Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6332. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reacta nts\PS4615_3_SO2_MIN_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 2.80488 1.11279 1.90254 O 2.69139 1.10994 3.30321 O 3.81802 1.1107 0.92714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4053 estimate D2E/DX2 ! ! R2 R(1,3) 1.4064 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 2.804883 1.112789 1.902539 2 8 0 2.691394 1.109937 3.303213 3 8 0 3.818019 1.110702 0.927137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405267 0.000000 3 O 1.406363 2.629643 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 1.314821 -0.247229 0.000000 3 8 0 -1.314821 -0.250326 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.6655344 9.1384318 8.5279894 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.470121694415 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 2.484650703780 -0.467194910061 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 -2.484650703780 -0.473048478770 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 54.2335715119 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) = -0.100132443151 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 -0.44863 -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 0.45326 -0.58186 0.52121 0.00000 0.08154 11 1PX -0.25285 0.15937 0.27656 0.00000 0.22893 12 1PY 0.06425 -0.07972 -0.11816 0.00000 0.52259 13 1PZ 0.00000 0.00000 0.00000 0.55759 0.00000 14 3 O 1S 0.44552 0.58794 0.52141 0.00000 0.09172 15 1PX 0.25030 0.16275 -0.27609 0.00000 -0.24314 16 1PY 0.06370 0.08088 -0.11865 0.00000 0.51095 17 1PZ 0.00000 0.00000 0.00000 0.55488 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54829 -0.44863 -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 0.33498 0.00000 -0.00243 0.00987 0.00000 11 1PX 0.48856 0.00000 -0.36265 0.36495 0.00000 12 1PY -0.28079 0.00000 -0.58548 -0.34689 0.00000 13 1PZ 0.00000 -0.69001 0.00000 0.00000 -0.43245 14 3 O 1S -0.33218 0.00000 0.00273 0.01005 0.00000 15 1PX 0.48060 0.00000 -0.36506 -0.36417 0.00000 16 1PY 0.29744 0.00000 0.58687 -0.34776 0.00000 17 1PZ 0.00000 0.69236 0.00000 0.00000 -0.43234 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 0.10158 9 1D-2 -0.00028 0.28736 0.00312 0.00000 -0.00089 10 2 O 1S 0.09814 -0.19700 -0.07782 0.00000 0.05510 11 1PX -0.35456 0.25665 0.16397 0.00000 -0.13767 12 1PY -0.24786 -0.25573 -0.17712 0.00000 0.03893 13 1PZ 0.00000 0.00000 0.00000 0.06032 0.00000 14 3 O 1S 0.09777 0.19688 -0.07757 0.00000 0.05502 15 1PX 0.35500 0.25716 -0.16389 0.00000 0.13787 16 1PY -0.24719 0.25638 -0.17692 0.00000 0.03906 17 1PZ 0.00000 0.00000 0.00000 0.06029 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 -0.00284 9 1D-2 0.00000 0.93051 10 2 O 1S 0.00000 0.08850 11 1PX 0.00000 -0.20237 12 1PY 0.00000 -0.02768 13 1PZ -0.14940 0.00000 14 3 O 1S 0.00000 -0.08790 15 1PX 0.00000 -0.20159 16 1PY 0.00000 0.02751 17 1PZ 0.14899 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 0.06056 0.33281 -0.15275 0.00000 -0.07814 11 1PX -0.17841 -0.46695 0.54400 0.00000 0.16000 12 1PY -0.02703 0.37749 0.36117 0.00000 -0.15845 13 1PZ 0.00000 0.00000 0.00000 0.68517 0.00000 14 3 O 1S 0.06039 -0.33187 -0.15306 0.00000 -0.07788 15 1PX 0.17849 -0.46559 -0.54580 0.00000 -0.15962 16 1PY -0.02662 -0.37954 0.35903 0.00000 -0.15878 17 1PZ 0.00000 0.00000 0.00000 0.68490 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 0.11828 -0.05084 1.86927 11 1PX 0.00000 0.00000 -0.22342 0.22765 0.24722 12 1PY 0.00000 0.00000 0.35549 0.19953 -0.07906 13 1PZ 0.29183 -0.04980 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11770 0.05108 0.05580 15 1PX 0.00000 0.00000 0.22192 0.22883 0.02662 16 1PY 0.00000 0.00000 0.35636 -0.19751 0.11282 17 1PZ -0.29151 -0.05015 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44325 12 1PY 0.01310 1.67902 13 1PZ 0.00000 0.00000 1.57405 14 3 O 1S -0.02672 0.11253 0.00000 1.86982 15 1PX 0.12985 0.22756 0.00000 -0.24671 1.44268 16 1PY -0.22698 -0.05560 0.00000 -0.07952 -0.01402 17 1PZ 0.00000 0.00000 -0.33668 0.00000 0.00000 16 17 16 1PY 1.67917 17 1PZ 0.00000 1.57451 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 1.86927 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 1.44325 12 1PY 0.00000 1.67902 13 1PZ 0.00000 0.00000 1.57405 14 3 O 1S 0.00000 0.00000 0.00000 1.86982 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44268 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 1.67917 17 1PZ 0.00000 1.57451 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 1.86927 11 1PX 1.44325 12 1PY 1.67902 13 1PZ 1.57405 14 3 O 1S 1.86982 15 1PX 1.44268 16 1PY 1.67917 17 1PZ 1.57451 Condensed to atoms (all electrons): 1 2 3 1 S 4.868233 0.000000 0.000000 2 O 0.000000 6.565599 0.000000 3 O 0.000000 0.000000 6.566169 Mulliken charges: 1 1 S 1.131767 2 O -0.565599 3 O -0.566169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.131767 2 O -0.565599 3 O -0.566169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0035 Y= 2.0106 Z= 0.0000 Tot= 2.0106 N-N= 5.423357151193D+01 E-N=-8.903233848210D+01 KE=-7.641149769815D+00 Symmetry A' KE=-6.536430266021D+00 Symmetry A" KE=-1.104719503794D+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 -0.553337 -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 -0.065836 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 -0.041567 17 V 0.346870 0.010664 Total kinetic energy from orbitals=-7.641149769815D+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 0.001298175 -0.000004419 -0.000519496 2 8 -0.000124850 0.000001485 -0.000393451 3 8 -0.001173325 0.000002935 0.000912947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298175 RMS 0.000694080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478447 RMS 0.000913582 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 1.19043 R2 0.00000 1.18393 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.18393 1.19043 RFO step: Lambda=-2.65726237D-06 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112676 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65557 -0.00038 0.00000 -0.00032 -0.00032 2.65525 R2 2.65764 -0.00148 0.00000 -0.00125 -0.00125 2.65639 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 0.000914 0.000300 NO Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.328631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.805700 1.112785 1.902741 2 8 0 2.691003 1.109939 3.303147 3 8 0 3.817592 1.110704 0.927001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405097 0.000000 3 O 1.405703 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 -0.247302 0.000000 3 8 0 -1.314845 -0.249016 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3030439 9.1381019 8.5305334 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 54.2374359477 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\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_SO2_MIN_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) = -0.100134702793 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 0.000870915 -0.000003284 -0.000214812 2 8 -0.000121123 0.000001259 -0.000305884 3 8 -0.000749792 0.000002025 0.000520696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870915 RMS 0.000440480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901169 RMS 0.000591262 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 6.3042D-03 Trust test= 1.70D+00 RLast= 2.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.14503 R2 -0.14936 0.78037 A1 0.05658 0.21049 0.18622 ITU= 1 0 Eigenvalues --- 0.10950 0.80339 1.19873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.05094342D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.34119 -2.34119 Iteration 1 RMS(Cart)= 0.00365278 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 1.84D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65525 -0.00029 -0.00075 -0.00015 -0.00090 2.65435 R2 2.65639 -0.00090 -0.00292 0.00010 -0.00282 2.65357 A1 2.41972 0.00039 0.00388 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 0.004820 0.001800 NO RMS Displacement 0.003650 0.001200 NO Predicted change in Energy=-2.475197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.808251 1.112772 1.903568 2 8 0 2.689595 1.109945 3.303166 3 8 0 3.816450 1.110711 0.926155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404621 0.000000 3 O 1.404210 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 -0.246751 0.000000 3 8 0 -1.315293 -0.245577 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.3903665 9.1318826 8.5341910 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 54.2450310229 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\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_SO2_MIN_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) = -0.100137373697 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 -0.000094442 -0.000000505 0.000383711 2 8 -0.000068633 0.000000578 -0.000116615 3 8 0.000163074 -0.000000073 -0.000267096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383711 RMS 0.000173972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302999 RMS 0.000221454 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 1.8843D-02 Trust test= 1.08D+00 RLast= 6.28D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.13541 R2 -0.15765 0.95508 A1 0.07073 0.24342 0.16780 ITU= 1 1 0 Eigenvalues --- 0.08662 0.94066 1.23100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.77921907D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.86607 -6.21956 4.35349 Iteration 1 RMS(Cart)= 0.00214779 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 2.04D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65435 -0.00011 -0.00028 -0.00013 -0.00041 2.65394 R2 2.65357 0.00030 0.00017 0.00002 0.00019 2.65376 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 0.002264 0.001800 NO RMS Displacement 0.002147 0.001200 NO Predicted change in Energy=-2.412674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.809449 1.112765 1.904255 2 8 0 2.688673 1.109948 3.303456 3 8 0 3.816173 1.110715 0.925178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404406 0.000000 3 O 1.404311 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 1.316003 -0.245269 0.000000 3 8 0 -1.316003 -0.244995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4913500 9.1220238 8.5302500 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 54.2427195212 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\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_SO2_MIN_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) = -0.100137762767 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 -0.000020717 -0.000000124 0.000089833 2 8 0.000007175 0.000000154 -0.000077356 3 8 0.000013542 -0.000000029 -0.000012477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089833 RMS 0.000040653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077686 RMS 0.000046100 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 1.09701 R2 -0.04674 0.63714 A1 0.13557 0.04629 0.08206 ITU= 0 1 1 0 Eigenvalues --- 0.05958 0.63843 1.11820 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: 2.14401 -3.25793 7.05555 -4.94163 Iteration 1 RMS(Cart)= 0.00006576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65394 -0.00008 -0.00015 0.00000 -0.00015 2.65379 R2 2.65376 0.00002 0.00001 0.00000 0.00001 2.65377 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=-2.372011D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! 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 2.809449 1.112765 1.904255 2 8 0 2.688673 1.109948 3.303456 3 8 0 3.816173 1.110715 0.925178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404406 0.000000 3 O 1.404311 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 1.316003 -0.245269 0.000000 3 8 0 -1.316003 -0.244995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4913500 9.1220238 8.5302500 ********************************************************************** 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 0.32309 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 0.44905 0.58486 0.52153 0.00000 0.08625 11 1PX -0.25171 -0.16163 0.27722 0.00000 0.23265 12 1PY 0.06283 0.07915 -0.11705 0.00000 0.51787 13 1PZ 0.00000 0.00000 0.00000 0.55603 0.00000 14 3 O 1S 0.44974 -0.58432 0.52151 0.00000 0.08553 15 1PX 0.25193 -0.16133 -0.27726 0.00000 -0.23164 16 1PY 0.06288 -0.07905 -0.11700 0.00000 0.51874 17 1PZ 0.00000 0.00000 0.00000 0.55627 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 0.33357 0.00000 0.00259 0.00915 0.00000 11 1PX 0.48667 0.00000 0.35951 0.36830 0.00000 12 1PY -0.28631 0.00000 0.58897 -0.34316 0.00000 13 1PZ 0.00000 0.69125 0.00000 0.00000 -0.43262 14 3 O 1S -0.33377 0.00000 -0.00257 0.00914 0.00000 15 1PX 0.48724 0.00000 0.35930 -0.36836 0.00000 16 1PY 0.28510 0.00000 -0.58885 -0.34308 0.00000 17 1PZ 0.00000 -0.69105 0.00000 0.00000 -0.43263 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 0.09694 -0.19810 -0.07818 0.00000 0.05560 11 1PX -0.35157 0.25980 0.16544 0.00000 -0.13859 12 1PY -0.25249 -0.25372 -0.17507 0.00000 0.03955 13 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 14 3 O 1S 0.09697 0.19812 -0.07820 0.00000 0.05561 15 1PX 0.35153 0.25976 -0.16544 0.00000 0.13858 16 1PY -0.25255 0.25366 -0.17509 0.00000 0.03954 17 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 16 17 V V Eigenvalues -- 0.32309 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 0.08755 11 1PX 0.00000 -0.20032 12 1PY 0.00000 -0.03067 13 1PZ -0.14936 0.00000 14 3 O 1S 0.00000 -0.08761 15 1PX 0.00000 -0.20039 16 1PY 0.00000 0.03069 17 1PZ 0.14939 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 0.06012 0.33357 -0.15151 0.00000 -0.07878 11 1PX -0.17694 -0.46923 0.54053 0.00000 0.16186 12 1PY -0.02780 0.37412 0.36800 0.00000 -0.15753 13 1PZ 0.00000 0.00000 0.00000 0.68514 0.00000 14 3 O 1S 0.06013 -0.33365 -0.15148 0.00000 -0.07880 15 1PX 0.17693 -0.46935 -0.54037 0.00000 -0.16190 16 1PY -0.02784 -0.37394 0.36819 0.00000 -0.15750 17 1PZ 0.00000 0.00000 0.00000 0.68516 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 0.11968 -0.05063 1.86898 11 1PX 0.00000 0.00000 -0.22763 0.22576 0.24746 12 1PY 0.00000 0.00000 0.35352 0.20121 -0.07797 13 1PZ 0.29199 -0.04934 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11973 0.05061 0.05662 15 1PX 0.00000 0.00000 0.22776 0.22565 0.02857 16 1PY 0.00000 0.00000 0.35344 -0.20139 0.11232 17 1PZ -0.29202 -0.04931 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44439 12 1PY 0.01089 1.67744 13 1PZ 0.00000 0.00000 1.57400 14 3 O 1S -0.02856 0.11235 0.00000 1.86893 15 1PX 0.12508 0.22814 0.00000 -0.24750 1.44444 16 1PY -0.22820 -0.06137 0.00000 -0.07793 -0.01081 17 1PZ 0.00000 0.00000 -0.33677 0.00000 0.00000 16 17 16 1PY 1.67742 17 1PZ 0.00000 1.57396 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 1.86898 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 1.44439 12 1PY 0.00000 1.67744 13 1PZ 0.00000 0.00000 1.57400 14 3 O 1S 0.00000 0.00000 0.00000 1.86893 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44444 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 1.67742 17 1PZ 0.00000 1.57396 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 1.86898 11 1PX 1.44439 12 1PY 1.67744 13 1PZ 1.57400 14 3 O 1S 1.86893 15 1PX 1.44444 16 1PY 1.67742 17 1PZ 1.57396 Condensed to atoms (all electrons): 1 2 3 1 S 4.870457 0.000000 0.000000 2 O 0.000000 6.564796 0.000000 3 O 0.000000 0.000000 6.564747 Mulliken charges: 1 1 S 1.129543 2 O -0.564796 3 O -0.564747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129543 2 O -0.564796 3 O -0.564747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424271952123D+01 E-N=-8.904474470759D+01 KE=-7.645236624025D+00 Symmetry A' KE=-6.539349552762D+00 Symmetry A" KE=-1.105887071263D+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=-7.645236624025D+00 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|O2S1|PS4615|19-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|S,2.809448956,1.112764889,1.90 42550099|O,2.6886732744,1.1099481721,3.3034558125|O,3.8161729296,1.110 714629,0.9251781776||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378 |RMSD=3.824e-009|RMSF=4.065e-005|Dipole=-0.700749,0.0038499,-0.3324341 |PG=CS [SG(O2S1)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:38:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_SO2_MIN_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,2.809448956,1.112764889,1.9042550099 O,0,2.6886732744,1.1099481721,3.3034558125 O,0,3.8161729296,1.110714629,0.9251781776 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4043 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 2.809449 1.112765 1.904255 2 8 0 2.688673 1.109948 3.303456 3 8 0 3.816173 1.110715 0.925178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404406 0.000000 3 O 1.404311 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 1.316003 -0.245269 0.000000 3 8 0 -1.316003 -0.244995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4913500 9.1220238 8.5302500 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.463231637041 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 2.486886141257 -0.463490640230 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 -2.486886141257 -0.462972633853 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 54.2427195212 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\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_SO2_MIN_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) = -0.100137762767 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 0.32309 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 0.44905 0.58486 0.52153 0.00000 0.08625 11 1PX -0.25171 -0.16163 0.27722 0.00000 0.23265 12 1PY 0.06283 0.07915 -0.11705 0.00000 0.51787 13 1PZ 0.00000 0.00000 0.00000 0.55603 0.00000 14 3 O 1S 0.44974 -0.58432 0.52151 0.00000 0.08553 15 1PX 0.25193 -0.16133 -0.27726 0.00000 -0.23164 16 1PY 0.06288 -0.07905 -0.11700 0.00000 0.51874 17 1PZ 0.00000 0.00000 0.00000 0.55627 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 0.33357 0.00000 0.00259 0.00915 0.00000 11 1PX 0.48667 0.00000 0.35951 0.36830 0.00000 12 1PY -0.28631 0.00000 0.58897 -0.34316 0.00000 13 1PZ 0.00000 0.69125 0.00000 0.00000 -0.43262 14 3 O 1S -0.33377 0.00000 -0.00257 0.00914 0.00000 15 1PX 0.48724 0.00000 0.35930 -0.36836 0.00000 16 1PY 0.28510 0.00000 -0.58885 -0.34308 0.00000 17 1PZ 0.00000 -0.69105 0.00000 0.00000 -0.43263 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 0.09694 -0.19810 -0.07818 0.00000 0.05560 11 1PX -0.35157 0.25980 0.16544 0.00000 -0.13859 12 1PY -0.25249 -0.25372 -0.17507 0.00000 0.03955 13 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 14 3 O 1S 0.09697 0.19812 -0.07820 0.00000 0.05561 15 1PX 0.35153 0.25976 -0.16544 0.00000 0.13858 16 1PY -0.25255 0.25366 -0.17509 0.00000 0.03954 17 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 16 17 V V Eigenvalues -- 0.32309 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 0.08755 11 1PX 0.00000 -0.20032 12 1PY 0.00000 -0.03067 13 1PZ -0.14936 0.00000 14 3 O 1S 0.00000 -0.08761 15 1PX 0.00000 -0.20039 16 1PY 0.00000 0.03069 17 1PZ 0.14939 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 0.06012 0.33357 -0.15151 0.00000 -0.07878 11 1PX -0.17694 -0.46923 0.54053 0.00000 0.16186 12 1PY -0.02780 0.37412 0.36800 0.00000 -0.15753 13 1PZ 0.00000 0.00000 0.00000 0.68514 0.00000 14 3 O 1S 0.06013 -0.33365 -0.15148 0.00000 -0.07880 15 1PX 0.17693 -0.46935 -0.54037 0.00000 -0.16190 16 1PY -0.02784 -0.37394 0.36819 0.00000 -0.15750 17 1PZ 0.00000 0.00000 0.00000 0.68516 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 0.11968 -0.05063 1.86898 11 1PX 0.00000 0.00000 -0.22763 0.22576 0.24746 12 1PY 0.00000 0.00000 0.35352 0.20121 -0.07797 13 1PZ 0.29199 -0.04934 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11973 0.05061 0.05662 15 1PX 0.00000 0.00000 0.22776 0.22565 0.02857 16 1PY 0.00000 0.00000 0.35344 -0.20139 0.11232 17 1PZ -0.29202 -0.04931 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44439 12 1PY 0.01089 1.67744 13 1PZ 0.00000 0.00000 1.57400 14 3 O 1S -0.02856 0.11235 0.00000 1.86893 15 1PX 0.12508 0.22814 0.00000 -0.24750 1.44444 16 1PY -0.22820 -0.06137 0.00000 -0.07793 -0.01081 17 1PZ 0.00000 0.00000 -0.33677 0.00000 0.00000 16 17 16 1PY 1.67742 17 1PZ 0.00000 1.57396 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 1.86898 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 1.44439 12 1PY 0.00000 1.67744 13 1PZ 0.00000 0.00000 1.57400 14 3 O 1S 0.00000 0.00000 0.00000 1.86893 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44444 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 1.67742 17 1PZ 0.00000 1.57396 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 1.86898 11 1PX 1.44439 12 1PY 1.67744 13 1PZ 1.57400 14 3 O 1S 1.86893 15 1PX 1.44444 16 1PY 1.67742 17 1PZ 1.57396 Condensed to atoms (all electrons): 1 2 3 1 S 4.870457 0.000000 0.000000 2 O 0.000000 6.564796 0.000000 3 O 0.000000 0.000000 6.564747 Mulliken charges: 1 1 S 1.129543 2 O -0.564796 3 O -0.564747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129543 2 O -0.564796 3 O -0.564747 APT charges: 1 1 S 1.263916 2 O -0.631997 3 O -0.631918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263916 2 O -0.631997 3 O -0.631918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424271952123D+01 E-N=-8.904474470670D+01 KE=-7.645236624209D+00 Symmetry A' KE=-6.539349552510D+00 Symmetry A" KE=-1.105887071699D+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=-7.645236624209D+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 --- -4.0262 -0.0015 -0.0012 0.0043 4.4171 8.3683 Low frequencies --- 224.5333 992.6824 1284.2144 Diagonal vibrational polarizability: 3.4238254 34.1337119 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 -- 224.5332 992.6824 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 -- 13.72517 197.84439 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): 131.49135 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 -0.000020717 -0.000000124 0.000089833 2 8 0.000007175 0.000000154 -0.000077357 3 8 0.000013542 -0.000000029 -0.000012477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089833 RMS 0.000040653 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077687 RMS 0.000046101 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 0.54123 R2 0.00994 0.54142 A1 0.05946 0.05948 0.07091 ITU= 0 Eigenvalues --- 0.05661 0.53139 0.56556 Angle between quadratic step and forces= 30.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65394 -0.00008 0.00000 -0.00015 -0.00015 2.65379 R2 2.65376 0.00002 0.00000 0.00003 0.00003 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 0.000078 0.001200 YES Predicted change in Energy=-6.160958D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4044 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|O2S1|PS4615|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,2.809448956,1.112764889,1.9042550099|O,2.6886732 744,1.1099481721,3.3034558125|O,3.8161729296,1.110714629,0.9251781776| |Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=4.394e-010|RMS F=4.065e-005|ZeroPoint=0.0056987|Thermal=0.0091043|Dipole=-0.700749,0. 0038499,-0.3324341|DipoleDeriv=1.2632112,-0.0012693,-0.2695984,-0.0012 697,0.8243739,-0.0009267,-0.2694599,-0.0009273,1.7041628,-0.5171065,0. 0005607,-0.0432083,0.0001576,-0.4122071,0.0015133,0.125494,0.0007777,- 0.9666779,-0.7461047,0.0007087,0.3128068,0.0011121,-0.4121641,-0.00058 66,0.1439662,0.0001496,-0.7374852|Polar=16.4276949,-0.0066592,7.693630 3,-13.1515431,-0.0149188,37.9366802|HyperPolar=-55.8408226,0.1388825,1 .9582017,-0.0322758,50.926366,-0.1198266,0.9283295,-39.1315415,0.40444 23,-95.9935809|PG=CS [SG(O2S1)]|NImag=0||0.26203471,-0.00038194,0.0000 2411,-0.31829012,-0.00048140,0.78232056,-0.00958271,-0.00006072,0.0428 4514,0.01786483,-0.00014191,-0.00003063,0.00103774,0.00008371,0.000031 04,0.07682529,0.00088958,-0.51251353,-0.06758089,-0.00097993,0.5334560 0,-0.25245220,0.00044266,0.27544482,-0.00828196,0.00005820,-0.00924440 ,0.26073421,0.00052386,0.00000648,-0.00055634,-0.00002299,-0.00000039, 0.00009035,-0.00050086,-0.00000607,0.24146464,-0.00040817,-0.26980695, 0.02473584,-0.00005782,-0.02094256,-0.26620031,0.00046599,0.29074951|| 0.00002072,0.00000012,-0.00008983,-0.00000717,-0.00000015,0.00007736,- 0.00001354,0.00000003,0.00001248|||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:39:01 2018.