Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10568. 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 23-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3 \so2_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.53035 -0.15058 0.38536 S 3.80093 -0.23765 -0.21192 O 4.97902 0.52049 -0.29998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4067 estimate D2E/DX2 ! ! R2 R(2,3) 1.4037 estimate D2E/DX2 ! ! A1 A(1,2,3) 138.7016 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.530347 -0.150579 0.385359 2 16 0 3.800925 -0.237646 -0.211920 3 8 0 4.979015 0.520486 -0.299982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.406660 0.000000 3 O 2.629828 1.403715 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.314907 -0.251943 0.000000 2 16 0 0.000000 0.247767 0.000000 3 8 0 -1.314907 -0.243592 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.7102011 9.1371389 8.5314885 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 54.2391988552 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=4.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100131589468 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9869 ********************************************************************** 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 -- -1.19686 -1.12891 -0.74458 -0.56841 -0.55358 Alpha occ. eigenvalues -- -0.54810 -0.44870 -0.44780 -0.36067 Alpha virt. eigenvalues -- -0.02217 0.00760 0.10595 0.29868 0.30641 Alpha virt. eigenvalues -- 0.30949 0.32164 0.34747 Condensed to atoms (all electrons): 1 2 3 1 O 6.566347 0.000000 0.000000 2 S 0.000000 4.868839 0.000000 3 O 0.000000 0.000000 6.564814 Mulliken charges: 1 1 O -0.566347 2 S 1.131161 3 O -0.564814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.566347 2 S 1.131161 3 O -0.564814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0094 Y= 1.9996 Z= 0.0000 Tot= 1.9996 N-N= 5.423919885520D+01 E-N=-8.904051732465D+01 KE=-7.642931666069D+00 Symmetry A' KE=-6.537711278132D+00 Symmetry A" KE=-1.105220387937D+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 8 0.001695025 -0.000237635 -0.000864253 2 16 -0.002621984 -0.000227867 0.001006286 3 8 0.000926959 0.000465502 -0.000142033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621984 RMS 0.001188461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001912724 RMS 0.001273282 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.18218 R2 0.00000 1.19972 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.18218 1.19972 RFO step: Lambda=-4.50204960D-06 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00111632 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.77D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65820 -0.00191 0.00000 -0.00162 -0.00162 2.65658 R2 2.65264 0.00104 0.00000 0.00087 0.00087 2.65350 A1 2.42080 0.00036 0.00000 0.00143 0.00143 2.42223 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-2.251025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.530438 -0.150923 0.385129 2 16 0 3.800448 -0.237187 -0.211459 3 8 0 4.979401 0.520370 -0.300213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.405803 0.000000 3 O 2.630161 1.404173 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315079 -0.249579 0.000000 2 16 0 0.000000 0.247262 0.000000 3 8 0 -1.315079 -0.244946 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 129.2352012 9.1348280 8.5317705 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 54.2404213815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\so2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000660 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.08D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100135187619 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 8 0.000998640 -0.000169218 -0.000525402 2 16 -0.001464281 -0.000020773 0.000621093 3 8 0.000465641 0.000189991 -0.000095691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464281 RMS 0.000674483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135527 RMS 0.000736531 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-06 DEPred=-2.25D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-03 DXNew= 5.0454D-01 6.9725D-03 Trust test= 1.60D+00 RLast= 2.32D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.70361 R2 0.20953 1.12081 A1 0.12610 -0.06463 0.22368 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17806 0.66203 1.20801 RFO step: Lambda=-2.50606889D-07 EMin= 1.78061668D-01 Quartic linear search produced a step of 1.48768. Iteration 1 RMS(Cart)= 0.00217848 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.91D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65658 -0.00114 -0.00241 -0.00007 -0.00248 2.65410 R2 2.65350 0.00050 0.00129 -0.00020 0.00108 2.65459 A1 2.42223 0.00030 0.00212 0.00091 0.00304 2.42526 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.001977 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-2.133068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.530436 -0.151651 0.384725 2 16 0 3.799723 -0.236141 -0.210565 3 8 0 4.980129 0.520053 -0.300704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404492 0.000000 3 O 2.630968 1.404746 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315484 -0.245836 0.000000 2 16 0 0.000000 0.246199 0.000000 3 8 0 -1.315484 -0.246562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.3535386 9.1292295 8.5317160 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 54.2423212064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\so2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000952 Ang= -0.11 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=2.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137416334 A.U. after 11 cycles NFock= 10 Conv=0.76D-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 8 -0.000025468 -0.000053440 -0.000018667 2 16 0.000205012 0.000227740 0.000037869 3 8 -0.000179544 -0.000174300 -0.000019202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227740 RMS 0.000134234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243467 RMS 0.000168879 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.23D-06 DEPred=-2.13D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-03 DXNew= 5.0454D-01 1.2199D-02 Trust test= 1.04D+00 RLast= 4.07D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.72587 R2 0.12997 1.20902 A1 0.16835 -0.08067 0.21100 ITU= 1 1 0 Eigenvalues --- 0.14830 0.75440 1.24318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.05748019D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04864 -0.04864 Iteration 1 RMS(Cart)= 0.00055798 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65410 0.00001 -0.00012 -0.00004 -0.00016 2.65395 R2 2.65459 -0.00024 0.00005 -0.00018 -0.00013 2.65446 A1 2.42526 0.00016 0.00015 0.00069 0.00084 2.42610 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-8.273986D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4047 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 138.9573 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.530436 -0.151651 0.384725 2 16 0 3.799723 -0.236141 -0.210565 3 8 0 4.980129 0.520053 -0.300704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404492 0.000000 3 O 2.630968 1.404746 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315484 -0.245836 0.000000 2 16 0 0.000000 0.246199 0.000000 3 8 0 -1.315484 -0.246562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.3535386 9.1292295 8.5317160 ********************************************************************** 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 -- -1.19685 -1.12939 -0.74440 -0.56851 -0.55380 Alpha occ. eigenvalues -- -0.54790 -0.44872 -0.44785 -0.36047 Alpha virt. eigenvalues -- -0.02192 0.00749 0.10656 0.29955 0.30716 Alpha virt. eigenvalues -- 0.31022 0.32255 0.34813 Condensed to atoms (all electrons): 1 2 3 1 O 6.565034 0.000000 0.000000 2 S 0.000000 4.869799 0.000000 3 O 0.000000 0.000000 6.565167 Mulliken charges: 1 1 O -0.565034 2 S 1.130201 3 O -0.565167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.565034 2 S 1.130201 3 O -0.565167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 1.9828 Z= 0.0000 Tot= 1.9828 N-N= 5.424232120645D+01 E-N=-8.904461210519D+01 KE=-7.644517949890D+00 Symmetry A' KE=-6.538842614155D+00 Symmetry A" KE=-1.105675335735D+00 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|O2S1|IA2514|23-Jan-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|O,2.5304359482,-0.1516513418,0.3847252015|S,3.799722546 8,-0.2361405046,-0.2105646352|O,4.9801285051,0.5200528465,-0.300703566 3||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001374|RMSD=7.600e-009|R MSF=1.342e-004|Dipole=0.0701067,-0.6660015,-0.4000561|PG=CS [SG(O2S1)] ||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 15:24:40 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: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\so2_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.5304359482,-0.1516513418,0.3847252015 S,0,3.7997225468,-0.2361405046,-0.2105646352 O,0,4.9801285051,0.5200528465,-0.3007035663 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 138.9573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.530436 -0.151651 0.384725 2 16 0 3.799723 -0.236141 -0.210565 3 8 0 4.980129 0.520053 -0.300704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404492 0.000000 3 O 2.630968 1.404746 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315484 -0.245836 0.000000 2 16 0 0.000000 0.246199 0.000000 3 8 0 -1.315484 -0.246562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.3535386 9.1292295 8.5317160 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 54.2423212064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\so2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -0.100137416334 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=6.12D-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=9.31D-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=5.58D-04 Max=2.29D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.34D-05 Max=2.96D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.26D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=5.02D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.00D-07 Max=1.35D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.13D-08 Max=2.79D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.40D-09 Max=2.66D-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 -- -1.19685 -1.12939 -0.74440 -0.56851 -0.55380 Alpha occ. eigenvalues -- -0.54790 -0.44872 -0.44785 -0.36047 Alpha virt. eigenvalues -- -0.02192 0.00749 0.10656 0.29955 0.30716 Alpha virt. eigenvalues -- 0.31022 0.32255 0.34813 Condensed to atoms (all electrons): 1 2 3 1 O 6.565034 0.000000 0.000000 2 S 0.000000 4.869799 0.000000 3 O 0.000000 0.000000 6.565167 Mulliken charges: 1 1 O -0.565034 2 S 1.130201 3 O -0.565167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.565034 2 S 1.130201 3 O -0.565167 APT charges: 1 1 O -0.632295 2 S 1.264801 3 O -0.632505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.632295 2 S 1.264801 3 O -0.632505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 1.9828 Z= 0.0000 Tot= 1.9828 N-N= 5.424232120645D+01 E-N=-8.904461210309D+01 KE=-7.644517950123D+00 Symmetry A' KE=-6.538842613518D+00 Symmetry A" KE=-1.105675336606D+00 Exact polarizability: 44.147 0.012 10.231 0.000 0.000 7.695 Approx polarizability: 50.624 0.014 8.683 0.000 0.000 6.321 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 --- -0.0032 -0.0012 -0.0007 4.3934 8.7430 19.6305 Low frequencies --- 226.0249 992.8973 1283.5258 Diagonal vibrational polarizability: 3.4223560 33.7923440 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 -- 226.0244 992.8973 1283.5258 Red. masses -- 20.3494 16.5913 20.8694 Frc consts -- 0.6125 9.6369 20.2568 IR Inten -- 63.3139 16.1327 209.5079 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 2 16 0.00 -0.52 0.00 0.00 0.19 0.00 0.55 0.00 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 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.84497 197.68823 211.53320 X 1.00000 -0.00030 0.00000 Y 0.00030 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.25598 0.43813 0.40946 Rotational constants (GHZ): 130.35354 9.12923 8.53172 Zero-point vibrational energy 14968.0 (Joules/Mol) 3.57743 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 325.20 1428.56 1846.71 (Kelvin) Zero-point correction= 0.005701 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.019129 Sum of electronic and zero-point Energies= -0.094436 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.119266 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.304 61.409 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.987 Vibrational 3.936 2.343 2.036 Vibration 1 0.650 1.801 1.910 Q Log10(Q) Ln(Q) Total Bot 0.628872D+09 8.798562 20.259438 Total V=0 0.263531D+12 11.420832 26.297438 Vib (Bot) 0.363122D-02 -2.439947 -5.618186 Vib (Bot) 1 0.872908D+00 -0.059032 -0.135926 Vib (V=0) 0.152168D+01 0.182323 0.419814 Vib (V=0) 1 0.150597D+01 0.177815 0.409435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.861335D+04 3.935172 9.061069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000025467 -0.000053439 -0.000018667 2 16 0.000205010 0.000227740 0.000037870 3 8 -0.000179544 -0.000174301 -0.000019203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227740 RMS 0.000134233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243467 RMS 0.000168878 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 0.54136 R2 0.01000 0.54084 A1 0.05957 0.05953 0.07169 ITU= 0 Eigenvalues --- 0.05733 0.53109 0.56546 Angle between quadratic step and forces= 43.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00210580 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.13D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65410 0.00001 0.00000 -0.00031 -0.00031 2.65379 R2 2.65459 -0.00024 0.00000 -0.00079 -0.00079 2.65379 A1 2.42526 0.00016 0.00000 0.00317 0.00317 2.42844 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.002398 0.001800 NO RMS Displacement 0.002105 0.001200 NO Predicted change in Energy=-3.513874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|O2S1|IA2514|23-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|O,2.5304359482,-0.1516513418,0.3847252015|S,3.7997 225468,-0.2361405046,-0.2105646352|O,4.9801285051,0.5200528465,-0.3007 035663||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001374|RMSD=1.055e- 009|RMSF=1.342e-004|ZeroPoint=0.005701|Thermal=0.0091045|Dipole=0.0701 067,-0.6660015,-0.4000561|DipoleDeriv=-0.8744343,-0.0625368,0.1646821, 0.0762422,-0.4948543,-0.0784437,0.2417329,-0.0184858,-0.5275965,1.6993 307,0.2149989,-0.2579854,0.2146987,1.1188934,0.0699105,-0.2581521,0.06 97808,0.9761792,-0.8248965,-0.1524624,0.0933044,-0.2909415,-0.6240385, 0.0085323,0.0164201,-0.0512961,-0.4485809|Polar=39.317135,8.4714614,11 .9202565,-8.9583988,-1.3143655,10.8360814|HyperPolar=21.2280021,-63.11 14853,-35.970097,-23.2946376,-44.3811089,8.2092866,0.5401855,24.018703 3,-2.0063369,-9.253959|PG=CS [SG(O2S1)]|NImag=0||0.45255705,-0.0095269 6,0.00759908,-0.20080216,0.00832291,0.09139713,-0.43106218,0.02894504, 0.20228145,0.80871331,0.00117311,-0.00266013,-0.00195219,0.21261345,0. 14248447,0.18686234,-0.01395074,-0.08853413,-0.23126084,-0.01286568,0. 09298038,-0.02149496,-0.01941808,-0.00147925,-0.37765099,-0.21378650,0 .04439846,0.39914590,0.00835390,-0.00493881,-0.00637067,-0.24155842,-0 .13982455,0.02681630,0.23320447,0.14476343,0.01393989,0.00562791,-0.00 286297,0.02897935,0.01481775,-0.00444634,-0.04291924,-0.02044558,0.007 30937||0.00002547,0.00005344,0.00001867,-0.00020501,-0.00022774,-0.000 03787,0.00017954,0.00017430,0.00001920|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 15:24:43 2017.