Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6940. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -so2-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 -3.62229 -0.26316 0. O -2.89001 1.01101 0. O -5.29229 -0.26316 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4696 estimate D2E/DX2 ! ! R2 R(1,3) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 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 -3.622291 -0.263158 0.000000 2 8 0 -2.890013 1.011006 0.000000 3 8 0 -5.292291 -0.263158 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.469600 0.000000 3 O 1.670000 2.719271 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 0.395507 0.000000 2 8 0 1.345015 -0.196656 0.000000 3 8 0 -1.345015 -0.594358 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 51.8388310 8.5090785 7.3092952 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.747400376943 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 2.541710774452 -0.371626588184 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 -2.541710774452 -1.123174165701 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 52.6530632024 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= 6 Cut=1.00D-07 Err=2.97D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.515403527837E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9929 ********************************************************************** 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 -- -1.16097 -0.99579 -0.78082 -0.57146 -0.53856 Alpha occ. eigenvalues -- -0.51924 -0.41580 -0.41396 -0.38784 Alpha virt. eigenvalues -- -0.07184 -0.01270 0.03207 0.16654 0.18852 Alpha virt. eigenvalues -- 0.19131 0.19242 0.22920 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16097 -0.99579 -0.78082 -0.57146 -0.53856 1 1 S 1S 0.54115 0.30037 0.58333 -0.03703 0.00000 2 1PX 0.25105 -0.33007 -0.03316 0.43822 0.00000 3 1PY -0.19227 -0.14359 0.04547 0.18549 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.59460 5 1D 0 -0.05229 -0.01426 0.00126 -0.00993 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.08036 7 1D-1 0.00000 0.00000 0.00000 0.00000 -0.04822 8 1D+2 0.06193 0.00111 -0.00168 0.05538 0.00000 9 1D-2 -0.04212 0.05877 0.00554 -0.07534 0.00000 10 2 O 1S 0.68887 -0.31615 -0.51809 -0.28468 0.00000 11 1PX -0.29528 -0.01538 -0.26504 -0.34846 0.00000 12 1PY 0.11396 -0.04319 0.11741 0.45522 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.73637 14 3 O 1S 0.11096 0.78436 -0.50542 0.30068 0.00000 15 1PX 0.10033 0.19278 0.17531 -0.40001 0.00000 16 1PY 0.04148 0.14876 0.13375 -0.32131 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.30892 6 7 8 9 10 O O O O V Eigenvalues -- -0.51924 -0.41580 -0.41396 -0.38784 -0.07184 1 1 S 1S 0.23920 -0.16376 0.00000 -0.37484 0.00000 2 1PX -0.12040 0.08147 0.00000 -0.03584 0.00000 3 1PY 0.50892 -0.24826 0.00000 -0.27865 0.00000 4 1PZ 0.00000 0.00000 0.17921 0.00000 0.78181 5 1D 0 0.01388 -0.04518 0.00000 -0.15598 0.00000 6 1D+1 0.00000 0.00000 -0.16724 0.00000 -0.05369 7 1D-1 0.00000 0.00000 -0.01343 0.00000 0.10318 8 1D+2 0.06357 0.04962 0.00000 0.27243 0.00000 9 1D-2 0.10644 0.16650 0.00000 0.01036 0.00000 10 2 O 1S 0.15142 -0.03421 0.00000 -0.01369 0.00000 11 1PX 0.54222 0.19957 0.00000 -0.27656 0.00000 12 1PY 0.49275 0.50473 0.00000 0.35345 0.00000 13 1PZ 0.00000 0.00000 -0.48053 0.00000 -0.43978 14 3 O 1S 0.02653 -0.03616 0.00000 -0.04219 0.00000 15 1PX -0.14497 0.66174 0.00000 -0.02814 0.00000 16 1PY 0.26883 -0.37112 0.00000 0.69118 0.00000 17 1PZ 0.00000 0.00000 0.84192 0.00000 -0.42643 11 12 13 14 15 V V V V V Eigenvalues -- -0.01270 0.03207 0.16654 0.18852 0.19131 1 1 S 1S -0.18634 -0.02764 0.10064 0.00000 0.00000 2 1PX -0.17470 0.71883 0.02353 0.00000 0.00000 3 1PY 0.68716 0.16338 -0.01121 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 -0.05282 0.01804 5 1D 0 -0.23723 0.01683 -0.27450 0.00000 0.00000 6 1D+1 0.00000 0.00000 0.00000 -0.12497 0.97318 7 1D-1 0.00000 0.00000 0.00000 0.98436 0.13377 8 1D+2 0.08991 -0.14367 0.81451 0.00000 0.00000 9 1D-2 -0.08719 0.34701 0.36783 0.00000 0.00000 10 2 O 1S 0.13154 -0.13306 -0.04955 0.00000 0.00000 11 1PX -0.42516 0.13795 0.09636 0.00000 0.00000 12 1PY -0.08694 -0.27182 -0.22937 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.09671 -0.15523 14 3 O 1S 0.06557 0.12229 -0.03004 0.00000 0.00000 15 1PX 0.42447 0.25392 -0.11888 0.00000 0.00000 16 1PY -0.02253 0.35274 -0.18903 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.05732 0.10301 16 17 V V Eigenvalues -- 0.19242 0.22920 1 1 S 1S -0.05117 -0.05013 2 1PX 0.00459 -0.25428 3 1PY 0.09100 0.01942 4 1PZ 0.00000 0.00000 5 1D 0 0.90299 0.15199 6 1D+1 0.00000 0.00000 7 1D-1 0.00000 0.00000 8 1D+2 0.37432 -0.28303 9 1D-2 -0.05063 0.82705 10 2 O 1S 0.02851 0.11614 11 1PX -0.10104 -0.30215 12 1PY -0.01252 0.08624 13 1PZ 0.00000 0.00000 14 3 O 1S 0.02660 -0.04433 15 1PX 0.13247 -0.16122 16 1PY 0.03973 -0.07104 17 1PZ 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.89851 2 1PX -0.05513 0.77506 3 1PY 0.27864 0.01478 0.98467 4 1PZ 0.00000 0.00000 0.00000 0.77133 5 1D 0 0.07542 -0.02515 0.14412 0.00000 0.05920 6 1D+1 0.00000 0.00000 0.00000 0.03563 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.06216 0.00000 8 1D+2 -0.12844 0.05227 -0.11550 0.00000 -0.09532 9 1D-2 -0.00961 -0.12559 -0.00823 0.00000 -0.01108 10 2 O 1S 0.06620 0.29839 -0.14810 0.00000 -0.04711 11 1PX -0.21085 -0.50416 0.57152 0.00000 0.12087 12 1PY 0.00610 0.41517 0.20209 0.00000 -0.16163 13 1PZ 0.00000 0.00000 0.00000 0.70346 0.00000 14 3 O 1S 0.03552 -0.17428 -0.13387 0.00000 -0.02405 15 1PX 0.19355 -0.29435 -0.68684 0.00000 -0.06265 16 1PY 0.04609 -0.54260 -0.09300 0.00000 -0.17648 17 1PZ 0.00000 0.00000 0.00000 0.66911 0.00000 6 7 8 9 10 6 1D+1 0.06885 7 1D-1 -0.00326 0.00501 8 1D+2 0.00000 0.00000 0.17526 9 1D-2 0.00000 0.00000 0.02225 0.10019 10 2 O 1S 0.00000 0.00000 0.06323 -0.03747 1.89647 11 1PX 0.00000 0.00000 -0.13627 0.24880 0.23405 12 1PY 0.00000 0.00000 0.36937 0.19832 -0.09151 13 1PZ 0.27908 -0.05811 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.02727 0.02468 0.02110 15 1PX 0.00000 0.00000 -0.00014 0.26533 -0.02598 16 1PY 0.00000 0.00000 0.34338 0.01185 0.09530 17 1PZ -0.23195 -0.05241 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.37883 12 1PY 0.09486 1.71670 13 1PZ 0.00000 0.00000 1.54629 14 3 O 1S 0.00639 0.07242 0.00000 1.95434 15 1PX 0.24314 0.18843 0.00000 -0.14625 1.39535 16 1PY -0.11496 0.11438 0.00000 -0.10309 -0.23839 17 1PZ 0.00000 0.00000 -0.35418 0.00000 0.00000 16 17 16 1PY 1.66542 17 1PZ 0.00000 1.60852 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.89851 2 1PX 0.00000 0.77506 3 1PY 0.00000 0.00000 0.98467 4 1PZ 0.00000 0.00000 0.00000 0.77133 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.05920 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 0.06885 7 1D-1 0.00000 0.00501 8 1D+2 0.00000 0.00000 0.17526 9 1D-2 0.00000 0.00000 0.00000 0.10019 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.89647 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 1.37883 12 1PY 0.00000 1.71670 13 1PZ 0.00000 0.00000 1.54629 14 3 O 1S 0.00000 0.00000 0.00000 1.95434 15 1PX 0.00000 0.00000 0.00000 0.00000 1.39535 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 1.66542 17 1PZ 0.00000 1.60852 Gross orbital populations: 1 1 1 S 1S 1.89851 2 1PX 0.77506 3 1PY 0.98467 4 1PZ 0.77133 5 1D 0 0.05920 6 1D+1 0.06885 7 1D-1 0.00501 8 1D+2 0.17526 9 1D-2 0.10019 10 2 O 1S 1.89647 11 1PX 1.37883 12 1PY 1.71670 13 1PZ 1.54629 14 3 O 1S 1.95434 15 1PX 1.39535 16 1PY 1.66542 17 1PZ 1.60852 Condensed to atoms (all electrons): 1 2 3 1 S 4.838083 0.000000 0.000000 2 O 0.000000 6.538290 0.000000 3 O 0.000000 0.000000 6.623627 Mulliken charges: 1 1 S 1.161917 2 O -0.538290 3 O -0.623627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.161917 2 O -0.538290 3 O -0.623627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5644 Y= 3.8000 Z= 0.0000 Tot= 3.8417 N-N= 5.265306320235D+01 E-N=-8.658694886467D+01 KE=-7.253382710568D+00 Symmetry A' KE=-6.249902541251D+00 Symmetry A" KE=-1.003480169317D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160968 -0.807463 2 O -0.995787 -0.724759 3 O -0.780816 -0.559917 4 O -0.571465 -0.335060 5 O -0.538556 -0.296437 6 O -0.519243 -0.293848 7 O -0.415802 -0.206765 8 O -0.413960 -0.205303 9 O -0.387841 -0.197140 10 V -0.071836 -0.099633 11 V -0.012705 -0.044663 12 V 0.032075 -0.024194 13 V 0.166545 -0.022081 14 V 0.188518 -0.060756 15 V 0.191311 -0.052552 16 V 0.192416 -0.051535 17 V 0.229197 0.021487 Total kinetic energy from orbitals=-7.253382710568D+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 -0.129604360 0.044493972 0.000000000 2 8 -0.021789392 -0.042488082 0.000000000 3 8 0.151393751 -0.002005890 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.151393751 RMS 0.069905579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151393751 RMS 0.091715065 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.87694 R2 0.00000 0.39757 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.39757 0.87694 RFO step: Lambda=-5.34005842D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.09463228 RMS(Int)= 0.05542874 Iteration 2 RMS(Cart)= 0.04387549 RMS(Int)= 0.00011457 Iteration 3 RMS(Cart)= 0.00013989 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77714 -0.04770 0.00000 -0.04520 -0.04520 2.73194 R2 3.15584 -0.15139 0.00000 -0.29600 -0.29600 2.85984 A1 2.09241 0.00633 0.00000 0.01840 0.01840 2.11081 Item Value Threshold Converged? Maximum Force 0.151394 0.000450 NO RMS Force 0.091715 0.000300 NO Maximum Displacement 0.186068 0.001800 NO RMS Displacement 0.137787 0.001200 NO Predicted change in Energy=-2.872992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.680490 -0.253185 0.000000 2 8 0 -2.930277 0.982602 0.000000 3 8 0 -5.193828 -0.244727 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.445679 0.000000 3 O 1.513362 2.574879 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 0.364906 0.000000 2 8 0 1.285610 -0.296301 0.000000 3 8 0 -1.285610 -0.433511 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 59.5393572 9.5261187 8.2121925 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.6731734391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-so2-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 0.000000 0.000000 0.040113 Ang= 4.60 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=4.97D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.884990056931E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9881 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 -0.069332689 0.031120172 0.000000000 2 8 -0.006589423 -0.024119777 0.000000000 3 8 0.075922112 -0.007000395 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075922112 RMS 0.036838753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075960050 RMS 0.047263097 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.70D-02 DEPred=-2.87D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.29D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.85830 R2 -0.05005 0.26592 A1 0.01771 0.05536 0.25614 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20208 0.31551 0.86278 RFO step: Lambda=-2.39734628D-03 EMin= 2.02080182D-01 Quartic linear search produced a step of 0.60963. Iteration 1 RMS(Cart)= 0.09992160 RMS(Int)= 0.00444293 Iteration 2 RMS(Cart)= 0.00534652 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73194 -0.02404 -0.02756 -0.00825 -0.03581 2.69613 R2 2.85984 -0.07596 -0.18045 -0.01340 -0.19385 2.66599 A1 2.11081 0.01881 0.01122 0.09785 0.10907 2.21988 Item Value Threshold Converged? Maximum Force 0.075960 0.000450 NO RMS Force 0.047263 0.000300 NO Maximum Displacement 0.107639 0.001800 NO RMS Displacement 0.099664 0.001200 NO Predicted change in Energy=-1.215374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.737450 -0.209892 0.000000 2 8 0 -2.919987 0.959432 0.000000 3 8 0 -5.147158 -0.264850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.426732 0.000000 3 O 1.410779 2.541487 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 0.315492 0.000000 2 8 0 1.270617 -0.333427 0.000000 3 8 0 -1.270617 -0.297558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 79.3994610 9.7831190 8.7099339 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 54.2928841867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-so2-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.000000 0.000000 0.029552 Ang= 3.39 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=6.32D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.983654517913E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9871 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 0.005950490 0.018253199 0.000000000 2 8 -0.000228898 -0.011532517 0.000000000 3 8 -0.005721592 -0.006720681 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.018253199 RMS 0.008024567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017309416 RMS 0.011933131 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.87D-03 DEPred=-1.22D-02 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7588D-01 Trust test= 8.12D-01 RLast= 2.25D-01 DXMaxT set to 6.76D-01 The second derivative matrix: R1 R2 A1 R1 0.83817 R2 -0.05864 0.50390 A1 0.03842 0.12510 0.24870 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.19240 0.54970 0.84867 RFO step: Lambda=-1.29272037D-03 EMin= 1.92403261D-01 Quartic linear search produced a step of 0.05383. Iteration 1 RMS(Cart)= 0.05192938 RMS(Int)= 0.00148985 Iteration 2 RMS(Cart)= 0.00148245 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69613 -0.00958 -0.00193 -0.01317 -0.01510 2.68103 R2 2.66599 0.00598 -0.01043 0.00367 -0.00676 2.65922 A1 2.21988 0.01731 0.00587 0.06756 0.07343 2.29330 Item Value Threshold Converged? Maximum Force 0.017309 0.000450 NO RMS Force 0.011933 0.000300 NO Maximum Displacement 0.056063 0.001800 NO RMS Displacement 0.051330 0.001200 NO Predicted change in Energy=-7.084485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.751900 -0.180224 0.000000 2 8 0 -2.897701 0.952547 0.000000 3 8 0 -5.154994 -0.287633 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.418741 0.000000 3 O 1.407199 2.575542 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 0.290759 0.000000 2 8 0 1.287694 -0.304781 0.000000 3 8 0 -1.287694 -0.276737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 93.4729429 9.5262562 8.6451857 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 54.2761480968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-so2-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001450 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=5.61D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.994416824988E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9870 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005619134 0.011439505 0.000000000 2 8 -0.000830813 -0.007299680 0.000000000 3 8 -0.004788320 -0.004139825 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011439505 RMS 0.005338317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010004693 RMS 0.007439887 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-03 DEPred=-7.08D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 1.1367D+00 2.2581D-01 Trust test= 1.52D+00 RLast= 7.53D-02 DXMaxT set to 6.76D-01 The second derivative matrix: R1 R2 A1 R1 0.78975 R2 -0.01979 0.49743 A1 0.11627 0.05386 0.12835 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10049 0.50510 0.80995 RFO step: Lambda=-2.11200105D-05 EMin= 1.00488541D-01 Quartic linear search produced a step of 1.83463. Iteration 1 RMS(Cart)= 0.09287109 RMS(Int)= 0.00490130 Iteration 2 RMS(Cart)= 0.00486288 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68103 -0.00633 -0.02770 -0.00101 -0.02872 2.65231 R2 2.65922 0.00509 -0.01241 0.00641 -0.00600 2.65322 A1 2.29330 0.01000 0.13471 -0.00123 0.13348 2.42679 Item Value Threshold Converged? Maximum Force 0.010005 0.000450 NO RMS Force 0.007440 0.000300 NO Maximum Displacement 0.103607 0.001800 NO RMS Displacement 0.091050 0.001200 NO Predicted change in Energy=-5.007913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.777239 -0.125398 0.000000 2 8 0 -2.860715 0.937580 0.000000 3 8 0 -5.166640 -0.327492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403544 0.000000 3 O 1.404022 2.630151 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 0.245552 0.000000 2 8 0 1.315076 -0.244870 0.000000 3 8 0 -1.315076 -0.246234 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.0416451 9.1348993 8.5396043 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 54.2519450545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-so2-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005260 Ang= -0.60 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=9.16D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136778342 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000252729 -0.000475392 0.000000000 2 8 0.000660122 0.000626443 0.000000000 3 8 -0.000407393 -0.000151051 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660122 RMS 0.000381058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905502 RMS 0.000594014 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.95D-04 DEPred=-5.01D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.1367D+00 4.1000D-01 Trust test= 1.39D+00 RLast= 1.37D-01 DXMaxT set to 6.76D-01 The second derivative matrix: R1 R2 A1 R1 0.80268 R2 -0.01262 0.46553 A1 0.11793 0.05318 0.10091 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07403 0.47308 0.82201 RFO step: Lambda=-1.46944700D-06 EMin= 7.40308391D-02 Quartic linear search produced a step of 0.00303. Iteration 1 RMS(Cart)= 0.00107208 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65231 0.00091 -0.00009 0.00111 0.00102 2.65333 R2 2.65322 0.00042 -0.00002 0.00087 0.00085 2.65406 A1 2.42679 0.00024 0.00040 0.00041 0.00081 2.42760 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.001072 0.001200 YES Predicted change in Energy=-7.380521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.777383 -0.125201 0.000000 2 8 0 -2.860066 0.937805 0.000000 3 8 0 -5.167147 -0.327914 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404084 0.000000 3 O 1.404470 2.631476 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 0.245371 0.000000 2 8 0 1.315738 -0.244819 0.000000 3 8 0 -1.315738 -0.245923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2346933 9.1257060 8.5323869 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 54.2445639495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-so2-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=7.80D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137658347 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.000308615 -0.000192171 0.000000000 2 8 0.000213162 0.000205592 0.000000000 3 8 0.000095453 -0.000013422 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308615 RMS 0.000159572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294913 RMS 0.000183203 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.80D-07 DEPred=-7.38D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.56D-03 DXMaxT set to 6.76D-01 The second derivative matrix: R1 R2 A1 R1 0.56457 R2 -0.00986 0.56874 A1 0.05276 0.05635 0.08329 ITU= 0 1 1 1 Eigenvalues --- 0.07103 0.56831 0.57726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.39052737D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23433 -0.23433 Iteration 1 RMS(Cart)= 0.00057162 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65333 0.00029 0.00024 0.00021 0.00045 2.65379 R2 2.65406 -0.00009 0.00020 -0.00043 -0.00023 2.65384 A1 2.42760 0.00007 0.00019 0.00054 0.00073 2.42833 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-1.031235D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.0911 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.777383 -0.125201 0.000000 2 8 0 -2.860066 0.937805 0.000000 3 8 0 -5.167147 -0.327914 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404084 0.000000 3 O 1.404470 2.631476 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 0.245371 0.000000 2 8 0 1.315738 -0.244819 0.000000 3 8 0 -1.315738 -0.245923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2346933 9.1257060 8.5323869 ********************************************************************** 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 -- -1.19689 -1.12965 -0.74430 -0.56858 -0.55394 Alpha occ. eigenvalues -- -0.54779 -0.44874 -0.44788 -0.36036 Alpha virt. eigenvalues -- -0.02178 0.00745 0.10689 0.30003 0.30759 Alpha virt. eigenvalues -- 0.31064 0.32305 0.34851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19689 -1.12965 -0.74430 -0.56858 -0.55394 1 1 S 1S 0.63677 0.00153 -0.51944 0.00000 0.11770 2 1PX 0.00131 -0.49619 0.00012 0.00000 0.00146 3 1PY -0.20253 -0.00066 -0.06822 0.00000 0.55889 4 1PZ 0.00000 0.00000 0.00000 0.61596 0.00000 5 1D 0 -0.07198 -0.00014 -0.01381 0.00000 -0.01876 6 1D+1 0.00000 0.00000 0.00000 0.00021 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04440 0.00000 8 1D+2 0.09846 0.00014 0.01649 0.00000 0.11620 9 1D-2 -0.00014 0.07510 -0.00001 0.00000 0.00004 10 2 O 1S 0.45076 -0.58350 0.52145 0.00000 0.08452 11 1PX -0.25227 0.16084 0.27730 0.00000 0.23039 12 1PY 0.06303 -0.07899 -0.11709 0.00000 0.51996 13 1PZ 0.00000 0.00000 0.00000 0.55663 0.00000 14 3 O 1S 0.44800 0.58567 0.52153 0.00000 0.08744 15 1PX 0.25136 0.16205 -0.27713 0.00000 -0.23445 16 1PY 0.06284 0.07940 -0.11726 0.00000 0.51646 17 1PZ 0.00000 0.00000 0.00000 0.55568 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44874 -0.44788 -0.36036 -0.02178 1 1 S 1S 0.00059 0.00000 0.00008 0.51205 0.00000 2 1PX -0.36995 0.00000 -0.07148 -0.00002 0.00000 3 1PY 0.00223 0.00000 0.00037 0.29443 0.00000 4 1PZ 0.00000 0.00039 0.00000 0.00000 0.78696 5 1D 0 -0.00009 0.00000 -0.00001 0.19269 0.00000 6 1D+1 0.00000 -0.21127 0.00000 0.00000 -0.00013 7 1D-1 0.00000 -0.00008 0.00000 0.00000 0.07999 8 1D+2 0.00047 0.00000 0.00017 -0.32722 0.00000 9 1D-2 0.05401 0.00000 -0.20719 -0.00021 0.00000 10 2 O 1S 0.33407 0.00000 -0.00254 0.00916 0.00000 11 1PX 0.48794 0.00000 -0.35936 0.36821 0.00000 12 1PY -0.28360 0.00000 -0.58842 -0.34320 0.00000 13 1PZ 0.00000 -0.69073 0.00000 0.00000 -0.43262 14 3 O 1S -0.33326 0.00000 0.00264 0.00922 0.00000 15 1PX 0.48564 0.00000 -0.36021 -0.36794 0.00000 16 1PY 0.28845 0.00000 0.58892 -0.34351 0.00000 17 1PZ 0.00000 0.69156 0.00000 0.00000 -0.43258 11 12 13 14 15 V V V V V Eigenvalues -- 0.00745 0.10689 0.30003 0.30759 0.31064 1 1 S 1S -0.15791 -0.00007 0.12906 0.00000 -0.08407 2 1PX -0.00041 0.75968 0.00007 0.00000 -0.00002 3 1PY 0.74308 0.00039 -0.00814 0.00000 0.05507 4 1PZ 0.00000 0.00000 0.00000 -0.03575 0.00000 5 1D 0 -0.15481 0.00007 -0.00803 0.00000 0.96598 6 1D+1 0.00000 0.00000 0.00000 -0.00024 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 8 1D+2 0.07372 -0.00036 0.92470 0.00000 0.09461 9 1D-2 -0.00010 0.28430 0.00111 0.00000 -0.00032 10 2 O 1S 0.09713 -0.19811 -0.07818 0.00000 0.05570 11 1PX -0.35167 0.25941 0.16516 0.00000 -0.13867 12 1PY -0.25231 -0.25376 -0.17522 0.00000 0.03968 13 1PZ 0.00000 0.00000 0.00000 0.05955 0.00000 14 3 O 1S 0.09700 0.19806 -0.07809 0.00000 0.05567 15 1PX 0.35183 0.25958 -0.16513 0.00000 0.13874 16 1PY -0.25207 0.25400 -0.17516 0.00000 0.03972 17 1PZ 0.00000 0.00000 0.00000 0.05954 0.00000 16 17 V V Eigenvalues -- 0.32305 0.34851 1 1 S 1S 0.00000 -0.00012 2 1PX 0.00000 -0.18630 3 1PY 0.00000 0.00001 4 1PZ 0.00005 0.00000 5 1D 0 0.00000 0.00035 6 1D+1 0.97743 0.00000 7 1D-1 0.00024 0.00000 8 1D+2 0.00000 -0.00101 9 1D-2 0.00000 0.93150 10 2 O 1S 0.00000 0.08777 11 1PX 0.00000 -0.20061 12 1PY 0.00000 -0.03051 13 1PZ -0.14946 0.00000 14 3 O 1S 0.00000 -0.08756 15 1PX 0.00000 -0.20033 16 1PY 0.00000 0.03045 17 1PZ 0.14932 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90268 2 1PX -0.00010 0.77636 3 1PY 0.24604 0.00003 0.88947 4 1PZ 0.00000 0.00000 0.00000 0.75882 5 1D 0 0.11560 -0.00005 0.12354 0.00000 0.08571 6 1D+1 0.00000 0.00000 0.00000 0.00009 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05470 0.00000 8 1D+2 -0.19949 0.00010 -0.10493 0.00000 -0.14509 9 1D-2 -0.00011 -0.08488 -0.00004 0.00000 -0.00009 10 2 O 1S 0.06021 0.33380 -0.15161 0.00000 -0.07883 11 1PX -0.17702 -0.46920 0.54040 0.00000 0.16179 12 1PY -0.02782 0.37401 0.36794 0.00000 -0.15753 13 1PZ 0.00000 0.00000 0.00000 0.68519 0.00000 14 3 O 1S 0.06016 -0.33346 -0.15172 0.00000 -0.07874 15 1PX 0.17705 -0.46872 -0.54105 0.00000 -0.16166 16 1PY -0.02768 -0.37475 0.36718 0.00000 -0.15765 17 1PZ 0.00000 0.00000 0.00000 0.68509 0.00000 6 7 8 9 10 6 1D+1 0.08927 7 1D-1 0.00001 0.00394 8 1D+2 0.00000 0.00000 0.26108 9 1D-2 0.00000 0.00000 0.00012 0.10297 10 2 O 1S 0.00000 0.00000 0.11976 -0.05065 1.86880 11 1PX 0.00000 0.00000 -0.22758 0.22570 0.24759 12 1PY 0.00000 0.00000 0.35351 0.20150 -0.07799 13 1PZ 0.29209 -0.04932 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11955 0.05074 0.05659 15 1PX 0.00000 0.00000 0.22704 0.22614 0.02840 16 1PY 0.00000 0.00000 0.35383 -0.20078 0.11245 17 1PZ -0.29198 -0.04945 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44457 12 1PY 0.01084 1.67747 13 1PZ 0.00000 0.00000 1.57390 14 3 O 1S -0.02843 0.11235 0.00000 1.86899 15 1PX 0.12543 0.22818 0.00000 -0.24741 1.44436 16 1PY -0.22798 -0.06096 0.00000 -0.07816 -0.01116 17 1PZ 0.00000 0.00000 -0.33674 0.00000 0.00000 16 17 16 1PY 1.67753 17 1PZ 0.00000 1.57406 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90268 2 1PX 0.00000 0.77636 3 1PY 0.00000 0.00000 0.88947 4 1PZ 0.00000 0.00000 0.00000 0.75882 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08571 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 0.08927 7 1D-1 0.00000 0.00394 8 1D+2 0.00000 0.00000 0.26108 9 1D-2 0.00000 0.00000 0.00000 0.10297 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86880 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 1.44457 12 1PY 0.00000 1.67747 13 1PZ 0.00000 0.00000 1.57390 14 3 O 1S 0.00000 0.00000 0.00000 1.86899 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44436 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 1.67753 17 1PZ 0.00000 1.57406 Gross orbital populations: 1 1 1 S 1S 1.90268 2 1PX 0.77636 3 1PY 0.88947 4 1PZ 0.75882 5 1D 0 0.08571 6 1D+1 0.08927 7 1D-1 0.00394 8 1D+2 0.26108 9 1D-2 0.10297 10 2 O 1S 1.86880 11 1PX 1.44457 12 1PY 1.67747 13 1PZ 1.57390 14 3 O 1S 1.86899 15 1PX 1.44436 16 1PY 1.67753 17 1PZ 1.57406 Condensed to atoms (all electrons): 1 2 3 1 S 4.870305 0.000000 0.000000 2 O 0.000000 6.564747 0.000000 3 O 0.000000 0.000000 6.564948 Mulliken charges: 1 1 S 1.129695 2 O -0.564747 3 O -0.564948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129695 2 O -0.564747 3 O -0.564948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9739 Z= 0.0000 Tot= 1.9739 N-N= 5.424456394947D+01 E-N=-8.904768990269D+01 KE=-7.645478905974D+00 Symmetry A' KE=-6.539529327616D+00 Symmetry A" KE=-1.105949578358D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196887 -0.852193 2 O -1.129650 -0.830137 3 O -0.744300 -0.538177 4 O -0.568578 -0.331378 5 O -0.553942 -0.325291 6 O -0.547786 -0.313897 7 O -0.448741 -0.221597 8 O -0.447875 -0.218808 9 O -0.360357 -0.191263 10 V -0.021780 -0.065372 11 V 0.007452 -0.031830 12 V 0.106894 0.050923 13 V 0.300032 0.010111 14 V 0.307587 -0.064439 15 V 0.310636 -0.036104 16 V 0.323050 -0.041365 17 V 0.348514 0.009944 Total kinetic energy from orbitals=-7.645478905974D+00 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|O2S1|PTH115|10-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|S,-3.7773825877,-0.1252014268, 0.|O,-2.8600658855,0.9378051513,0.|O,-5.1671465168,-0.3279137045,0.||V ersion=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=5.128e-009|RMSF= 1.596e-004|Dipole=0.3742383,-0.6804558,0.|PG=CS [SG(O2S1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 13:53:19 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-so2-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-3.7773825877,-0.1252014268,0. O,0,-2.8600658855,0.9378051513,0. O,0,-5.1671465168,-0.3279137045,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.0911 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 -3.777383 -0.125201 0.000000 2 8 0 -2.860066 0.937805 0.000000 3 8 0 -5.167147 -0.327914 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404084 0.000000 3 O 1.404470 2.631476 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 0.245371 0.000000 2 8 0 1.315738 -0.244819 0.000000 3 8 0 -1.315738 -0.245923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2346933 9.1257060 8.5323869 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.463684429714 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 2.486384142452 -0.462641715060 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 -2.486384142452 -0.464727144368 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 54.2445639495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-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) = -0.100137658347 A.U. after 2 cycles NFock= 1 Conv=0.86D-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=6.12D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-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=6.33D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.27D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.52D-06 Max=6.85D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.26D-07 Max=1.52D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.81D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.35D-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 20.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19689 -1.12965 -0.74430 -0.56858 -0.55394 Alpha occ. eigenvalues -- -0.54779 -0.44874 -0.44788 -0.36036 Alpha virt. eigenvalues -- -0.02178 0.00745 0.10689 0.30003 0.30759 Alpha virt. eigenvalues -- 0.31064 0.32305 0.34851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19689 -1.12965 -0.74430 -0.56858 -0.55394 1 1 S 1S 0.63677 0.00153 -0.51944 0.00000 0.11770 2 1PX 0.00131 -0.49619 0.00012 0.00000 0.00146 3 1PY -0.20253 -0.00066 -0.06822 0.00000 0.55889 4 1PZ 0.00000 0.00000 0.00000 0.61596 0.00000 5 1D 0 -0.07198 -0.00014 -0.01381 0.00000 -0.01876 6 1D+1 0.00000 0.00000 0.00000 0.00021 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04440 0.00000 8 1D+2 0.09846 0.00014 0.01649 0.00000 0.11620 9 1D-2 -0.00014 0.07510 -0.00001 0.00000 0.00004 10 2 O 1S 0.45076 -0.58350 0.52145 0.00000 0.08452 11 1PX -0.25227 0.16084 0.27730 0.00000 0.23039 12 1PY 0.06303 -0.07899 -0.11709 0.00000 0.51996 13 1PZ 0.00000 0.00000 0.00000 0.55663 0.00000 14 3 O 1S 0.44800 0.58567 0.52153 0.00000 0.08744 15 1PX 0.25136 0.16205 -0.27713 0.00000 -0.23445 16 1PY 0.06284 0.07940 -0.11726 0.00000 0.51646 17 1PZ 0.00000 0.00000 0.00000 0.55568 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44874 -0.44788 -0.36036 -0.02178 1 1 S 1S 0.00059 0.00000 0.00008 0.51205 0.00000 2 1PX -0.36995 0.00000 -0.07148 -0.00002 0.00000 3 1PY 0.00223 0.00000 0.00037 0.29443 0.00000 4 1PZ 0.00000 0.00039 0.00000 0.00000 0.78696 5 1D 0 -0.00009 0.00000 -0.00001 0.19269 0.00000 6 1D+1 0.00000 -0.21127 0.00000 0.00000 -0.00013 7 1D-1 0.00000 -0.00008 0.00000 0.00000 0.07999 8 1D+2 0.00047 0.00000 0.00017 -0.32722 0.00000 9 1D-2 0.05401 0.00000 -0.20719 -0.00021 0.00000 10 2 O 1S 0.33407 0.00000 -0.00254 0.00916 0.00000 11 1PX 0.48794 0.00000 -0.35936 0.36821 0.00000 12 1PY -0.28360 0.00000 -0.58842 -0.34320 0.00000 13 1PZ 0.00000 -0.69073 0.00000 0.00000 -0.43262 14 3 O 1S -0.33326 0.00000 0.00264 0.00922 0.00000 15 1PX 0.48564 0.00000 -0.36021 -0.36794 0.00000 16 1PY 0.28845 0.00000 0.58892 -0.34351 0.00000 17 1PZ 0.00000 0.69156 0.00000 0.00000 -0.43258 11 12 13 14 15 V V V V V Eigenvalues -- 0.00745 0.10689 0.30003 0.30759 0.31064 1 1 S 1S -0.15791 -0.00007 0.12906 0.00000 -0.08407 2 1PX -0.00041 0.75968 0.00007 0.00000 -0.00002 3 1PY 0.74308 0.00039 -0.00814 0.00000 0.05507 4 1PZ 0.00000 0.00000 0.00000 -0.03575 0.00000 5 1D 0 -0.15481 0.00007 -0.00803 0.00000 0.96598 6 1D+1 0.00000 0.00000 0.00000 -0.00024 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99581 0.00000 8 1D+2 0.07372 -0.00036 0.92470 0.00000 0.09461 9 1D-2 -0.00010 0.28430 0.00111 0.00000 -0.00032 10 2 O 1S 0.09713 -0.19811 -0.07818 0.00000 0.05570 11 1PX -0.35167 0.25941 0.16516 0.00000 -0.13867 12 1PY -0.25231 -0.25376 -0.17522 0.00000 0.03968 13 1PZ 0.00000 0.00000 0.00000 0.05955 0.00000 14 3 O 1S 0.09700 0.19806 -0.07809 0.00000 0.05567 15 1PX 0.35183 0.25958 -0.16513 0.00000 0.13874 16 1PY -0.25207 0.25400 -0.17516 0.00000 0.03972 17 1PZ 0.00000 0.00000 0.00000 0.05954 0.00000 16 17 V V Eigenvalues -- 0.32305 0.34851 1 1 S 1S 0.00000 -0.00012 2 1PX 0.00000 -0.18630 3 1PY 0.00000 0.00001 4 1PZ 0.00005 0.00000 5 1D 0 0.00000 0.00035 6 1D+1 0.97743 0.00000 7 1D-1 0.00024 0.00000 8 1D+2 0.00000 -0.00101 9 1D-2 0.00000 0.93150 10 2 O 1S 0.00000 0.08777 11 1PX 0.00000 -0.20061 12 1PY 0.00000 -0.03051 13 1PZ -0.14946 0.00000 14 3 O 1S 0.00000 -0.08756 15 1PX 0.00000 -0.20033 16 1PY 0.00000 0.03045 17 1PZ 0.14932 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90268 2 1PX -0.00010 0.77636 3 1PY 0.24604 0.00003 0.88947 4 1PZ 0.00000 0.00000 0.00000 0.75882 5 1D 0 0.11560 -0.00005 0.12354 0.00000 0.08571 6 1D+1 0.00000 0.00000 0.00000 0.00009 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05470 0.00000 8 1D+2 -0.19949 0.00010 -0.10493 0.00000 -0.14509 9 1D-2 -0.00011 -0.08488 -0.00004 0.00000 -0.00009 10 2 O 1S 0.06021 0.33380 -0.15161 0.00000 -0.07883 11 1PX -0.17702 -0.46920 0.54040 0.00000 0.16179 12 1PY -0.02782 0.37401 0.36794 0.00000 -0.15753 13 1PZ 0.00000 0.00000 0.00000 0.68519 0.00000 14 3 O 1S 0.06016 -0.33346 -0.15172 0.00000 -0.07874 15 1PX 0.17705 -0.46872 -0.54105 0.00000 -0.16166 16 1PY -0.02768 -0.37475 0.36718 0.00000 -0.15765 17 1PZ 0.00000 0.00000 0.00000 0.68509 0.00000 6 7 8 9 10 6 1D+1 0.08927 7 1D-1 0.00001 0.00394 8 1D+2 0.00000 0.00000 0.26108 9 1D-2 0.00000 0.00000 0.00012 0.10297 10 2 O 1S 0.00000 0.00000 0.11976 -0.05065 1.86880 11 1PX 0.00000 0.00000 -0.22758 0.22570 0.24759 12 1PY 0.00000 0.00000 0.35351 0.20150 -0.07799 13 1PZ 0.29209 -0.04932 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11955 0.05074 0.05659 15 1PX 0.00000 0.00000 0.22704 0.22614 0.02840 16 1PY 0.00000 0.00000 0.35383 -0.20078 0.11245 17 1PZ -0.29198 -0.04945 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44457 12 1PY 0.01084 1.67747 13 1PZ 0.00000 0.00000 1.57390 14 3 O 1S -0.02843 0.11235 0.00000 1.86899 15 1PX 0.12543 0.22818 0.00000 -0.24741 1.44436 16 1PY -0.22798 -0.06096 0.00000 -0.07816 -0.01116 17 1PZ 0.00000 0.00000 -0.33674 0.00000 0.00000 16 17 16 1PY 1.67753 17 1PZ 0.00000 1.57406 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90268 2 1PX 0.00000 0.77636 3 1PY 0.00000 0.00000 0.88947 4 1PZ 0.00000 0.00000 0.00000 0.75882 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08571 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 0.08927 7 1D-1 0.00000 0.00394 8 1D+2 0.00000 0.00000 0.26108 9 1D-2 0.00000 0.00000 0.00000 0.10297 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86880 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 1.44457 12 1PY 0.00000 1.67747 13 1PZ 0.00000 0.00000 1.57390 14 3 O 1S 0.00000 0.00000 0.00000 1.86899 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44436 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 1.67753 17 1PZ 0.00000 1.57406 Gross orbital populations: 1 1 1 S 1S 1.90268 2 1PX 0.77636 3 1PY 0.88947 4 1PZ 0.75882 5 1D 0 0.08571 6 1D+1 0.08927 7 1D-1 0.00394 8 1D+2 0.26108 9 1D-2 0.10297 10 2 O 1S 1.86880 11 1PX 1.44457 12 1PY 1.67747 13 1PZ 1.57390 14 3 O 1S 1.86899 15 1PX 1.44436 16 1PY 1.67753 17 1PZ 1.57406 Condensed to atoms (all electrons): 1 2 3 1 S 4.870305 0.000000 0.000000 2 O 0.000000 6.564747 0.000000 3 O 0.000000 0.000000 6.564948 Mulliken charges: 1 1 S 1.129695 2 O -0.564747 3 O -0.564948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129695 2 O -0.564747 3 O -0.564948 APT charges: 1 1 S 1.264012 2 O -0.631846 3 O -0.632165 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.264012 2 O -0.631846 3 O -0.632165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9739 Z= 0.0000 Tot= 1.9739 N-N= 5.424456394947D+01 E-N=-8.904768990006D+01 KE=-7.645478906279D+00 Symmetry A' KE=-6.539529328113D+00 Symmetry A" KE=-1.105949578166D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196887 -0.852193 2 O -1.129650 -0.830137 3 O -0.744300 -0.538177 4 O -0.568578 -0.331378 5 O -0.553942 -0.325291 6 O -0.547786 -0.313897 7 O -0.448741 -0.221597 8 O -0.447875 -0.218808 9 O -0.360357 -0.191263 10 V -0.021780 -0.065372 11 V 0.007452 -0.031830 12 V 0.106894 0.050923 13 V 0.300032 0.010111 14 V 0.307587 -0.064439 15 V 0.310636 -0.036104 16 V 0.323050 -0.041365 17 V 0.348514 0.009944 Total kinetic energy from orbitals=-7.645478906279D+00 Exact polarizability: 44.151 0.019 10.200 0.000 0.000 7.693 Approx polarizability: 50.646 0.021 8.659 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 --- -14.9638 -8.2313 -0.0015 -0.0012 0.0008 10.9038 Low frequencies --- 224.5684 993.0249 1284.4070 Diagonal vibrational polarizability: 3.4202381 34.1488497 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 -- 224.5672 993.0249 1284.4070 Red. masses -- 20.3563 16.5867 20.8724 Frc consts -- 0.6048 9.6367 20.2875 IR Inten -- 63.1749 16.0057 209.6652 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 -- 13.75201 197.76456 211.51657 X 1.00000 -0.00045 0.00000 Y 0.00045 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.29826 0.43796 0.40949 Rotational constants (GHZ): 131.23469 9.12571 8.53239 Zero-point vibrational energy 14965.3 (Joules/Mol) 3.57679 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.10 1428.74 1847.97 (Kelvin) Zero-point correction= 0.005700 (Hartree/Particle) Thermal correction to Energy= 0.009106 Thermal correction to Enthalpy= 0.010050 Thermal correction to Gibbs Free Energy= -0.019130 Sum of electronic and zero-point Energies= -0.094438 Sum of electronic and thermal Energies= -0.091032 Sum of electronic and thermal Enthalpies= -0.090088 Sum of electronic and thermal Free Energies= -0.119268 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.714 8.306 61.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.981 Vibrational 3.936 2.344 2.047 Vibration 1 0.649 1.804 1.922 Q Log10(Q) Ln(Q) Total Bot 0.629772D+09 8.799183 20.260868 Total V=0 0.263623D+12 11.420984 26.297786 Vib (Bot) 0.364813D-02 -2.437930 -5.613541 Vib (Bot) 1 0.879121D+00 -0.055951 -0.128833 Vib (V=0) 0.152711D+01 0.183870 0.423377 Vib (V=0) 1 0.151136D+01 0.179369 0.413011 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.858571D+04 3.933776 9.057854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000308614 -0.000192173 0.000000000 2 8 0.000213162 0.000205594 0.000000000 3 8 0.000095452 -0.000013420 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308614 RMS 0.000159573 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294914 RMS 0.000183203 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 0.54198 R2 0.00997 0.54118 A1 0.05956 0.05950 0.07113 ITU= 0 Eigenvalues --- 0.05681 0.53161 0.56588 Angle between quadratic step and forces= 46.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065192 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65333 0.00029 0.00000 0.00045 0.00045 2.65379 R2 2.65406 -0.00009 0.00000 -0.00027 -0.00027 2.65379 A1 2.42760 0.00007 0.00000 0.00086 0.00086 2.42846 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.105274D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.4045 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 139.0911 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|O2S1|PTH115|10-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-3.7773825877,-0.1252014268,0.|O,-2.8600658855,0 .9378051513,0.|O,-5.1671465168,-0.3279137045,0.||Version=EM64W-G09RevD .01|State=1-A'|HF=-0.1001377|RMSD=8.620e-010|RMSF=1.596e-004|ZeroPoint =0.0057|Thermal=0.0091055|Dipole=0.3742383,-0.6804558,0.|DipoleDeriv=1 .670658,0.2926825,0.,0.29324,1.2966362,0.,0.,0.,0.8247405,-0.7103006,- 0.1412902,0.,-0.3104566,-0.772953,0.,0.,0.,-0.412284,-0.9603576,-0.151 3928,0.,0.0172166,-0.5236834,0.,0.,0.,-0.4124538|Polar=36.3003438,14.3 145625,18.0512798,0.,0.,7.6934267|HyperPolar=102.049861,-27.2029493,-5 1.2964639,-64.9823854,0.,0.,0.,-1.0459801,1.9044189,0.|PG=CS [SG(O2S1) ]|NImag=0||0.74294222,0.34682096,0.30178929,0.,0.,-0.00002165,-0.23925 020,-0.24095079,0.,0.25927336,-0.27494508,-0.28344212,0.,0.26641525,0. 29269752,0.,0.,0.00008381,0.,0.,-0.00009937,-0.50369196,-0.10586997,0. ,-0.02002313,0.00852973,0.,0.52371500,-0.07187569,-0.01834735,0.,-0.02 546462,-0.00925536,0.,0.09734022,0.02760287,0.,0.,-0.00006219,0.,0.,0. 00001558,0.,0.,0.00004663||0.00030861,0.00019217,0.,-0.00021316,-0.000 20559,0.,-0.00009545,0.00001342,0.|||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. 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 Sat Feb 10 13:53:22 2018.