Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10056. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3so2.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 1.62046 -0.12223 -0.43737 O 0.7946 0.81517 -1.21496 O 1.88495 -1.5103 -0.63151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 estimate D2E/DX2 ! ! R2 R(1,3) 1.4263 estimate D2E/DX2 ! ! A1 A(2,1,3) 130.699 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 1.620464 -0.122232 -0.437368 2 8 0 0.794603 0.815174 -1.214964 3 8 0 1.884946 -1.510297 -0.631505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.471541 0.000000 3 O 1.426311 2.633835 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 0.302335 0.000000 2 8 0 1.315802 -0.356525 0.000000 3 8 0 -1.315802 -0.248145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 86.6046251 9.1075484 8.2409143 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 53.8253513630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 11 Cut=1.00D-07 Err=6.61D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.961256183993E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-09 -V/T= 0.9872 ********************************************************************** 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 -- -1.18247 -1.09585 -0.75608 -0.55888 -0.55765 Alpha occ. eigenvalues -- -0.53906 -0.44220 -0.44085 -0.37127 Alpha virt. eigenvalues -- -0.03735 0.00468 0.08029 0.25417 0.26769 Alpha virt. eigenvalues -- 0.27119 0.27752 0.30966 Condensed to atoms (all electrons): 1 2 3 1 S 4.841080 0.000000 0.000000 2 O 0.000000 6.590478 0.000000 3 O 0.000000 0.000000 6.568442 Mulliken charges: 1 1 S 1.158920 2 O -0.590478 3 O -0.568442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.158920 2 O -0.590478 3 O -0.568442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1366 Y= 2.6307 Z= 0.0000 Tot= 2.6342 N-N= 5.382535136299D+01 E-N=-8.842972935894D+01 KE=-7.524628905357D+00 Symmetry A' KE=-6.451930538066D+00 Symmetry A" KE=-1.072698367291D+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 -0.028245057 0.018938747 -0.031939558 2 8 0.030210753 -0.033069606 0.028942805 3 8 -0.001965697 0.014130859 0.002996753 ------------------------------------------------------------------- Cartesian Forces: Max 0.033069606 RMS 0.024113378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053315101 RMS 0.031962779 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 0.86930 R2 0.00000 1.07344 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.86930 1.07344 RFO step: Lambda=-3.49762998D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02885151 RMS(Int)= 0.00010476 Iteration 2 RMS(Cart)= 0.00013416 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78081 -0.05332 0.00000 -0.06109 -0.06109 2.71972 R2 2.69534 -0.01452 0.00000 -0.01349 -0.01349 2.68185 A1 2.28113 0.00338 0.00000 0.01332 0.01332 2.29445 Item Value Threshold Converged? Maximum Force 0.053315 0.000450 NO RMS Force 0.031963 0.000300 NO Maximum Displacement 0.024857 0.001800 NO RMS Displacement 0.028893 0.001200 NO Predicted change in Energy=-1.755969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.611859 -0.119136 -0.448187 2 8 0 0.805554 0.802020 -1.204947 3 8 0 1.882599 -1.500239 -0.630702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.439216 0.000000 3 O 1.419175 2.605797 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 0.293749 0.000000 2 8 0 1.302671 -0.318126 0.000000 3 8 0 -1.302671 -0.269372 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 91.6034561 9.3060800 8.4478546 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 54.0620218261 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000000 0.000000 -0.010172 Ang= -1.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=1.86D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.987857605943E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 -0.015099428 0.007688569 -0.018066743 2 8 0.015230899 -0.015127703 0.015220841 3 8 -0.000131472 0.007439134 0.002845902 ------------------------------------------------------------------- Cartesian Forces: Max 0.018066743 RMS 0.012335463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026218619 RMS 0.016158190 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.66D-03 DEPred=-1.76D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 5.0454D-01 1.9188D-01 Trust test= 1.51D+00 RLast= 6.40D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.48880 R2 -0.11155 1.04104 A1 0.09441 0.02494 0.25126 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21374 0.50458 1.06278 RFO step: Lambda=-2.62120881D-04 EMin= 2.13739013D-01 Quartic linear search produced a step of 0.92615. Iteration 1 RMS(Cart)= 0.03606081 RMS(Int)= 0.00068440 Iteration 2 RMS(Cart)= 0.00081297 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71972 -0.02622 -0.05657 -0.00295 -0.05952 2.66020 R2 2.68185 -0.00763 -0.01249 -0.00167 -0.01416 2.66769 A1 2.29445 0.00613 0.01234 0.03320 0.04554 2.33999 Item Value Threshold Converged? Maximum Force 0.026219 0.000450 NO RMS Force 0.016158 0.000300 NO Maximum Displacement 0.040910 0.001800 NO RMS Displacement 0.036006 0.001200 NO Predicted change in Energy=-1.083181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.597272 -0.122005 -0.469836 2 8 0 0.815670 0.799824 -1.191641 3 8 0 1.887072 -1.495174 -0.622360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.407719 0.000000 3 O 1.411681 2.595958 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 0.275003 0.000000 2 8 0 1.297969 -0.269926 0.000000 3 8 0 -1.297969 -0.280081 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 104.4784972 9.3771159 8.6048193 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 54.2649705090 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000000 0.000000 -0.010325 Ang= -1.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=3.10D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.998746487125E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -0.000450503 -0.004986580 -0.002663868 2 8 -0.000405733 0.002795293 0.000569091 3 8 0.000856236 0.002191286 0.002094777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004986580 RMS 0.002366203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006060749 RMS 0.003855972 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= -1.09D-03 DEPred=-1.08D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 5.0454D-01 2.2881D-01 Trust test= 1.01D+00 RLast= 7.63D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.63358 R2 -0.11884 1.02975 A1 0.17667 0.04525 0.24657 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16945 0.67777 1.06268 RFO step: Lambda=-1.51607558D-04 EMin= 1.69454829D-01 Quartic linear search produced a step of 0.10975. Iteration 1 RMS(Cart)= 0.01983137 RMS(Int)= 0.00023531 Iteration 2 RMS(Cart)= 0.00023867 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.74D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66020 0.00176 -0.00653 0.00056 -0.00597 2.65423 R2 2.66769 -0.00218 -0.00155 -0.00252 -0.00407 2.66362 A1 2.33999 0.00606 0.00500 0.02427 0.02926 2.36925 Item Value Threshold Converged? Maximum Force 0.006061 0.000450 NO RMS Force 0.003856 0.000300 NO Maximum Displacement 0.020238 0.001800 NO RMS Displacement 0.019747 0.001200 NO Predicted change in Energy=-8.945550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.591137 -0.127150 -0.480546 2 8 0 0.816526 0.807245 -1.187416 3 8 0 1.892351 -1.497450 -0.615876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404558 0.000000 3 O 1.409527 2.606852 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 0.264979 0.000000 2 8 0 1.303409 -0.258382 0.000000 3 8 0 -1.303409 -0.271576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 112.5347008 9.2988960 8.5891618 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 54.2680106198 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000529 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100014859621 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 0.000901694 -0.004992644 -0.000767922 2 8 -0.001396714 0.003241479 -0.000640434 3 8 0.000495020 0.001751165 0.001408355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004992644 RMS 0.002223423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004035840 RMS 0.003154018 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= -1.40D-04 DEPred=-8.95D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.0454D-01 9.0433D-02 Trust test= 1.57D+00 RLast= 3.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.71921 R2 -0.08942 1.00405 A1 0.08362 0.10599 0.10100 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07506 0.71253 1.03668 RFO step: Lambda=-4.72611175D-05 EMin= 7.50567145D-02 Quartic linear search produced a step of 1.71115. Iteration 1 RMS(Cart)= 0.03781363 RMS(Int)= 0.00082952 Iteration 2 RMS(Cart)= 0.00081970 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65423 0.00325 -0.01022 0.00722 -0.00300 2.65123 R2 2.66362 -0.00173 -0.00696 -0.00091 -0.00788 2.65574 A1 2.36925 0.00404 0.05008 0.00509 0.05516 2.42442 Item Value Threshold Converged? Maximum Force 0.004036 0.000450 NO RMS Force 0.003154 0.000300 NO Maximum Displacement 0.036877 0.001800 NO RMS Displacement 0.037521 0.001200 NO Predicted change in Energy=-1.004735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.580391 -0.138021 -0.500060 2 8 0 0.817113 0.822716 -1.180288 3 8 0 1.902508 -1.502050 -0.603489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.402968 0.000000 3 O 1.405358 2.629699 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 0.246397 0.000000 2 8 0 1.314845 -0.242992 0.000000 3 8 0 -1.314845 -0.249803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.1448563 9.1380393 8.5385130 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 54.2492309388 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001148 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=4.63D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100134274464 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 0.000956136 -0.001965139 0.000541828 2 8 -0.000844429 0.001190262 -0.000700659 3 8 -0.000111707 0.000774877 0.000158831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965139 RMS 0.000961965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614199 RMS 0.001054303 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= -1.19D-04 DEPred=-1.00D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 5.0454D-01 1.6741D-01 Trust test= 1.19D+00 RLast= 5.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.57928 R2 -0.08004 0.99774 A1 0.04975 0.12104 0.08726 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06444 0.57427 1.02557 RFO step: Lambda=-3.93078508D-06 EMin= 6.44400393D-02 Quartic linear search produced a step of 0.10475. Iteration 1 RMS(Cart)= 0.00346138 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65123 0.00161 -0.00031 0.00254 0.00223 2.65345 R2 2.65574 -0.00079 -0.00083 -0.00035 -0.00117 2.65457 A1 2.42442 0.00033 0.00578 -0.00121 0.00457 2.42899 Item Value Threshold Converged? Maximum Force 0.001614 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.003482 0.001800 NO RMS Displacement 0.003460 0.001200 NO Predicted change in Energy=-2.907315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579774 -0.139351 -0.501468 2 8 0 0.816800 0.824558 -1.179978 3 8 0 1.903439 -1.502562 -0.602391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404147 0.000000 3 O 1.404738 2.632467 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 0.244943 0.000000 2 8 0 1.316233 -0.244096 0.000000 3 8 0 -1.316233 -0.245789 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6945222 9.1188338 8.5283136 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 54.2409969359 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000910 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=3.95D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137552455 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 0.000201637 -0.000516381 0.000072730 2 8 -0.000084385 0.000081563 -0.000085246 3 8 -0.000117252 0.000434818 0.000012516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516381 RMS 0.000244178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449878 RMS 0.000275039 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= -3.28D-06 DEPred=-2.91D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-03 DXNew= 5.0454D-01 1.5654D-02 Trust test= 1.13D+00 RLast= 5.22D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.55627 R2 0.02925 0.92247 A1 0.05823 0.14820 0.09485 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06353 0.55802 0.95204 RFO step: Lambda=-2.08004845D-07 EMin= 6.35265229D-02 Quartic linear search produced a step of 0.10204. Iteration 1 RMS(Cart)= 0.00022325 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65345 0.00014 0.00023 0.00007 0.00029 2.65375 R2 2.65457 -0.00045 -0.00012 -0.00036 -0.00048 2.65409 A1 2.42899 -0.00006 0.00047 -0.00056 -0.00010 2.42889 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000275 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.323298D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4047 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 139.1708 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579774 -0.139351 -0.501468 2 8 0 0.816800 0.824558 -1.179978 3 8 0 1.903439 -1.502562 -0.602391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404147 0.000000 3 O 1.404738 2.632467 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 0.244943 0.000000 2 8 0 1.316233 -0.244096 0.000000 3 8 0 -1.316233 -0.245789 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6945222 9.1188338 8.5283136 ********************************************************************** 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 -- -1.19665 -1.12960 -0.74433 -0.56850 -0.55391 Alpha occ. eigenvalues -- -0.54780 -0.44868 -0.44783 -0.36035 Alpha virt. eigenvalues -- -0.02181 0.00732 0.10700 0.30006 0.30762 Alpha virt. eigenvalues -- 0.31065 0.32312 0.34849 Condensed to atoms (all electrons): 1 2 3 1 S 4.870578 0.000000 0.000000 2 O 0.000000 6.564557 0.000000 3 O 0.000000 0.000000 6.564865 Mulliken charges: 1 1 S 1.129422 2 O -0.564557 3 O -0.564865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129422 2 O -0.564557 3 O -0.564865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 1.9695 Z= 0.0000 Tot= 1.9695 N-N= 5.424099693585D+01 E-N=-8.904200934983D+01 KE=-7.644989702800D+00 Symmetry A' KE=-6.539167115814D+00 Symmetry A" KE=-1.105822586986D+00 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|O2S1|DK1814|02-Feb-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,1.5797743161,-0.1393513574,-0.5014681896|O,0.81679950 19,0.8245584892,-1.1799782644|O,1.9034391821,-1.5025621318,-0.60239054 6||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001376|RMSD=8.235e-009|R MSF=2.442e-004|Dipole=0.3471242,0.3164468,0.616256|PG=CS [SG(O2S1)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 11:51:48 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3so2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.5797743161,-0.1393513574,-0.5014681896 O,0,0.8167995019,0.8245584892,-1.1799782644 O,0,1.9034391821,-1.5025621318,-0.602390546 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) 1.4047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1708 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 1.579774 -0.139351 -0.501468 2 8 0 0.816800 0.824558 -1.179978 3 8 0 1.903439 -1.502562 -0.602391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404147 0.000000 3 O 1.404738 2.632467 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 0.244943 0.000000 2 8 0 1.316233 -0.244096 0.000000 3 8 0 -1.316233 -0.245789 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6945222 9.1188338 8.5283136 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 54.2409969359 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex3so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100137552455 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.57D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.33D-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=2.03D-06 Max=8.37D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.40D-07 Max=1.61D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.16D-08 Max=2.82D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.32D-09 Max=2.64D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19665 -1.12960 -0.74433 -0.56850 -0.55391 Alpha occ. eigenvalues -- -0.54780 -0.44868 -0.44783 -0.36035 Alpha virt. eigenvalues -- -0.02181 0.00732 0.10700 0.30006 0.30762 Alpha virt. eigenvalues -- 0.31065 0.32312 0.34849 Condensed to atoms (all electrons): 1 2 3 1 S 4.870578 0.000000 0.000000 2 O 0.000000 6.564557 0.000000 3 O 0.000000 0.000000 6.564865 Mulliken charges: 1 1 S 1.129422 2 O -0.564557 3 O -0.564865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129422 2 O -0.564557 3 O -0.564865 APT charges: 1 1 S 1.263855 2 O -0.631683 3 O -0.632171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263855 2 O -0.631683 3 O -0.632171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 1.9695 Z= 0.0000 Tot= 1.9695 N-N= 5.424099693585D+01 E-N=-8.904200934704D+01 KE=-7.644989703198D+00 Symmetry A' KE=-6.539167115272D+00 Symmetry A" KE=-1.105822587925D+00 Exact polarizability: 44.189 0.029 10.188 0.000 0.000 7.694 Approx polarizability: 50.706 0.033 8.649 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 --- -12.4633 -0.0013 -0.0008 0.0016 10.0147 19.1504 Low frequencies --- 224.5501 992.3696 1284.0162 Diagonal vibrational polarizability: 3.4271291 34.1092197 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 -- 224.5471 992.3696 1284.0162 Red. masses -- 20.3598 16.5844 20.8741 Frc consts -- 0.6048 9.6227 20.2768 IR Inten -- 63.0917 15.9399 209.9583 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 -- 13.70400 197.91360 211.61759 X 1.00000 -0.00069 0.00000 Y 0.00069 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.32033 0.43763 0.40929 Rotational constants (GHZ): 131.69452 9.11883 8.52831 Zero-point vibrational energy 14958.9 (Joules/Mol) 3.57526 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.07 1427.80 1847.41 (Kelvin) Zero-point correction= 0.005698 (Hartree/Particle) Thermal correction to Energy= 0.009103 Thermal correction to Enthalpy= 0.010047 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.712 8.307 61.412 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.978 Vibrational 3.935 2.345 2.048 Vibration 1 0.649 1.804 1.922 Q Log10(Q) Ln(Q) Total Bot 0.630729D+09 8.799843 20.262388 Total V=0 0.263346D+12 11.420526 26.296733 Vib (Bot) 0.365782D-02 -2.436778 -5.610888 Vib (Bot) 1 0.879207D+00 -0.055909 -0.128735 Vib (V=0) 0.152723D+01 0.183905 0.423457 Vib (V=0) 1 0.151144D+01 0.179390 0.413061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857598D+04 3.933284 9.056720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000201637 -0.000516383 0.000072730 2 8 -0.000084385 0.000081564 -0.000085245 3 8 -0.000117253 0.000434819 0.000012515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516383 RMS 0.000244179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000449880 RMS 0.000275040 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 0.54169 R2 0.00991 0.54047 A1 0.05947 0.05938 0.07074 ITU= 0 Eigenvalues --- 0.05646 0.53115 0.56528 Angle between quadratic step and forces= 24.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053750 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65345 0.00014 0.00000 0.00034 0.00034 2.65379 R2 2.65457 -0.00045 0.00000 -0.00078 -0.00078 2.65379 A1 2.42899 -0.00006 0.00000 -0.00053 -0.00053 2.42846 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000275 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.165767D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4047 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 139.1708 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|O2S1|DK1814|02-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,1.5797743161,-0.1393513574,-0.5014681896|O,0.816 7995019,0.8245584892,-1.1799782644|O,1.9034391821,-1.5025621318,-0.602 390546||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001376|RMSD=1.073e- 009|RMSF=2.442e-004|ZeroPoint=0.0056975|Thermal=0.0091032|Dipole=0.347 1242,0.3164468,0.616256|DipoleDeriv=1.0582987,-0.3113419,0.2020183,-0. 3108595,1.6639801,-0.0942754,0.2022148,-0.0949527,1.0692855,-0.5837576 ,0.23699,-0.1447342,0.1415064,-0.7251385,0.0710646,-0.1836314,0.205118 7,-0.5861518,-0.4745395,0.0743525,-0.0572855,0.1693539,-0.9388416,0.02 32109,-0.0185847,-0.1101664,-0.4831328|Polar=14.4116695,-12.8601904,36 .6315249,4.1927582,-6.2666726,11.0273183|HyperPolar=20.1933137,-22.966 5027,5.4869434,87.1684387,21.7180044,-28.3754708,43.9316646,20.3778686 ,-22.1220148,16.1557352|PG=CS [SG(O2S1)]|NImag=0||0.18153237,-0.320328 63,0.74720633,0.12427626,-0.14536284,0.11532787,-0.14879996,0.20577225 ,-0.12519210,0.15392779,0.18659442,-0.26128201,0.15549877,-0.20430624, 0.28123496,-0.13300458,0.18242347,-0.11233954,0.13296901,-0.17224270,0 .11645085,-0.03273246,0.11455626,0.00091578,-0.00512782,0.01771192,0.0 0003558,0.03786034,0.13373409,-0.48592424,-0.01013606,-0.00146594,-0.0 1995294,-0.01018069,-0.13226811,0.50587709,0.00872825,-0.03706076,-0.0 0298851,-0.00777691,0.01674406,-0.00411123,-0.00095129,0.02031675,0.00 709986||-0.00020164,0.00051638,-0.00007273,0.00008438,-0.00008156,0.00 008524,0.00011725,-0.00043482,-0.00001252|||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 11:51:54 2017.