Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\SO2 PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -5.39545 -1.62397 2.2931 O -6.40872 -1.62414 1.31783 O -5.2818 -1.6242 3.69377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 estimate D2E/DX2 ! ! R2 R(1,3) 1.4053 estimate D2E/DX2 ! ! A1 A(2,1,3) 138.5447 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 -5.395453 -1.623971 2.293102 2 8 0 -6.408715 -1.624140 1.317829 3 8 0 -5.281796 -1.624198 3.693765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.406363 0.000000 3 O 1.405267 2.629642 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 0.248778 0.000000 2 8 0 1.314820 -0.250327 0.000000 3 8 0 -1.314820 -0.247229 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.6654606 9.1384362 8.5279929 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.470121830320 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 2.484650106920 -0.473048707522 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.484650106920 -0.467194953118 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 54.2335751126 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=4.75D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100132443828 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -- -1.19663 -1.12849 -0.74476 -0.56825 -0.55334 Alpha occ. eigenvalues -- -0.54829 -0.44864 -0.44773 -0.36084 Alpha virt. eigenvalues -- -0.02240 0.00759 0.10551 0.29794 0.30577 Alpha virt. eigenvalues -- 0.30887 0.32090 0.34687 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19663 -1.12849 -0.74476 -0.56825 -0.55334 1 1 S 1S 0.63625 0.00427 -0.52015 0.00000 0.11960 2 1PX -0.00366 0.49518 -0.00034 0.00000 -0.00522 3 1PY -0.20452 -0.00186 -0.06870 0.00000 0.55759 4 1PZ 0.00000 0.00000 0.00000 0.61578 0.00000 5 1D 0 -0.07171 -0.00040 -0.01358 0.00000 -0.01862 6 1D+1 0.00000 0.00000 0.00000 -0.00059 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04492 0.00000 8 1D+2 0.09740 0.00038 0.01601 0.00000 0.11686 9 1D-2 0.00041 -0.07583 0.00004 0.00000 0.00007 10 2 O 1S 0.44552 0.58794 0.52141 0.00000 0.09172 11 1PX -0.25030 -0.16275 0.27609 0.00000 0.24314 12 1PY 0.06370 0.08088 -0.11865 0.00000 0.51095 13 1PZ 0.00000 0.00000 0.00000 0.55488 0.00000 14 3 O 1S 0.45326 -0.58186 0.52121 0.00000 0.08154 15 1PX 0.25285 -0.15937 -0.27656 0.00000 -0.22893 16 1PY 0.06425 -0.07972 -0.11816 0.00000 0.52259 17 1PZ 0.00000 0.00000 0.00000 0.55759 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54829 -0.44864 -0.44773 -0.36084 -0.02240 1 1 S 1S -0.00205 0.00000 0.00023 0.51114 0.00000 2 1PX -0.37063 0.00000 0.07218 0.00005 0.00000 3 1PY -0.00792 0.00000 0.00107 0.29716 0.00000 4 1PZ 0.00000 0.00111 0.00000 0.00000 0.78708 5 1D 0 0.00030 0.00000 -0.00002 0.19204 0.00000 6 1D+1 0.00000 0.21099 0.00000 0.00000 0.00037 7 1D-1 0.00000 -0.00022 0.00000 0.00000 0.08108 8 1D+2 -0.00167 0.00000 0.00046 -0.32599 0.00000 9 1D-2 0.05499 0.00000 0.20684 0.00058 0.00000 10 2 O 1S 0.33218 0.00000 0.00273 0.01005 0.00000 11 1PX 0.48060 0.00000 0.36506 0.36417 0.00000 12 1PY -0.29744 0.00000 0.58687 -0.34776 0.00000 13 1PZ 0.00000 0.69236 0.00000 0.00000 -0.43234 14 3 O 1S -0.33498 0.00000 -0.00243 0.00987 0.00000 15 1PX 0.48856 0.00000 0.36265 -0.36495 0.00000 16 1PY 0.28079 0.00000 -0.58548 -0.34689 0.00000 17 1PZ 0.00000 -0.69001 0.00000 0.00000 -0.43245 11 12 13 14 15 V V V V V Eigenvalues -- 0.00759 0.10551 0.29794 0.30577 0.30887 1 1 S 1S -0.15956 0.00019 0.12900 0.00000 -0.08326 2 1PX 0.00117 0.75942 -0.00020 0.00000 0.00007 3 1PY 0.74226 -0.00111 -0.00845 0.00000 0.05607 4 1PZ 0.00000 0.00000 0.00000 -0.03631 0.00000 5 1D 0 -0.15704 -0.00018 -0.01569 0.00000 0.96568 6 1D+1 0.00000 0.00000 0.00000 0.00065 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99569 0.00000 8 1D+2 0.07388 0.00102 0.92441 0.00000 0.10157 9 1D-2 0.00028 0.28736 -0.00312 0.00000 0.00089 10 2 O 1S 0.09777 -0.19688 -0.07757 0.00000 0.05502 11 1PX -0.35500 0.25716 0.16389 0.00000 -0.13787 12 1PY -0.24719 -0.25638 -0.17692 0.00000 0.03906 13 1PZ 0.00000 0.00000 0.00000 0.06029 0.00000 14 3 O 1S 0.09814 0.19700 -0.07782 0.00000 0.05510 15 1PX 0.35456 0.25665 -0.16397 0.00000 0.13767 16 1PY -0.24786 0.25573 -0.17712 0.00000 0.03893 17 1PZ 0.00000 0.00000 0.00000 0.06032 0.00000 16 17 V V Eigenvalues -- 0.32090 0.34687 1 1 S 1S 0.00000 0.00034 2 1PX 0.00000 -0.18831 3 1PY 0.00000 -0.00002 4 1PZ -0.00014 0.00000 5 1D 0 0.00000 -0.00101 6 1D+1 0.97749 0.00000 7 1D-1 -0.00067 0.00000 8 1D+2 0.00000 0.00285 9 1D-2 0.00000 0.93051 10 2 O 1S 0.00000 0.08790 11 1PX 0.00000 -0.20159 12 1PY 0.00000 -0.02751 13 1PZ -0.14899 0.00000 14 3 O 1S 0.00000 -0.08850 15 1PX 0.00000 -0.20237 16 1PY 0.00000 0.02768 17 1PZ 0.14940 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90194 2 1PX 0.00028 0.77563 3 1PY 0.24838 -0.00007 0.89165 4 1PZ 0.00000 0.00000 0.00000 0.75837 5 1D 0 0.11475 0.00013 0.12457 0.00000 0.08511 6 1D+1 0.00000 0.00000 0.00000 -0.00026 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05532 0.00000 8 1D+2 -0.19801 -0.00030 -0.10544 0.00000 -0.14397 9 1D-2 0.00031 -0.08600 0.00011 0.00000 0.00025 10 2 O 1S 0.06039 0.33187 -0.15306 0.00000 -0.07788 11 1PX -0.17849 -0.46559 0.54580 0.00000 0.15962 12 1PY -0.02662 0.37954 0.35903 0.00000 -0.15878 13 1PZ 0.00000 0.00000 0.00000 0.68490 0.00000 14 3 O 1S 0.06056 -0.33281 -0.15275 0.00000 -0.07814 15 1PX 0.17841 -0.46695 -0.54400 0.00000 -0.16000 16 1PY -0.02703 -0.37749 0.36117 0.00000 -0.15845 17 1PZ 0.00000 0.00000 0.00000 0.68517 0.00000 6 7 8 9 10 6 1D+1 0.08904 7 1D-1 -0.00004 0.00404 8 1D+2 0.00000 0.00000 0.25935 9 1D-2 0.00000 0.00000 -0.00033 0.10312 10 2 O 1S 0.00000 0.00000 0.11770 -0.05108 1.86982 11 1PX 0.00000 0.00000 -0.22192 0.22883 0.24671 12 1PY 0.00000 0.00000 0.35636 0.19751 -0.07952 13 1PZ 0.29151 -0.05015 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11828 0.05084 0.05580 15 1PX 0.00000 0.00000 0.22342 0.22765 0.02672 16 1PY 0.00000 0.00000 0.35549 -0.19953 0.11253 17 1PZ -0.29183 -0.04980 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44268 12 1PY 0.01402 1.67917 13 1PZ 0.00000 0.00000 1.57451 14 3 O 1S -0.02662 0.11282 0.00000 1.86927 15 1PX 0.12985 0.22698 0.00000 -0.24722 1.44325 16 1PY -0.22756 -0.05560 0.00000 -0.07906 -0.01310 17 1PZ 0.00000 0.00000 -0.33668 0.00000 0.00000 16 17 16 1PY 1.67902 17 1PZ 0.00000 1.57405 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90194 2 1PX 0.00000 0.77563 3 1PY 0.00000 0.00000 0.89165 4 1PZ 0.00000 0.00000 0.00000 0.75837 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08511 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08904 7 1D-1 0.00000 0.00404 8 1D+2 0.00000 0.00000 0.25935 9 1D-2 0.00000 0.00000 0.00000 0.10312 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86982 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44268 12 1PY 0.00000 1.67917 13 1PZ 0.00000 0.00000 1.57451 14 3 O 1S 0.00000 0.00000 0.00000 1.86927 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44325 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67902 17 1PZ 0.00000 1.57405 Gross orbital populations: 1 1 1 S 1S 1.90194 2 1PX 0.77563 3 1PY 0.89165 4 1PZ 0.75837 5 1D 0 0.08511 6 1D+1 0.08904 7 1D-1 0.00404 8 1D+2 0.25935 9 1D-2 0.10312 10 2 O 1S 1.86982 11 1PX 1.44268 12 1PY 1.67917 13 1PZ 1.57451 14 3 O 1S 1.86927 15 1PX 1.44325 16 1PY 1.67902 17 1PZ 1.57405 Condensed to atoms (all electrons): 1 2 3 1 S 4.868233 0.000000 0.000000 2 O 0.000000 6.566169 0.000000 3 O 0.000000 0.000000 6.565599 Mulliken charges: 1 1 S 1.131767 2 O -0.566169 3 O -0.565599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.131767 2 O -0.566169 3 O -0.565599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0035 Y= 2.0106 Z= 0.0000 Tot= 2.0106 N-N= 5.423357511258D+01 E-N=-8.903234406269D+01 KE=-7.641150475182D+00 Symmetry A' KE=-6.536430780254D+00 Symmetry A" KE=-1.104719694929D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196627 -0.851561 2 O -1.128489 -0.828987 3 O -0.744764 -0.538519 4 O -0.568251 -0.331012 5 O -0.553338 -0.324822 6 O -0.548287 -0.314288 7 O -0.448635 -0.221348 8 O -0.447728 -0.218488 9 O -0.360842 -0.191550 10 V -0.022402 -0.065835 11 V 0.007585 -0.031544 12 V 0.105506 0.049263 13 V 0.297944 0.009929 14 V 0.305773 -0.064312 15 V 0.308867 -0.036667 16 V 0.320900 -0.041566 17 V 0.346871 0.010664 Total kinetic energy from orbitals=-7.641150475182D+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 -0.001298140 -0.000000356 -0.000519419 2 8 0.001173281 0.000000237 0.000912597 3 8 0.000124858 0.000000119 -0.000393178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298140 RMS 0.000693987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478191 RMS 0.000913415 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.18393 R2 0.00000 1.19043 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.18393 1.19043 RFO step: Lambda=-2.65669966D-06 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112692 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65764 -0.00148 0.00000 -0.00125 -0.00125 2.65639 R2 2.65557 -0.00038 0.00000 -0.00032 -0.00032 2.65525 A1 2.41806 0.00041 0.00000 0.00166 0.00166 2.41972 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.328350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -5.396271 -1.623971 2.293305 2 8 0 -6.408289 -1.624139 1.317693 3 8 0 -5.281406 -1.624198 3.693699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405702 0.000000 3 O 1.405097 2.629690 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 0.248159 0.000000 2 8 0 1.314845 -0.249016 0.000000 3 8 0 -1.314845 -0.247302 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3030568 9.1381036 8.5305350 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 54.2374375915 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: "H:\TSLAB\exercise\3\SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000246 Ang= -0.03 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=1.32D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100134703046 A.U. after 10 cycles NFock= 9 Conv=0.84D-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 -0.000870894 -0.000000264 -0.000214747 2 8 0.000749784 0.000000163 0.000520511 3 8 0.000121110 0.000000101 -0.000305764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870894 RMS 0.000440434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901052 RMS 0.000591185 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.26D-06 DEPred=-1.33D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-03 DXNew= 5.0454D-01 6.3045D-03 Trust test= 1.70D+00 RLast= 2.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.78043 R2 -0.14931 1.14508 A1 0.21050 0.05656 0.18619 ITU= 1 0 Eigenvalues --- 0.10948 0.80346 1.19875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.05062390D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.34164 -2.34164 Iteration 1 RMS(Cart)= 0.00365350 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65639 -0.00090 -0.00292 0.00010 -0.00282 2.65357 R2 2.65525 -0.00029 -0.00075 -0.00015 -0.00090 2.65435 A1 2.41972 0.00039 0.00389 0.00165 0.00554 2.42526 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.004821 0.001800 NO RMS Displacement 0.003651 0.001200 NO Predicted change in Energy=-2.475183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -5.398822 -1.623972 2.294132 2 8 0 -6.407146 -1.624139 1.316847 3 8 0 -5.279997 -1.624197 3.693718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404210 0.000000 3 O 1.404621 2.630586 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 0.246164 0.000000 2 8 0 1.315293 -0.245577 0.000000 3 8 0 -1.315293 -0.246751 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.3907490 9.1318790 8.5341895 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 54.2450301013 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: "H:\TSLAB\exercise\3\SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000513 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=4.61D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137373872 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.000094552 -0.000000040 0.000383796 2 8 -0.000163133 -0.000000006 -0.000267061 3 8 0.000068581 0.000000046 -0.000116735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383796 RMS 0.000174006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303008 RMS 0.000221453 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= -2.67D-06 DEPred=-2.48D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-03 DXNew= 5.0454D-01 1.8846D-02 Trust test= 1.08D+00 RLast= 6.28D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.95511 R2 -0.15765 1.13545 A1 0.24340 0.07070 0.16776 ITU= 1 1 0 Eigenvalues --- 0.08661 0.94067 1.23103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.77886445D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.86594 -6.21997 4.35403 Iteration 1 RMS(Cart)= 0.00214716 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 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 2.65357 0.00030 0.00017 0.00002 0.00019 2.65376 R2 2.65435 -0.00011 -0.00028 -0.00013 -0.00041 2.65394 A1 2.42526 0.00021 0.00311 0.00000 0.00311 2.42837 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000221 0.000300 YES Maximum Displacement 0.002263 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-2.411426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -5.400020 -1.623973 2.294819 2 8 0 -6.406870 -1.624139 1.315870 3 8 0 -5.279076 -1.624197 3.694008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404311 0.000000 3 O 1.404406 2.632007 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 0.245132 0.000000 2 8 0 1.316004 -0.244995 0.000000 3 8 0 -1.316004 -0.245269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4914097 9.1220233 8.5302498 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 54.2427194130 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: "H:\TSLAB\exercise\3\SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000160 Ang= 0.02 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=2.84D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137762771 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000020716 -0.000000010 0.000089797 2 8 -0.000013529 -0.000000002 -0.000012455 3 8 -0.000007187 0.000000012 -0.000077342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089797 RMS 0.000040640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077673 RMS 0.000046090 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.89D-07 DEPred=-2.41D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 3.14D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.63706 R2 -0.04658 1.09695 A1 0.04630 0.13560 0.08207 ITU= 0 1 1 0 Eigenvalues --- 0.05958 0.63838 1.11813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.14395 -3.25772 7.05594 -4.94217 Iteration 1 RMS(Cart)= 0.00006570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 0.00002 0.00001 0.00000 0.00001 2.65377 R2 2.65394 -0.00008 -0.00015 0.00000 -0.00015 2.65379 A1 2.42837 0.00000 0.00005 0.00000 0.00005 2.42842 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.361480D-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) 1.4044 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.1353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -5.400020 -1.623973 2.294819 2 8 0 -6.406870 -1.624139 1.315870 3 8 0 -5.279076 -1.624197 3.694008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404311 0.000000 3 O 1.404406 2.632007 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 0.245132 0.000000 2 8 0 1.316004 -0.244995 0.000000 3 8 0 -1.316004 -0.245269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4914097 9.1220233 8.5302498 ********************************************************************** 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 -- -1.19676 -1.12963 -0.74432 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00738 0.10696 0.30005 0.30761 Alpha virt. eigenvalues -- 0.31065 0.32310 0.34851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19676 -1.12963 -0.74432 -0.56854 -0.55393 1 1 S 1S 0.63681 0.00038 -0.51945 0.00000 0.11763 2 1PX 0.00032 -0.49621 0.00003 0.00000 0.00036 3 1PY -0.20236 -0.00016 -0.06810 0.00000 0.55903 4 1PZ 0.00000 0.00000 0.00000 0.61598 0.00000 5 1D 0 -0.07198 -0.00004 -0.01380 0.00000 -0.01875 6 1D+1 0.00000 0.00000 0.00000 0.00005 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04435 0.00000 8 1D+2 0.09851 0.00003 0.01650 0.00000 0.11609 9 1D-2 -0.00004 0.07502 0.00000 0.00000 0.00001 10 2 O 1S 0.44974 -0.58432 0.52151 0.00000 0.08553 11 1PX -0.25193 0.16133 0.27726 0.00000 0.23164 12 1PY 0.06288 -0.07905 -0.11700 0.00000 0.51874 13 1PZ 0.00000 0.00000 0.00000 0.55627 0.00000 14 3 O 1S 0.44905 0.58486 0.52153 0.00000 0.08625 15 1PX 0.25171 0.16163 -0.27722 0.00000 -0.23265 16 1PY 0.06283 0.07915 -0.11705 0.00000 0.51787 17 1PZ 0.00000 0.00000 0.00000 0.55603 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 -0.02179 1 1 S 1S 0.00015 0.00000 0.00002 0.51204 0.00000 2 1PX -0.37001 0.00000 -0.07141 0.00000 0.00000 3 1PY 0.00056 0.00000 0.00009 0.29422 0.00000 4 1PZ 0.00000 0.00010 0.00000 0.00000 0.78695 5 1D 0 -0.00002 0.00000 0.00000 0.19274 0.00000 6 1D+1 0.00000 -0.21125 0.00000 0.00000 -0.00003 7 1D-1 0.00000 -0.00002 0.00000 0.00000 0.07988 8 1D+2 0.00012 0.00000 0.00004 -0.32732 0.00000 9 1D-2 0.05397 0.00000 -0.20717 -0.00005 0.00000 10 2 O 1S 0.33377 0.00000 -0.00257 0.00914 0.00000 11 1PX 0.48724 0.00000 -0.35930 0.36836 0.00000 12 1PY -0.28510 0.00000 -0.58885 -0.34308 0.00000 13 1PZ 0.00000 -0.69105 0.00000 0.00000 -0.43263 14 3 O 1S -0.33357 0.00000 0.00259 0.00915 0.00000 15 1PX 0.48667 0.00000 -0.35950 -0.36830 0.00000 16 1PY 0.28631 0.00000 0.58897 -0.34316 0.00000 17 1PZ 0.00000 0.69125 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00738 0.10696 0.30005 0.30761 0.31065 1 1 S 1S -0.15777 -0.00002 0.12915 0.00000 -0.08396 2 1PX -0.00010 0.75969 0.00002 0.00000 -0.00001 3 1PY 0.74313 0.00010 -0.00819 0.00000 0.05497 4 1PZ 0.00000 0.00000 0.00000 -0.03569 0.00000 5 1D 0 -0.15463 0.00002 -0.00863 0.00000 0.96599 6 1D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99582 0.00000 8 1D+2 0.07375 -0.00009 0.92461 0.00000 0.09520 9 1D-2 -0.00002 0.28407 0.00028 0.00000 -0.00008 10 2 O 1S 0.09697 -0.19812 -0.07820 0.00000 0.05561 11 1PX -0.35153 0.25976 0.16544 0.00000 -0.13858 12 1PY -0.25255 -0.25366 -0.17509 0.00000 0.03954 13 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 14 3 O 1S 0.09694 0.19810 -0.07818 0.00000 0.05560 15 1PX 0.35157 0.25980 -0.16544 0.00000 0.13859 16 1PY -0.25249 0.25372 -0.17507 0.00000 0.03955 17 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 16 17 V V Eigenvalues -- 0.32310 0.34851 1 1 S 1S 0.00000 -0.00003 2 1PX 0.00000 -0.18614 3 1PY 0.00000 0.00000 4 1PZ 0.00001 0.00000 5 1D 0 0.00000 0.00009 6 1D+1 0.97743 0.00000 7 1D-1 0.00006 0.00000 8 1D+2 0.00000 -0.00025 9 1D-2 0.00000 0.93158 10 2 O 1S 0.00000 0.08761 11 1PX 0.00000 -0.20039 12 1PY 0.00000 -0.03069 13 1PZ -0.14939 0.00000 14 3 O 1S 0.00000 -0.08755 15 1PX 0.00000 -0.20032 16 1PY 0.00000 0.03067 17 1PZ 0.14936 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX -0.00002 0.77646 3 1PY 0.24584 0.00001 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.11564 -0.00001 0.12347 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 0.00002 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05464 0.00000 8 1D+2 -0.19957 0.00003 -0.10493 0.00000 -0.14517 9 1D-2 -0.00003 -0.08480 -0.00001 0.00000 -0.00002 10 2 O 1S 0.06013 0.33365 -0.15148 0.00000 -0.07880 11 1PX -0.17693 -0.46935 0.54037 0.00000 0.16190 12 1PY -0.02784 0.37394 0.36819 0.00000 -0.15750 13 1PZ 0.00000 0.00000 0.00000 0.68516 0.00000 14 3 O 1S 0.06012 -0.33357 -0.15151 0.00000 -0.07878 15 1PX 0.17694 -0.46923 -0.54053 0.00000 -0.16186 16 1PY -0.02780 -0.37412 0.36800 0.00000 -0.15753 17 1PZ 0.00000 0.00000 0.00000 0.68514 0.00000 6 7 8 9 10 6 1D+1 0.08925 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 0.00003 0.10292 10 2 O 1S 0.00000 0.00000 0.11973 -0.05061 1.86893 11 1PX 0.00000 0.00000 -0.22776 0.22565 0.24750 12 1PY 0.00000 0.00000 0.35344 0.20139 -0.07793 13 1PZ 0.29202 -0.04931 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11968 0.05063 0.05662 15 1PX 0.00000 0.00000 0.22763 0.22576 0.02856 16 1PY 0.00000 0.00000 0.35352 -0.20121 0.11235 17 1PZ -0.29199 -0.04934 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44444 12 1PY 0.01081 1.67742 13 1PZ 0.00000 0.00000 1.57396 14 3 O 1S -0.02857 0.11232 0.00000 1.86898 15 1PX 0.12508 0.22820 0.00000 -0.24746 1.44439 16 1PY -0.22814 -0.06137 0.00000 -0.07797 -0.01089 17 1PZ 0.00000 0.00000 -0.33677 0.00000 0.00000 16 17 16 1PY 1.67744 17 1PZ 0.00000 1.57400 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.77646 3 1PY 0.00000 0.00000 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08925 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 0.00000 0.10292 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86893 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44444 12 1PY 0.00000 1.67742 13 1PZ 0.00000 0.00000 1.57396 14 3 O 1S 0.00000 0.00000 0.00000 1.86898 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44439 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67744 17 1PZ 0.00000 1.57400 Gross orbital populations: 1 1 1 S 1S 1.90276 2 1PX 0.77646 3 1PY 0.88934 4 1PZ 0.75886 5 1D 0 0.08575 6 1D+1 0.08925 7 1D-1 0.00393 8 1D+2 0.26119 9 1D-2 0.10292 10 2 O 1S 1.86893 11 1PX 1.44444 12 1PY 1.67742 13 1PZ 1.57396 14 3 O 1S 1.86898 15 1PX 1.44439 16 1PY 1.67744 17 1PZ 1.57400 Condensed to atoms (all electrons): 1 2 3 1 S 4.870457 0.000000 0.000000 2 O 0.000000 6.564747 0.000000 3 O 0.000000 0.000000 6.564796 Mulliken charges: 1 1 S 1.129543 2 O -0.564747 3 O -0.564796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129543 2 O -0.564747 3 O -0.564796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424271941295D+01 E-N=-8.904474451618D+01 KE=-7.645236634510D+00 Symmetry A' KE=-6.539349559563D+00 Symmetry A" KE=-1.105887074948D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196760 -0.852122 2 O -1.129628 -0.830127 3 O -0.744315 -0.538176 4 O -0.568537 -0.331351 5 O -0.553926 -0.325281 6 O -0.547790 -0.313907 7 O -0.448710 -0.221592 8 O -0.447850 -0.218812 9 O -0.360351 -0.191251 10 V -0.021793 -0.065380 11 V 0.007384 -0.031899 12 V 0.106955 0.051008 13 V 0.300053 0.010199 14 V 0.307610 -0.064450 15 V 0.310647 -0.036182 16 V 0.323095 -0.041369 17 V 0.348509 0.009850 Total kinetic energy from orbitals=-7.645236634510D+00 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|O2S1|HA3915|23-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|S,-5.4000195577,-1.6239725857,2.294818 9405|O,-6.4068698306,-1.6241386406,1.3158698372|O,-5.2790756018,-1.624 1967536,3.6940080023||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.100137 8|RMSD=3.823e-009|RMSF=4.064e-005|Dipole=0.7007157,0.0003087,-0.332525 8|PG=CS [SG(O2S1)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 15:35:22 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=1,24=100,25=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=3,18=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: "H:\TSLAB\exercise\3\SO2 PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-5.4000195577,-1.6239725857,2.2948189405 O,0,-6.4068698306,-1.6241386406,1.3158698372 O,0,-5.2790756018,-1.6241967536,3.6940080023 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) 1.4044 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1353 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 -5.400020 -1.623973 2.294819 2 8 0 -6.406870 -1.624139 1.315870 3 8 0 -5.279076 -1.624197 3.694008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404311 0.000000 3 O 1.404406 2.632007 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 0.245132 0.000000 2 8 0 1.316004 -0.244995 0.000000 3 8 0 -1.316004 -0.245269 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4914097 9.1220233 8.5302498 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.463231531818 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 2.486886211163 -0.462972629308 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.486886211163 -0.463490434327 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 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 54.2427194130 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: "H:\TSLAB\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) = -0.100137762771 A.U. after 2 cycles NFock= 1 Conv=0.44D-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=6.32D-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= 8 RMS=2.77D-07 Max=1.11D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=6.87D-08 Max=2.63D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.32D-09 Max=2.65D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.69 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 -- -1.19676 -1.12963 -0.74432 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00738 0.10696 0.30005 0.30761 Alpha virt. eigenvalues -- 0.31065 0.32310 0.34851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19676 -1.12963 -0.74432 -0.56854 -0.55393 1 1 S 1S 0.63681 0.00038 -0.51945 0.00000 0.11763 2 1PX 0.00032 -0.49621 0.00003 0.00000 0.00036 3 1PY -0.20236 -0.00016 -0.06810 0.00000 0.55903 4 1PZ 0.00000 0.00000 0.00000 0.61598 0.00000 5 1D 0 -0.07198 -0.00004 -0.01380 0.00000 -0.01875 6 1D+1 0.00000 0.00000 0.00000 0.00005 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04435 0.00000 8 1D+2 0.09851 0.00003 0.01650 0.00000 0.11609 9 1D-2 -0.00004 0.07502 0.00000 0.00000 0.00001 10 2 O 1S 0.44974 -0.58432 0.52151 0.00000 0.08553 11 1PX -0.25193 0.16133 0.27726 0.00000 0.23164 12 1PY 0.06288 -0.07905 -0.11700 0.00000 0.51874 13 1PZ 0.00000 0.00000 0.00000 0.55627 0.00000 14 3 O 1S 0.44905 0.58486 0.52153 0.00000 0.08625 15 1PX 0.25171 0.16163 -0.27722 0.00000 -0.23265 16 1PY 0.06283 0.07915 -0.11705 0.00000 0.51787 17 1PZ 0.00000 0.00000 0.00000 0.55603 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 -0.02179 1 1 S 1S 0.00015 0.00000 0.00002 0.51204 0.00000 2 1PX -0.37001 0.00000 -0.07141 0.00000 0.00000 3 1PY 0.00056 0.00000 0.00009 0.29422 0.00000 4 1PZ 0.00000 0.00010 0.00000 0.00000 0.78695 5 1D 0 -0.00002 0.00000 0.00000 0.19274 0.00000 6 1D+1 0.00000 -0.21125 0.00000 0.00000 -0.00003 7 1D-1 0.00000 -0.00002 0.00000 0.00000 0.07988 8 1D+2 0.00012 0.00000 0.00004 -0.32732 0.00000 9 1D-2 0.05397 0.00000 -0.20717 -0.00005 0.00000 10 2 O 1S 0.33377 0.00000 -0.00257 0.00914 0.00000 11 1PX 0.48724 0.00000 -0.35930 0.36836 0.00000 12 1PY -0.28510 0.00000 -0.58885 -0.34308 0.00000 13 1PZ 0.00000 -0.69105 0.00000 0.00000 -0.43263 14 3 O 1S -0.33357 0.00000 0.00259 0.00915 0.00000 15 1PX 0.48667 0.00000 -0.35950 -0.36830 0.00000 16 1PY 0.28631 0.00000 0.58897 -0.34316 0.00000 17 1PZ 0.00000 0.69125 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00738 0.10696 0.30005 0.30761 0.31065 1 1 S 1S -0.15777 -0.00002 0.12915 0.00000 -0.08396 2 1PX -0.00010 0.75969 0.00002 0.00000 -0.00001 3 1PY 0.74313 0.00010 -0.00819 0.00000 0.05497 4 1PZ 0.00000 0.00000 0.00000 -0.03569 0.00000 5 1D 0 -0.15463 0.00002 -0.00863 0.00000 0.96599 6 1D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99582 0.00000 8 1D+2 0.07375 -0.00009 0.92461 0.00000 0.09520 9 1D-2 -0.00002 0.28407 0.00028 0.00000 -0.00008 10 2 O 1S 0.09697 -0.19812 -0.07820 0.00000 0.05561 11 1PX -0.35153 0.25976 0.16544 0.00000 -0.13858 12 1PY -0.25255 -0.25366 -0.17509 0.00000 0.03954 13 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 14 3 O 1S 0.09694 0.19810 -0.07818 0.00000 0.05560 15 1PX 0.35157 0.25980 -0.16544 0.00000 0.13859 16 1PY -0.25249 0.25372 -0.17507 0.00000 0.03955 17 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 16 17 V V Eigenvalues -- 0.32310 0.34851 1 1 S 1S 0.00000 -0.00003 2 1PX 0.00000 -0.18614 3 1PY 0.00000 0.00000 4 1PZ 0.00001 0.00000 5 1D 0 0.00000 0.00009 6 1D+1 0.97743 0.00000 7 1D-1 0.00006 0.00000 8 1D+2 0.00000 -0.00025 9 1D-2 0.00000 0.93158 10 2 O 1S 0.00000 0.08761 11 1PX 0.00000 -0.20039 12 1PY 0.00000 -0.03069 13 1PZ -0.14939 0.00000 14 3 O 1S 0.00000 -0.08755 15 1PX 0.00000 -0.20032 16 1PY 0.00000 0.03067 17 1PZ 0.14936 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX -0.00002 0.77646 3 1PY 0.24584 0.00001 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.11564 -0.00001 0.12347 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 0.00002 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05464 0.00000 8 1D+2 -0.19957 0.00003 -0.10493 0.00000 -0.14517 9 1D-2 -0.00003 -0.08480 -0.00001 0.00000 -0.00002 10 2 O 1S 0.06013 0.33365 -0.15148 0.00000 -0.07880 11 1PX -0.17693 -0.46935 0.54037 0.00000 0.16190 12 1PY -0.02784 0.37394 0.36819 0.00000 -0.15750 13 1PZ 0.00000 0.00000 0.00000 0.68516 0.00000 14 3 O 1S 0.06012 -0.33357 -0.15151 0.00000 -0.07878 15 1PX 0.17694 -0.46923 -0.54053 0.00000 -0.16186 16 1PY -0.02780 -0.37412 0.36800 0.00000 -0.15753 17 1PZ 0.00000 0.00000 0.00000 0.68514 0.00000 6 7 8 9 10 6 1D+1 0.08925 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 0.00003 0.10292 10 2 O 1S 0.00000 0.00000 0.11973 -0.05061 1.86893 11 1PX 0.00000 0.00000 -0.22776 0.22565 0.24750 12 1PY 0.00000 0.00000 0.35344 0.20139 -0.07793 13 1PZ 0.29202 -0.04931 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11968 0.05063 0.05662 15 1PX 0.00000 0.00000 0.22763 0.22576 0.02856 16 1PY 0.00000 0.00000 0.35352 -0.20121 0.11235 17 1PZ -0.29199 -0.04934 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44444 12 1PY 0.01081 1.67742 13 1PZ 0.00000 0.00000 1.57396 14 3 O 1S -0.02857 0.11232 0.00000 1.86898 15 1PX 0.12508 0.22820 0.00000 -0.24746 1.44439 16 1PY -0.22814 -0.06137 0.00000 -0.07797 -0.01089 17 1PZ 0.00000 0.00000 -0.33677 0.00000 0.00000 16 17 16 1PY 1.67744 17 1PZ 0.00000 1.57400 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.77646 3 1PY 0.00000 0.00000 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08925 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 0.00000 0.10292 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86893 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44444 12 1PY 0.00000 1.67742 13 1PZ 0.00000 0.00000 1.57396 14 3 O 1S 0.00000 0.00000 0.00000 1.86898 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44439 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67744 17 1PZ 0.00000 1.57400 Gross orbital populations: 1 1 1 S 1S 1.90276 2 1PX 0.77646 3 1PY 0.88934 4 1PZ 0.75886 5 1D 0 0.08575 6 1D+1 0.08925 7 1D-1 0.00393 8 1D+2 0.26119 9 1D-2 0.10292 10 2 O 1S 1.86893 11 1PX 1.44444 12 1PY 1.67742 13 1PZ 1.57396 14 3 O 1S 1.86898 15 1PX 1.44439 16 1PY 1.67744 17 1PZ 1.57400 Condensed to atoms (all electrons): 1 2 3 1 S 4.870457 0.000000 0.000000 2 O 0.000000 6.564747 0.000000 3 O 0.000000 0.000000 6.564796 Mulliken charges: 1 1 S 1.129543 2 O -0.564747 3 O -0.564796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129543 2 O -0.564747 3 O -0.564796 APT charges: 1 1 S 1.263916 2 O -0.631918 3 O -0.631997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263916 2 O -0.631918 3 O -0.631997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424271941295D+01 E-N=-8.904474451530D+01 KE=-7.645236634694D+00 Symmetry A' KE=-6.539349559310D+00 Symmetry A" KE=-1.105887075384D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196760 -0.852122 2 O -1.129628 -0.830127 3 O -0.744315 -0.538176 4 O -0.568537 -0.331351 5 O -0.553926 -0.325281 6 O -0.547790 -0.313907 7 O -0.448710 -0.221592 8 O -0.447850 -0.218812 9 O -0.360351 -0.191251 10 V -0.021793 -0.065380 11 V 0.007384 -0.031899 12 V 0.106955 0.051008 13 V 0.300053 0.010199 14 V 0.307610 -0.064450 15 V 0.310647 -0.036182 16 V 0.323095 -0.041369 17 V 0.348509 0.009850 Total kinetic energy from orbitals=-7.645236634694D+00 Exact polarizability: 44.171 0.005 10.193 0.000 0.000 7.694 Approx polarizability: 50.678 0.005 8.653 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 --- -4.0242 -0.0015 -0.0012 0.0043 4.4175 8.3672 Low frequencies --- 224.5332 992.6823 1284.2144 Diagonal vibrational polarizability: 3.4238257 34.1337238 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 -- 224.5331 992.6823 1284.2144 Red. masses -- 20.3583 16.5854 20.8734 Frc consts -- 0.6047 9.6293 20.2823 IR Inten -- 63.1288 15.9680 209.8232 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 -- 13.72516 197.84440 211.56956 X 1.00000 -0.00011 0.00000 Y 0.00011 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31058 0.43779 0.40939 Rotational constants (GHZ): 131.49141 9.12202 8.53025 Zero-point vibrational energy 14961.9 (Joules/Mol) 3.57597 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.05 1428.25 1847.70 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009104 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 61.413 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 2.048 Vibration 1 0.649 1.804 1.922 Q Log10(Q) Ln(Q) Total Bot 0.630291D+09 8.799541 20.261692 Total V=0 0.263478D+12 11.420745 26.297236 Vib (Bot) 0.365351D-02 -2.437290 -5.612068 Vib (Bot) 1 0.879267D+00 -0.055879 -0.128667 Vib (V=0) 0.152726D+01 0.183914 0.423477 Vib (V=0) 1 0.151149D+01 0.179405 0.413095 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858013D+04 3.933494 9.057204 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020716 -0.000000010 0.000089798 2 8 -0.000013529 -0.000000002 -0.000012455 3 8 -0.000007187 0.000000012 -0.000077342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089798 RMS 0.000040640 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077674 RMS 0.000046090 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 0.54142 R2 0.00994 0.54123 A1 0.05948 0.05946 0.07091 ITU= 0 Eigenvalues --- 0.05661 0.53139 0.56556 Angle between quadratic step and forces= 30.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65376 0.00002 0.00000 0.00003 0.00003 2.65379 R2 2.65394 -0.00008 0.00000 -0.00015 -0.00015 2.65379 A1 2.42837 0.00000 0.00000 0.00009 0.00009 2.42846 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-6.157327D-09 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) 1.4044 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.1353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|O2S1|HA3915|23-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-5.4000195577,-1.6239725857,2.2948189405|O,-6.40 68698306,-1.6241386406,1.3158698372|O,-5.2790756018,-1.6241967536,3.69 40080023||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=4.394 e-010|RMSF=4.064e-005|ZeroPoint=0.0056987|Thermal=0.0091043|Dipole=0.7 007157,0.0003087,-0.3325258|DipoleDeriv=1.2632837,0.0001023,0.2696499, 0.0001023,0.8243661,-0.0000732,0.2695114,-0.0000732,1.7040978,-0.74616 55,-0.0000574,-0.3128062,-0.0000895,-0.4121606,-0.0000476,-0.1439635,0 .0000116,-0.7374278,-0.5171182,-0.000045,0.0431562,-0.0000128,-0.41220 27,0.0001207,-0.1255482,0.0000617,-0.9666703|Polar=16.4309993,0.000553 6,7.6935659,13.1541833,-0.0011544,37.9334404|HyperPolar=55.8607389,0.0 112287,-1.9584724,-0.002588,50.9295007,0.0096842,0.9290524,39.107485,0 .032334,-96.0096038|PG=CS [SG(O2S1)]|NImag=0||0.26211559,0.00003113,0. 00002131,0.31835344,-0.00003753,0.78224246,-0.25251862,-0.00003595,-0. 27544763,0.26080263,-0.00004242,0.00000743,-0.00004506,0.00004061,-0.0 0000713,-0.24146703,-0.00003316,-0.26974145,0.26620443,0.00003783,0.29 068211,-0.00959718,0.00000482,-0.04290564,-0.00828396,0.00000181,-0.02 473756,0.01788131,0.00001129,-0.00002877,0.00008259,-0.00000466,-0.000 00028,-0.00000467,-0.00000663,0.00002907,-0.07688622,0.00007069,-0.512 50093,0.00924309,0.00000722,-0.02094066,0.06764313,-0.00007792,0.53344 150||-0.00002072,0.,-0.00008980,0.00001353,0.,0.00001246,0.00000719,-0 .00000001,0.00007734|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 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 Fri Feb 23 15:35:25 2018.