Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13876. 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 28-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.59557 0.56787 0. O 0.80033 0.56297 0. O -1.28928 1.7792 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 estimate D2E/DX2 ! ! R2 R(1,3) 1.3959 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.595568 0.567867 0.000000 2 8 0 0.800333 0.562971 0.000000 3 8 0 -1.289280 1.779204 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.395909 0.000000 3 O 1.395913 2.417789 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 0.348978 0.000000 2 8 0 1.208895 -0.348973 0.000000 3 8 0 -1.208895 -0.348982 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.8784186 10.8100677 9.2661398 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 54.7803959655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=1.61D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.934372973634E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9878 ********************************************************************** 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 -- -1.23246 -1.11794 -0.74340 -0.57664 -0.55148 Alpha occ. eigenvalues -- -0.55069 -0.45390 -0.44822 -0.36734 Alpha virt. eigenvalues -- -0.02449 0.03094 0.07152 0.27298 0.28398 Alpha virt. eigenvalues -- 0.28799 0.29126 0.33369 Condensed to atoms (all electrons): 1 2 3 1 S 4.798601 0.000000 0.000000 2 O 0.000000 6.600699 0.000000 3 O 0.000000 0.000000 6.600701 Mulliken charges: 1 1 S 1.201399 2 O -0.600699 3 O -0.600701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.201399 2 O -0.600699 3 O -0.600701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 3.1760 Z= 0.0000 Tot= 3.1760 N-N= 5.478039596546D+01 E-N=-8.999477546592D+01 KE=-7.668725383495D+00 Symmetry A' KE=-6.557431328731D+00 Symmetry A" KE=-1.111294054763D+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 -0.002268164 -0.003888644 0.000000000 2 8 0.033256295 -0.016750618 0.000000000 3 8 -0.030988132 0.020639261 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033256295 RMS 0.017616513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043878244 RMS 0.037169605 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 1.24793 R2 0.00000 1.24790 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.24790 1.24793 RFO step: Lambda=-9.19354346D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13740543 RMS(Int)= 0.00756554 Iteration 2 RMS(Cart)= 0.00619694 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.56D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63789 0.03331 0.00000 0.02650 0.02650 2.66439 R2 2.63789 0.03331 0.00000 0.02650 0.02650 2.66439 A1 2.09440 0.04388 0.00000 0.16929 0.16929 2.26368 Item Value Threshold Converged? Maximum Force 0.043878 0.000450 NO RMS Force 0.037170 0.000300 NO Maximum Displacement 0.141322 0.001800 NO RMS Displacement 0.136175 0.001200 NO Predicted change in Energy=-4.734967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.562455 0.624761 0.000000 2 8 0 0.842004 0.500633 0.000000 3 8 0 -1.364064 1.784648 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.409933 0.000000 3 O 1.409935 2.552534 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 0.299607 0.000000 2 8 0 1.276267 -0.299603 0.000000 3 8 0 -1.276267 -0.299610 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 88.0223928 9.6988931 8.7362725 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 54.3527144532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.991266173459E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 0.002909726 0.005004173 0.000000000 2 8 0.003968521 -0.005658025 0.000000000 3 8 -0.006878247 0.000653852 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006878247 RMS 0.003786063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014085751 RMS 0.008907128 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.69D-03 DEPred=-4.73D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.2016D-01 Trust test= 1.20D+00 RLast= 1.73D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.25202 R2 0.00410 1.25201 A1 -0.02614 -0.02612 0.18417 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18290 1.24792 1.25739 RFO step: Lambda=-2.31606891D-04 EMin= 1.82895674D-01 Quartic linear search produced a step of 0.55997. Iteration 1 RMS(Cart)= 0.08303098 RMS(Int)= 0.00331271 Iteration 2 RMS(Cart)= 0.00296336 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66439 0.00445 0.01484 -0.00825 0.00659 2.67098 R2 2.66439 0.00445 0.01484 -0.00825 0.00659 2.67098 A1 2.26368 0.01409 0.09480 0.01596 0.11076 2.37444 Item Value Threshold Converged? Maximum Force 0.014086 0.000450 NO RMS Force 0.008907 0.000300 NO Maximum Displacement 0.078517 0.001800 NO RMS Displacement 0.082106 0.001200 NO Predicted change in Energy=-4.727350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.538895 0.665240 0.000000 2 8 0 0.859993 0.463067 0.000000 3 8 0 -1.405614 1.781735 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.413422 0.000000 3 O 1.413423 2.621424 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 0.264480 0.000000 2 8 0 1.310712 -0.264478 0.000000 3 8 0 -1.310712 -0.264481 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 112.9566095 9.1958290 8.5035524 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 54.1778792013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=8.86D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999769690028E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.003059642 0.005258460 0.000000000 2 8 -0.006201142 0.000089853 0.000000000 3 8 0.003141500 -0.005348313 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006201142 RMS 0.003558222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006151142 RMS 0.005170613 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= -8.50D-04 DEPred=-4.73D-04 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3344D-01 Trust test= 1.80D+00 RLast= 1.11D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.34037 R2 0.09245 1.34035 A1 0.01042 0.01044 0.10669 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10653 1.24792 1.43297 RFO step: Lambda=-8.73716235D-05 EMin= 1.06526424D-01 Quartic linear search produced a step of 0.12657. Iteration 1 RMS(Cart)= 0.01570218 RMS(Int)= 0.00015093 Iteration 2 RMS(Cart)= 0.00015441 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.75D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67098 -0.00615 0.00083 -0.00529 -0.00445 2.66653 R2 2.67098 -0.00615 0.00083 -0.00529 -0.00445 2.66653 A1 2.37444 0.00213 0.01402 0.00937 0.02339 2.39782 Item Value Threshold Converged? Maximum Force 0.006151 0.000450 NO RMS Force 0.005171 0.000300 NO Maximum Displacement 0.017658 0.001800 NO RMS Displacement 0.015651 0.001200 NO Predicted change in Energy=-4.921445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.533456 0.674584 0.000000 2 8 0 0.860645 0.456433 0.000000 3 8 0 -1.411704 1.779025 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.411067 0.000000 3 O 1.411067 2.629225 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 0.256371 0.000000 2 8 0 1.314612 -0.256370 0.000000 3 8 0 -1.314612 -0.256371 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 120.2150815 9.1413383 8.4953397 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 54.1844705677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100060863139 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 0.002147713 0.003690457 0.000000000 2 8 -0.005120080 0.000509880 0.000000000 3 8 0.002972367 -0.004200337 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005120080 RMS 0.002812376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005137601 RMS 0.004218069 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= -8.39D-05 DEPred=-4.92D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 8.4853D-01 7.2654D-02 Trust test= 1.70D+00 RLast= 2.42D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 1.05775 R2 -0.19021 1.05766 A1 0.12179 0.12181 0.10470 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06761 0.90459 1.24792 RFO step: Lambda=-2.89851893D-05 EMin= 6.76086260D-02 Quartic linear search produced a step of 1.72559. Iteration 1 RMS(Cart)= 0.02335741 RMS(Int)= 0.00035369 Iteration 2 RMS(Cart)= 0.00037658 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66653 -0.00514 -0.00768 -0.00328 -0.01096 2.65557 R2 2.66653 -0.00514 -0.00768 -0.00328 -0.01096 2.65557 A1 2.39782 0.00077 0.04035 -0.00487 0.03548 2.43330 Item Value Threshold Converged? Maximum Force 0.005138 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.027669 0.001800 NO RMS Displacement 0.023254 0.001200 NO Predicted change in Energy=-6.446354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.524935 0.689226 0.000000 2 8 0 0.859363 0.447378 0.000000 3 8 0 -1.418944 1.773438 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405265 0.000000 3 O 1.405265 2.636118 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 0.243665 0.000000 2 8 0 1.318059 -0.243666 0.000000 3 8 0 -1.318059 -0.243664 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 133.0793630 9.0935935 8.5119537 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 54.2258234720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100134184843 A.U. after 12 cycles NFock= 11 Conv=0.32D-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 0.000245771 0.000421159 0.000000000 2 8 -0.001209533 0.000421772 0.000000000 3 8 0.000963762 -0.000842931 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209533 RMS 0.000625212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264073 RMS 0.001079717 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= -7.33D-05 DEPred=-6.45D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 8.4853D-01 1.1616D-01 Trust test= 1.14D+00 RLast= 3.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.94387 R2 -0.30407 0.94382 A1 0.08852 0.08853 0.09186 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06461 0.66702 1.24792 RFO step: Lambda=-5.01992692D-06 EMin= 6.46122824D-02 Quartic linear search produced a step of 0.06431. Iteration 1 RMS(Cart)= 0.00269802 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65557 -0.00126 -0.00071 -0.00088 -0.00158 2.65398 R2 2.65557 -0.00126 -0.00071 -0.00088 -0.00158 2.65398 A1 2.43330 -0.00055 0.00228 -0.00515 -0.00287 2.43043 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.002932 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-2.795274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.525471 0.688304 0.000000 2 8 0 0.858348 0.448586 0.000000 3 8 0 -1.417392 1.773152 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404428 0.000000 3 O 1.404428 2.633148 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 0.244464 0.000000 2 8 0 1.316574 -0.244465 0.000000 3 8 0 -1.316574 -0.244464 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.2100726 9.1141219 8.5263442 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 54.2397672947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.25D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137564274 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000021111 0.000035608 0.000000000 2 8 -0.000210958 0.000098766 0.000000000 3 8 0.000189847 -0.000134374 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210958 RMS 0.000110589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224720 RMS 0.000206005 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= -3.38D-06 DEPred=-2.80D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-03 DXNew= 8.4853D-01 1.0916D-02 Trust test= 1.21D+00 RLast= 3.64D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.90235 R2 -0.34551 0.90246 A1 0.05520 0.05524 0.07428 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06195 0.56922 1.24792 RFO step: Lambda=-8.50968826D-08 EMin= 6.19538483D-02 Quartic linear search produced a step of 0.26657. Iteration 1 RMS(Cart)= 0.00136206 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65398 -0.00022 -0.00042 0.00020 -0.00022 2.65377 R2 2.65398 -0.00022 -0.00042 0.00020 -0.00022 2.65377 A1 2.43043 -0.00016 -0.00077 -0.00109 -0.00185 2.42858 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000206 0.000300 YES Maximum Displacement 0.001292 0.001800 YES RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-2.008120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.525866 0.687625 0.000000 2 8 0 0.858060 0.449208 0.000000 3 8 0 -1.416709 1.773209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404312 0.000000 3 O 1.404312 2.632024 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 0.245054 0.000000 2 8 0 1.316012 -0.245054 0.000000 3 8 0 -1.316012 -0.245054 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5744793 9.1219082 8.5304985 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 54.2431277309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.73D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768420 A.U. after 10 cycles NFock= 9 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 -0.000004066 -0.000007276 0.000000000 2 8 0.000006212 0.000001174 0.000000000 3 8 -0.000002146 0.000006102 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007276 RMS 0.000004100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006079 RMS 0.000005958 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.04D-07 DEPred=-2.01D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.88D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.90492 R2 -0.34286 0.90519 A1 0.05805 0.05816 0.07092 ITU= 0 1 1 1 Eigenvalues --- 0.05754 0.57558 1.24792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02109 -0.02109 Iteration 1 RMS(Cart)= 0.00007961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 0.00001 0.00000 0.00003 0.00002 2.65379 R2 2.65377 0.00001 0.00000 0.00003 0.00002 2.65379 A1 2.42858 -0.00001 -0.00004 -0.00008 -0.00012 2.42846 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-4.931396D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.525866 0.687625 0.000000 2 8 0 0.858060 0.449208 0.000000 3 8 0 -1.416709 1.773209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404312 0.000000 3 O 1.404312 2.632024 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 0.245054 0.000000 2 8 0 1.316012 -0.245054 0.000000 3 8 0 -1.316012 -0.245054 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5744793 9.1219082 8.5304985 ********************************************************************** 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 -- -1.19677 -1.12966 -0.74430 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44786 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00738 0.10699 0.30011 0.30766 Alpha virt. eigenvalues -- 0.31069 0.32315 0.34855 Condensed to atoms (all electrons): 1 2 3 1 S 4.870504 0.000000 0.000000 2 O 0.000000 6.564748 0.000000 3 O 0.000000 0.000000 6.564748 Mulliken charges: 1 1 S 1.129496 2 O -0.564748 3 O -0.564748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129496 2 O -0.564748 3 O -0.564748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9706 Z= 0.0000 Tot= 1.9706 N-N= 5.424312773086D+01 E-N=-8.904533843881D+01 KE=-7.645367756609D+00 Symmetry A' KE=-6.539443784459D+00 Symmetry A" KE=-1.105923972150D+00 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|O2S1|XY3513|28-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|S,-0.5258663312,0.6876247346,0.|O,0.8580596691,0.449208 4392,0.|O,-1.4167087279,1.7732088562,0.||Version=EM64W-G09RevD.01|Stat e=1-A'|HF=-0.1001378|RMSD=4.064e-009|RMSF=4.100e-006|Dipole=-0.389995, -0.6700507,0.|PG=CS [SG(O2S1)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 21:10:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.5258663312,0.6876247346,0. O,0,0.8580596691,0.4492084392,0. O,0,-1.4167087279,1.7732088562,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1474 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.525866 0.687625 0.000000 2 8 0 0.858060 0.449208 0.000000 3 8 0 -1.416709 1.773209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404312 0.000000 3 O 1.404312 2.632024 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 0.245054 0.000000 2 8 0 1.316012 -0.245054 0.000000 3 8 0 -1.316012 -0.245054 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5744793 9.1219082 8.5304985 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 54.2431277309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXP3_SO2MINI2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100137768420 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-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=3.58D-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=6.31D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.25D-06 Max=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 7 RMS=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 4 RMS=4.03D-08 Max=1.53D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19677 -1.12966 -0.74430 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44871 -0.44786 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00738 0.10699 0.30011 0.30766 Alpha virt. eigenvalues -- 0.31069 0.32315 0.34855 Condensed to atoms (all electrons): 1 2 3 1 S 4.870504 0.000000 0.000000 2 O 0.000000 6.564748 0.000000 3 O 0.000000 0.000000 6.564748 Mulliken charges: 1 1 S 1.129496 2 O -0.564748 3 O -0.564748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129496 2 O -0.564748 3 O -0.564748 APT charges: 1 1 S 1.263831 2 O -0.631915 3 O -0.631915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263831 2 O -0.631915 3 O -0.631915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9706 Z= 0.0000 Tot= 1.9706 N-N= 5.424312773086D+01 E-N=-8.904533844069D+01 KE=-7.645367756471D+00 Symmetry A' KE=-6.539443784723D+00 Symmetry A" KE=-1.105923971748D+00 Exact polarizability: 44.170 0.000 10.190 0.000 0.000 7.693 Approx polarizability: 50.678 0.000 8.651 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 --- -3.8562 -2.0238 -1.7950 -0.0013 0.0085 0.0148 Low frequencies --- 224.3655 992.7247 1284.3320 Diagonal vibrational polarizability: 3.4232931 34.1769633 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 -- 224.3655 992.7247 1284.3320 Red. masses -- 20.3589 16.5850 20.8736 Frc consts -- 0.6038 9.6299 20.2863 IR Inten -- 63.1161 15.9561 209.8291 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 -- 13.71650 197.84689 211.56339 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31457 0.43778 0.40940 Rotational constants (GHZ): 131.57448 9.12191 8.53050 Zero-point vibrational energy 14961.8 (Joules/Mol) 3.57596 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.81 1428.31 1847.87 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 61.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.979 Vibrational 3.936 2.345 2.049 Vibration 1 0.649 1.804 1.924 Q Log10(Q) Ln(Q) Total Bot 0.630357D+09 8.799587 20.261797 Total V=0 0.263501D+12 11.420782 26.297323 Vib (Bot) 0.365508D-02 -2.437103 -5.611638 Vib (Bot) 1 0.879987D+00 -0.055524 -0.127848 Vib (V=0) 0.152789D+01 0.184092 0.423888 Vib (V=0) 1 0.151212D+01 0.179585 0.413509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857735D+04 3.933353 9.056880 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004064 -0.000007278 0.000000000 2 8 0.000006211 0.000001175 0.000000000 3 8 -0.000002147 0.000006104 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007278 RMS 0.000004100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006080 RMS 0.000005958 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 0.54140 R2 0.00994 0.54140 A1 0.05947 0.05947 0.07087 ITU= 0 Eigenvalues --- 0.05657 0.53146 0.56563 Angle between quadratic step and forces= 39.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 0.00001 0.00000 0.00002 0.00002 2.65379 R2 2.65377 0.00001 0.00000 0.00002 0.00002 2.65379 A1 2.42858 -0.00001 0.00000 -0.00012 -0.00012 2.42846 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-5.075719D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|O2S1|XY3513|28-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-0.5258663312,0.6876247346,0.|O,0.8580596691,0.4 492084392,0.|O,-1.4167087279,1.7732088562,0.||Version=EM64W-G09RevD.01 |State=1-A'|HF=-0.1001378|RMSD=6.053e-010|RMSF=4.100e-006|ZeroPoint=0. 0056987|Thermal=0.0091046|Dipole=-0.389995,-0.6700507,0.|DipoleDeriv=1 .6556553,-0.3028675,0.,-0.3028677,1.3115777,0.,0.,0.,0.8242603,-0.9564 54,0.162726,0.,-0.0059858,-0.527163,0.,0.,0.,-0.4121288,-0.6992017,0.1 401415,0.,0.3088536,-0.784415,0.,0.,0.,-0.4121287|Polar=35.5716407,-14 .7728565,18.7887102,0.,0.,7.6933188|HyperPolar=-103.6844293,-22.029279 6,50.8275674,-68.7840989,0.,0.,0.,1.0901588,1.8730033,0.|PG=CS [SG(O2S 1)]|NImag=0||0.72534524,-0.35756254,0.31913124,0.,0.,-0.00000904,-0.49 903626,0.11831511,0.,0.51858639,0.08432902,-0.02320192,0.,-0.11001671, 0.03287460,0.,0.,0.00000447,0.,0.,-0.00000319,-0.22630895,0.23924724,0 .,-0.01955023,0.02568778,0.,0.24585924,0.27323332,-0.29592951,0.,-0.00 829839,-0.00967250,0.,-0.26493483,0.30560202,0.,0.,0.00000453,0.,0.,-0 .00000126,0.,0.,-0.00000324||0.00000406,0.00000728,0.,-0.00000621,-0.0 0000117,0.,0.00000215,-0.00000610,0.|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 21:10:20 2018.