631D+12 11.420997 26.297817 Vib (Bot) 0.364787D-02 -2.437961 -5.613612 Vib (Bot) 1 0.879125D+00 -0.055949 -0.128828 Vib (V=0) 0.152711D+01 0.183871 0.423379 Vib (V=0) 1 0.151137D+01 0.179370 0.413014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858595D+04 3.933789 9.057883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014174 -0.000373682 0.000000000 2 8 0.000074157 0.000300210 0.000000000 3 8 -0.000059982 0.000073472 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373682 RMS 0.000164810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000307917 RMS 0.000190363 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 0.54200 R2 0.00997 0.54119 A1 0.05956 0.05950 0.07114 ITU= 0 Eigenvalues --- 0.05682 0.53162 0.56590 Angle between quadratic step and forces= 46.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068140 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65332 0.00031 0.00000 0.00047 0.00047 2.65379 R2 2.65406 -0.00009 0.00000 -0.00027 -0.00027 2.65379 A1 2.42756 0.00008 0.00000 0.00089 0.00089 2.42845 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000190 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000681 0.001200 YES Predicted change in Energy=-1.193334D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.089 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|O2S1|DP2615|18-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-1.8415538459,0.264165573,0.|O,-1.3806691104,1.5 904417904,0.|O,-1.3211496937,-1.0403330235,0.||Version=EM64W-G09RevD.0 1|State=1-A'|HF=-0.1001376|RMSD=9.122e-010|RMSF=1.648e-004|ZeroPoint=0 .0057|Thermal=0.0091056|Dipole=-0.776444,-0.0167331,0.|DipoleDeriv=1.1 364848,-0.0157572,0.,-0.0163304,1.8308023,0.,0.,0.,0.8247586,-0.561464 2,-0.2243609,0.,-0.0551816,-0.9217747,0.,0.,0.,-0.4122906,-0.5750205,0 .2401182,0.,0.0715116,-0.909028,0.,0.,0.,-0.4124652|Polar=10.2183248,- 0.7722781,44.1325521,0.,0.,7.6934152|HyperPolar=-14.9342235,3.7558391, -90.2805868,-5.9754308,0.,0.,0.,2.1724891,0.0480947,0.|PG=CS [SG(O2S1) ]|NImag=0||0.11176155,-0.01826869,0.93299172,0.,0.,-0.00002444,-0.0487 7045,-0.16478024,0.,0.05338543,-0.13078514,-0.47394198,0.,0.14733776,0 .49860839,0.,0.,0.00008726,0.,0.,-0.00010365,-0.06299139,0.18304892,0. ,-0.00461482,-0.01655271,0.,0.06760636,0.14905382,-0.45904957,0.,0.017 44245,-0.02466650,0.,-0.16649617,0.48371598,0.,0.,-0.00006287,0.,0.,0. 00001641,0.,0.,0.00004648||0.00001417,0.00037368,0.,-0.00007416,-0.000 30021,0.,0.00005998,-0.00007347,0.|||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 15:10:08 2017.