Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8956. 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 18-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\so2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.32994 -0.09187 -0.9232 O -2.09972 1.29518 -0.86827 O -3.14766 -1.02913 -0.26404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4071 estimate D2E/DX2 ! ! R2 R(1,3) 1.4077 estimate D2E/DX2 ! ! A1 A(2,1,3) 137.1463 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 -2.329944 -0.091865 -0.923195 2 8 0 -2.099720 1.295179 -0.868269 3 8 0 -3.147658 -1.029127 -0.264044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.407093 0.000000 3 O 1.407692 2.620241 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 0.257069 0.000000 2 8 0 1.310120 -0.256250 0.000000 3 8 0 -1.310120 -0.257889 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 119.5626392 9.2041342 8.5462309 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.485790645274 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 2.475767990475 -0.484242085392 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 -2.475767990475 -0.487339205156 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 54.2374946111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 11 Cut=1.00D-07 Err=5.40D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100098511479 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -- -1.19765 -1.12682 -0.74534 -0.56818 -0.55252 Alpha occ. eigenvalues -- -0.54906 -0.44880 -0.44775 -0.36171 Alpha virt. eigenvalues -- -0.02327 0.00861 0.10251 0.29430 0.30255 Alpha virt. eigenvalues -- 0.30585 0.31687 0.34424 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19765 -1.12682 -0.74534 -0.56818 -0.55252 1 1 S 1S 0.63491 0.00224 0.52127 0.00000 0.12359 2 1PX 0.00192 -0.49334 -0.00018 0.00000 0.00441 3 1PY -0.20971 -0.00100 0.07085 0.00000 0.55402 4 1PZ 0.00000 0.00000 0.00000 0.61527 0.00000 5 1D 0 -0.07126 -0.00020 0.01327 0.00000 -0.01851 6 1D+1 0.00000 0.00000 0.00000 0.00032 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04639 0.00000 8 1D+2 0.09501 0.00019 -0.01512 0.00000 0.11918 9 1D-2 -0.00023 0.07799 0.00003 0.00000 -0.00029 10 2 O 1S 0.45134 -0.58383 -0.52065 0.00000 0.08457 11 1PX -0.25181 0.15915 -0.27467 0.00000 0.23938 12 1PY 0.06686 -0.08288 0.12201 0.00000 0.51786 13 1PZ 0.00000 0.00000 0.00000 0.55720 0.00000 14 3 O 1S 0.44727 0.58702 -0.52076 0.00000 0.09289 15 1PX 0.25048 0.16093 0.27442 0.00000 -0.25096 16 1PY 0.06655 0.08351 0.12226 0.00000 0.50890 17 1PZ 0.00000 0.00000 0.00000 0.55571 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54906 -0.44880 -0.44775 -0.36171 -0.02327 1 1 S 1S 0.00167 0.00000 0.00013 0.50973 0.00000 2 1PX -0.37116 0.00000 -0.07411 -0.00003 0.00000 3 1PY 0.00660 0.00000 0.00059 0.30389 0.00000 4 1PZ 0.00000 0.00061 0.00000 0.00000 0.78740 5 1D 0 -0.00024 0.00000 -0.00001 0.19037 0.00000 6 1D+1 0.00000 -0.21081 0.00000 0.00000 -0.00020 7 1D-1 0.00000 -0.00011 0.00000 0.00000 0.08414 8 1D+2 0.00142 0.00000 0.00024 -0.32274 0.00000 9 1D-2 0.05703 0.00000 -0.20656 -0.00030 0.00000 10 2 O 1S 0.33462 0.00000 -0.00261 0.01171 0.00000 11 1PX 0.48226 0.00000 -0.37415 0.35599 0.00000 12 1PY -0.29131 0.00000 -0.57879 -0.35614 0.00000 13 1PZ 0.00000 -0.69057 0.00000 0.00000 -0.43184 14 3 O 1S -0.33233 0.00000 0.00278 0.01181 0.00000 15 1PX 0.47573 0.00000 -0.37545 -0.35556 0.00000 16 1PY 0.30457 0.00000 0.57955 -0.35660 0.00000 17 1PZ 0.00000 0.69186 0.00000 0.00000 -0.43178 11 12 13 14 15 V V V V V Eigenvalues -- 0.00861 0.10251 0.29430 0.30255 0.30585 1 1 S 1S -0.16370 -0.00010 0.12782 0.00000 -0.08322 2 1PX -0.00064 0.75892 0.00010 0.00000 -0.00003 3 1PY 0.74036 0.00060 -0.00834 0.00000 0.05890 4 1PZ 0.00000 0.00000 0.00000 -0.03788 0.00000 5 1D 0 -0.16276 0.00009 -0.02163 0.00000 0.96499 6 1D+1 0.00000 0.00000 0.00000 -0.00032 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99537 0.00000 8 1D+2 0.07359 -0.00055 0.92502 0.00000 0.10633 9 1D-2 -0.00017 0.29481 0.00166 0.00000 -0.00049 10 2 O 1S 0.10073 -0.19482 -0.07638 0.00000 0.05501 11 1PX -0.36154 0.24923 0.15846 0.00000 -0.13764 12 1PY -0.23611 -0.26143 -0.18118 0.00000 0.03951 13 1PZ 0.00000 0.00000 0.00000 0.06244 0.00000 14 3 O 1S 0.10052 0.19476 -0.07625 0.00000 0.05497 15 1PX 0.36176 0.24952 -0.15843 0.00000 0.13776 16 1PY -0.23576 0.26176 -0.18107 0.00000 0.03958 17 1PZ 0.00000 0.00000 0.00000 0.06243 0.00000 16 17 V V Eigenvalues -- 0.31687 0.34424 1 1 S 1S 0.00000 -0.00019 2 1PX 0.00000 -0.19333 3 1PY 0.00000 0.00002 4 1PZ 0.00008 0.00000 5 1D 0 0.00000 0.00056 6 1D+1 0.97753 0.00000 7 1D-1 0.00033 0.00000 8 1D+2 0.00000 -0.00151 9 1D-2 0.00000 0.92795 10 2 O 1S 0.00000 0.09016 11 1PX 0.00000 -0.20576 12 1PY 0.00000 -0.02055 13 1PZ -0.14918 0.00000 14 3 O 1S 0.00000 -0.08983 15 1PX 0.00000 -0.20533 16 1PY 0.00000 0.02047 17 1PZ 0.14895 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.89988 2 1PX -0.00015 0.77333 3 1PY 0.25433 0.00004 0.89666 4 1PZ 0.00000 0.00000 0.00000 0.75712 5 1D 0 0.11285 -0.00007 0.12696 0.00000 0.08368 6 1D+1 0.00000 0.00000 0.00000 0.00014 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05708 0.00000 8 1D+2 -0.19467 0.00016 -0.10606 0.00000 -0.14123 9 1D-2 -0.00016 -0.08868 -0.00005 0.00000 -0.00013 10 2 O 1S 0.06165 0.33071 -0.15668 0.00000 -0.07674 11 1PX -0.18181 -0.45835 0.55390 0.00000 0.15499 12 1PY -0.02447 0.38860 0.34225 0.00000 -0.16087 13 1PZ 0.00000 0.00000 0.00000 0.68482 0.00000 14 3 O 1S 0.06156 -0.33020 -0.15683 0.00000 -0.07660 15 1PX 0.18185 -0.45762 -0.55483 0.00000 -0.15479 16 1PY -0.02425 -0.38966 0.34110 0.00000 -0.16104 17 1PZ 0.00000 0.00000 0.00000 0.68467 0.00000 6 7 8 9 10 6 1D+1 0.08888 7 1D-1 0.00002 0.00430 8 1D+2 0.00000 0.00000 0.25524 9 1D-2 0.00000 0.00000 0.00017 0.10400 10 2 O 1S 0.00000 0.00000 0.11484 -0.05212 1.86982 11 1PX 0.00000 0.00000 -0.21101 0.23414 0.24640 12 1PY 0.00000 0.00000 0.36119 0.19284 -0.08261 13 1PZ 0.29152 -0.05154 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11453 0.05223 0.05414 15 1PX 0.00000 0.00000 0.21022 0.23473 0.02201 16 1PY 0.00000 0.00000 0.36161 -0.19177 0.11379 17 1PZ -0.29135 -0.05171 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44156 12 1PY 0.01942 1.68219 13 1PZ 0.00000 0.00000 1.57472 14 3 O 1S -0.02206 0.11364 0.00000 1.87012 15 1PX 0.14084 0.22456 0.00000 -0.24612 1.44127 16 1PY -0.22425 -0.04236 0.00000 -0.08285 -0.01993 17 1PZ 0.00000 0.00000 -0.33627 0.00000 0.00000 16 17 16 1PY 1.68225 17 1PZ 0.00000 1.57497 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.89988 2 1PX 0.00000 0.77333 3 1PY 0.00000 0.00000 0.89666 4 1PZ 0.00000 0.00000 0.00000 0.75712 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08368 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 0.08888 7 1D-1 0.00000 0.00430 8 1D+2 0.00000 0.00000 0.25524 9 1D-2 0.00000 0.00000 0.00000 0.10400 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86982 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44156 12 1PY 0.00000 1.68219 13 1PZ 0.00000 0.00000 1.57472 14 3 O 1S 0.00000 0.00000 0.00000 1.87012 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44127 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 1.68225 17 1PZ 0.00000 1.57497 Gross orbital populations: 1 1 1 S 1S 1.89988 2 1PX 0.77333 3 1PY 0.89666 4 1PZ 0.75712 5 1D 0 0.08368 6 1D+1 0.08888 7 1D-1 0.00430 8 1D+2 0.25524 9 1D-2 0.10400 10 2 O 1S 1.86982 11 1PX 1.44156 12 1PY 1.68219 13 1PZ 1.57472 14 3 O 1S 1.87012 15 1PX 1.44127 16 1PY 1.68225 17 1PZ 1.57497 Condensed to atoms (all electrons): 1 2 3 1 S 4.863105 0.000000 0.000000 2 O 0.000000 6.568294 0.000000 3 O 0.000000 0.000000 6.568602 Mulliken charges: 1 1 S 1.136895 2 O -0.568294 3 O -0.568602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.136895 2 O -0.568294 3 O -0.568602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= 2.0997 Z= 0.0000 Tot= 2.0997 N-N= 5.423749461114D+01 E-N=-8.904267234477D+01 KE=-7.636858527351D+00 Symmetry A' KE=-6.533427580343D+00 Symmetry A" KE=-1.103430947009D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.197647 -0.851365 2 O -1.126816 -0.827212 3 O -0.745338 -0.539093 4 O -0.568182 -0.330725 5 O -0.552522 -0.324184 6 O -0.549057 -0.314817 7 O -0.448802 -0.220991 8 O -0.447751 -0.217901 9 O -0.361713 -0.192142 10 V -0.023267 -0.066504 11 V 0.008614 -0.030270 12 V 0.102510 0.045582 13 V 0.294300 0.008612 14 V 0.302550 -0.063975 15 V 0.305852 -0.036676 16 V 0.316865 -0.041850 17 V 0.344238 0.012895 Total kinetic energy from orbitals=-7.636858527351D+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 -0.001453252 0.000450507 0.001624607 2 8 0.000358828 -0.000855431 -0.000560495 3 8 0.001094424 0.000404925 -0.001064112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624607 RMS 0.000978830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001925496 RMS 0.001452351 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.17963 R2 0.00000 1.17611 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.17611 1.17963 RFO step: Lambda=-1.70565346D-05 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00521288 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65902 -0.00081 0.00000 -0.00068 -0.00068 2.65834 R2 2.66015 -0.00140 0.00000 -0.00119 -0.00119 2.65896 A1 2.39365 0.00193 0.00000 0.00770 0.00770 2.40136 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.004613 0.001800 NO RMS Displacement 0.005207 0.001200 NO Predicted change in Energy=-8.528267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.331971 -0.090420 -0.920754 2 8 0 -2.098114 1.295801 -0.869825 3 8 0 -3.147237 -1.031194 -0.264929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.406731 0.000000 3 O 1.407060 2.623255 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 0.254455 0.000000 2 8 0 1.311627 -0.254000 0.000000 3 8 0 -1.311627 -0.254910 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 122.0319363 9.1829952 8.5403290 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 54.2361375561 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000130 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=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=6.82D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100113575613 A.U. after 11 cycles NFock= 10 Conv=0.85D-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 -0.001131275 0.000501942 0.001297053 2 8 0.000217028 -0.000923119 -0.000425883 3 8 0.000914247 0.000421177 -0.000871170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297053 RMS 0.000821034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432315 RMS 0.001200535 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= -1.51D-05 DEPred=-8.53D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-03 DXNew= 5.0454D-01 2.3470D-02 Trust test= 1.77D+00 RLast= 7.82D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.14322 R2 -0.07025 1.06934 A1 0.10131 0.13529 0.09399 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06436 1.05624 1.18595 RFO step: Lambda=-1.47883075D-06 EMin= 6.43573104D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01018109 RMS(Int)= 0.00006399 Iteration 2 RMS(Cart)= 0.00006524 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65834 -0.00089 -0.00137 -0.00091 -0.00227 2.65606 R2 2.65896 -0.00122 -0.00239 -0.00074 -0.00313 2.65583 A1 2.40136 0.00143 0.01540 -0.00013 0.01528 2.41663 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.009286 0.001800 NO RMS Displacement 0.010160 0.001200 NO Predicted change in Energy=-1.903818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.336045 -0.087480 -0.915840 2 8 0 -2.095088 1.296573 -0.872841 3 8 0 -3.146188 -1.034906 -0.266827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405529 0.000000 3 O 1.405406 2.628280 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 0.249186 0.000000 2 8 0 1.314140 -0.249358 0.000000 3 8 0 -1.314140 -0.249013 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2477589 9.1479097 8.5343693 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 54.2396286225 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000223 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=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.33D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100133210450 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.000390758 0.000436654 0.000504396 2 8 0.000058764 -0.000558425 -0.000181370 3 8 0.000331994 0.000121772 -0.000323026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558425 RMS 0.000361379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598419 RMS 0.000527306 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-05 DEPred=-1.90D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7270D-02 Trust test= 1.03D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.12219 R2 -0.09951 1.04138 A1 0.12412 0.14629 0.10300 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06272 1.01417 1.18967 RFO step: Lambda=-9.64481670D-08 EMin= 6.27203632D-02 Quartic linear search produced a step of 0.76578. Iteration 1 RMS(Cart)= 0.00777981 RMS(Int)= 0.00003772 Iteration 2 RMS(Cart)= 0.00003854 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.65D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65606 -0.00055 -0.00174 -0.00025 -0.00199 2.65408 R2 2.65583 -0.00042 -0.00239 0.00014 -0.00225 2.65358 A1 2.41663 0.00060 0.01170 0.00003 0.01173 2.42836 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.007113 0.001800 NO RMS Displacement 0.007768 0.001200 NO Predicted change in Energy=-4.315491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.339152 -0.085154 -0.912076 2 8 0 -2.092801 1.297055 -0.875143 3 8 0 -3.145370 -1.037714 -0.268289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404477 0.000000 3 O 1.404215 2.631981 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 0.245131 0.000000 2 8 0 1.315990 -0.245506 0.000000 3 8 0 -1.315990 -0.244756 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4919736 9.1222070 8.5304128 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 54.2428948245 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 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=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=1.03D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137735744 A.U. after 12 cycles NFock= 11 Conv=0.25D-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 0.000091310 0.000223864 -0.000048078 2 8 -0.000025357 -0.000145081 -0.000004404 3 8 -0.000065953 -0.000078782 0.000052482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223864 RMS 0.000103164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147344 RMS 0.000108050 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= -4.53D-06 DEPred=-4.32D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 5.0454D-01 3.6332D-02 Trust test= 1.05D+00 RLast= 1.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 1.10870 R2 -0.10430 1.05360 A1 0.13391 0.13858 0.10011 ITU= 1 1 1 0 Eigenvalues --- 0.05957 1.01332 1.18953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.21977912D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00619 -0.00619 Iteration 1 RMS(Cart)= 0.00007557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.15D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65408 -0.00015 -0.00001 -0.00012 -0.00013 2.65394 R2 2.65358 0.00012 -0.00001 0.00010 0.00009 2.65367 A1 2.42836 0.00000 0.00007 0.00001 0.00008 2.42844 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.492931D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 139.135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.339152 -0.085154 -0.912076 2 8 0 -2.092801 1.297055 -0.875143 3 8 0 -3.145370 -1.037714 -0.268289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404477 0.000000 3 O 1.404215 2.631981 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 0.245131 0.000000 2 8 0 1.315990 -0.245506 0.000000 3 8 0 -1.315990 -0.244756 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4919736 9.1222070 8.5304128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19677 -1.12963 -0.74431 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00739 0.10696 0.30006 0.30762 Alpha virt. eigenvalues -- 0.31066 0.32310 0.34852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19677 -1.12963 -0.74431 -0.56854 -0.55393 1 1 S 1S 0.63681 0.00104 -0.51945 0.00000 0.11762 2 1PX -0.00089 0.49621 -0.00008 0.00000 -0.00099 3 1PY -0.20236 -0.00045 -0.06811 0.00000 0.55903 4 1PZ 0.00000 0.00000 0.00000 0.61598 0.00000 5 1D 0 -0.07198 -0.00010 -0.01381 0.00000 -0.01875 6 1D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04435 0.00000 8 1D+2 0.09851 0.00009 0.01650 0.00000 0.11609 9 1D-2 0.00010 -0.07502 0.00001 0.00000 -0.00002 10 2 O 1S 0.44845 0.58532 0.52154 0.00000 0.08688 11 1PX -0.25151 -0.16189 0.27719 0.00000 0.23353 12 1PY 0.06279 0.07924 -0.11709 0.00000 0.51712 13 1PZ 0.00000 0.00000 0.00000 0.55583 0.00000 14 3 O 1S 0.45033 -0.58385 0.52149 0.00000 0.08490 15 1PX 0.25213 -0.16107 -0.27730 0.00000 -0.23077 16 1PY 0.06292 -0.07896 -0.11697 0.00000 0.51949 17 1PZ 0.00000 0.00000 0.00000 0.55647 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 -0.00040 0.00000 0.00005 0.51204 0.00000 2 1PX -0.37000 0.00000 0.07141 0.00001 0.00000 3 1PY -0.00152 0.00000 0.00025 0.29422 0.00000 4 1PZ 0.00000 0.00026 0.00000 0.00000 0.78695 5 1D 0 0.00006 0.00000 0.00000 0.19274 0.00000 6 1D+1 0.00000 0.21125 0.00000 0.00000 0.00009 7 1D-1 0.00000 -0.00005 0.00000 0.00000 0.07988 8 1D+2 -0.00032 0.00000 0.00011 -0.32732 0.00000 9 1D-2 0.05397 0.00000 0.20717 0.00014 0.00000 10 2 O 1S 0.33339 0.00000 0.00262 0.00917 0.00000 11 1PX 0.48618 0.00000 0.35969 0.36824 0.00000 12 1PY -0.28735 0.00000 0.58907 -0.34322 0.00000 13 1PZ 0.00000 0.69143 0.00000 0.00000 -0.43261 14 3 O 1S -0.33394 0.00000 -0.00255 0.00912 0.00000 15 1PX 0.48774 0.00000 0.35912 -0.36842 0.00000 16 1PY 0.28406 0.00000 -0.58874 -0.34301 0.00000 17 1PZ 0.00000 -0.69087 0.00000 0.00000 -0.43264 11 12 13 14 15 V V V V V Eigenvalues -- 0.00739 0.10696 0.30006 0.30762 0.31066 1 1 S 1S -0.15777 0.00004 0.12914 0.00000 -0.08397 2 1PX 0.00028 0.75969 -0.00005 0.00000 0.00002 3 1PY 0.74313 -0.00027 -0.00819 0.00000 0.05498 4 1PZ 0.00000 0.00000 0.00000 -0.03569 0.00000 5 1D 0 -0.15463 -0.00004 -0.00855 0.00000 0.96599 6 1D+1 0.00000 0.00000 0.00000 0.00016 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99582 0.00000 8 1D+2 0.07375 0.00025 0.92462 0.00000 0.09513 9 1D-2 0.00007 0.28407 -0.00075 0.00000 0.00022 10 2 O 1S 0.09692 -0.19810 -0.07816 0.00000 0.05560 11 1PX -0.35161 0.25983 0.16541 0.00000 -0.13862 12 1PY -0.25244 -0.25377 -0.17506 0.00000 0.03957 13 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 14 3 O 1S 0.09700 0.19813 -0.07822 0.00000 0.05562 15 1PX 0.35150 0.25971 -0.16544 0.00000 0.13858 16 1PY -0.25260 0.25361 -0.17510 0.00000 0.03954 17 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 16 17 V V Eigenvalues -- 0.32310 0.34852 1 1 S 1S 0.00000 0.00008 2 1PX 0.00000 -0.18614 3 1PY 0.00000 0.00000 4 1PZ -0.00003 0.00000 5 1D 0 0.00000 -0.00024 6 1D+1 0.97743 0.00000 7 1D-1 -0.00017 0.00000 8 1D+2 0.00000 0.00069 9 1D-2 0.00000 0.93158 10 2 O 1S 0.00000 0.08751 11 1PX 0.00000 -0.20026 12 1PY 0.00000 -0.03066 13 1PZ -0.14933 0.00000 14 3 O 1S 0.00000 -0.08765 15 1PX 0.00000 -0.20045 16 1PY 0.00000 0.03070 17 1PZ 0.14942 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00007 0.77646 3 1PY 0.24584 -0.00002 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.11564 0.00003 0.12347 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05464 0.00000 8 1D+2 -0.19957 -0.00007 -0.10493 0.00000 -0.14517 9 1D-2 0.00008 -0.08480 0.00003 0.00000 0.00006 10 2 O 1S 0.06011 0.33350 -0.15154 0.00000 -0.07876 11 1PX -0.17694 -0.46912 0.54067 0.00000 0.16183 12 1PY -0.02777 0.37428 0.36784 0.00000 -0.15756 13 1PZ 0.00000 0.00000 0.00000 0.68512 0.00000 14 3 O 1S 0.06015 -0.33373 -0.15146 0.00000 -0.07882 15 1PX 0.17693 -0.46944 -0.54022 0.00000 -0.16192 16 1PY -0.02787 -0.37378 0.36836 0.00000 -0.15748 17 1PZ 0.00000 0.00000 0.00000 0.68518 0.00000 6 7 8 9 10 6 1D+1 0.08925 7 1D-1 -0.00001 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 -0.00008 0.10292 10 2 O 1S 0.00000 0.00000 0.11964 -0.05066 1.86901 11 1PX 0.00000 0.00000 -0.22751 0.22585 0.24742 12 1PY 0.00000 0.00000 0.35359 0.20106 -0.07801 13 1PZ 0.29197 -0.04937 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11978 0.05059 0.05662 15 1PX 0.00000 0.00000 0.22787 0.22556 0.02858 16 1PY 0.00000 0.00000 0.35337 -0.20154 0.11230 17 1PZ -0.29205 -0.04929 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44435 12 1PY 0.01096 1.67745 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S -0.02855 0.11237 0.00000 1.86888 15 1PX 0.12508 0.22810 0.00000 -0.24754 1.44450 16 1PY -0.22824 -0.06137 0.00000 -0.07790 -0.01074 17 1PZ 0.00000 0.00000 -0.33677 0.00000 0.00000 16 17 16 1PY 1.67741 17 1PZ 0.00000 1.57392 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 1.86901 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 1.44435 12 1PY 0.00000 1.67745 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S 0.00000 0.00000 0.00000 1.86888 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44450 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 1.67741 17 1PZ 0.00000 1.57392 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 1.86901 11 1PX 1.44435 12 1PY 1.67745 13 1PZ 1.57403 14 3 O 1S 1.86888 15 1PX 1.44450 16 1PY 1.67741 17 1PZ 1.57392 Condensed to atoms (all electrons): 1 2 3 1 S 4.870457 0.000000 0.000000 2 O 0.000000 6.564840 0.000000 3 O 0.000000 0.000000 6.564703 Mulliken charges: 1 1 S 1.129543 2 O -0.564840 3 O -0.564703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129543 2 O -0.564840 3 O -0.564703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424289482451D+01 E-N=-8.904501414254D+01 KE=-7.645273548900D+00 Symmetry A' KE=-6.539376398502D+00 Symmetry A" KE=-1.105897150398D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196770 -0.852130 2 O -1.129635 -0.830133 3 O -0.744312 -0.538174 4 O -0.568541 -0.331355 5 O -0.553930 -0.325283 6 O -0.547787 -0.313904 7 O -0.448713 -0.221594 8 O -0.447852 -0.218813 9 O -0.360349 -0.191251 10 V -0.021789 -0.065377 11 V 0.007388 -0.031896 12 V 0.106958 0.051010 13 V 0.300061 0.010194 14 V 0.307617 -0.064450 15 V 0.310655 -0.036174 16 V 0.323102 -0.041368 17 V 0.348517 0.009852 Total kinetic energy from orbitals=-7.645273548900D+00 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|O2S1|KSG115|18-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|S,-2.3391516982,-0.0851539161,-0.91207 57576|O,-2.0928006069,1.2970551132,-0.8751432093|O,-3.1453696949,-1.03 77141971,-0.2682890331||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001 377|RMSD=2.499e-009|RMSF=1.032e-004|Dipole=0.4427307,-0.3401498,-0.538 3823|PG=CS [SG(O2S1)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp 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 Dec 18 19:25:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\so2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.3391516982,-0.0851539161,-0.9120757576 O,0,-2.0928006069,1.2970551132,-0.8751432093 O,0,-3.1453696949,-1.0377141971,-0.2682890331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4042 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.135 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 -2.339152 -0.085154 -0.912076 2 8 0 -2.092801 1.297055 -0.875143 3 8 0 -3.145370 -1.037714 -0.268289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404477 0.000000 3 O 1.404215 2.631981 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 0.245131 0.000000 2 8 0 1.315990 -0.245506 0.000000 3 8 0 -1.315990 -0.244756 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4919736 9.1222070 8.5304128 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.463230556098 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 2.486861075288 -0.463938612894 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 -2.486861075288 -0.462522499301 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 54.2428948245 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\so2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100137735744 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=6.26D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=5.20D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.04D-07 Max=1.37D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.12D-08 Max=2.80D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.33D-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 -- -1.19677 -1.12963 -0.74431 -0.56854 -0.55393 Alpha occ. eigenvalues -- -0.54779 -0.44871 -0.44785 -0.36035 Alpha virt. eigenvalues -- -0.02179 0.00739 0.10696 0.30006 0.30762 Alpha virt. eigenvalues -- 0.31066 0.32310 0.34852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19677 -1.12963 -0.74431 -0.56854 -0.55393 1 1 S 1S 0.63681 0.00104 -0.51945 0.00000 0.11762 2 1PX -0.00089 0.49621 -0.00008 0.00000 -0.00099 3 1PY -0.20236 -0.00045 -0.06811 0.00000 0.55903 4 1PZ 0.00000 0.00000 0.00000 0.61598 0.00000 5 1D 0 -0.07198 -0.00010 -0.01381 0.00000 -0.01875 6 1D+1 0.00000 0.00000 0.00000 -0.00014 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04435 0.00000 8 1D+2 0.09851 0.00009 0.01650 0.00000 0.11609 9 1D-2 0.00010 -0.07502 0.00001 0.00000 -0.00002 10 2 O 1S 0.44845 0.58532 0.52154 0.00000 0.08688 11 1PX -0.25151 -0.16189 0.27719 0.00000 0.23353 12 1PY 0.06279 0.07924 -0.11709 0.00000 0.51712 13 1PZ 0.00000 0.00000 0.00000 0.55583 0.00000 14 3 O 1S 0.45033 -0.58385 0.52149 0.00000 0.08490 15 1PX 0.25213 -0.16107 -0.27730 0.00000 -0.23077 16 1PY 0.06292 -0.07896 -0.11697 0.00000 0.51949 17 1PZ 0.00000 0.00000 0.00000 0.55647 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 -0.00040 0.00000 0.00005 0.51204 0.00000 2 1PX -0.37000 0.00000 0.07141 0.00001 0.00000 3 1PY -0.00152 0.00000 0.00025 0.29422 0.00000 4 1PZ 0.00000 0.00026 0.00000 0.00000 0.78695 5 1D 0 0.00006 0.00000 0.00000 0.19274 0.00000 6 1D+1 0.00000 0.21125 0.00000 0.00000 0.00009 7 1D-1 0.00000 -0.00005 0.00000 0.00000 0.07988 8 1D+2 -0.00032 0.00000 0.00011 -0.32732 0.00000 9 1D-2 0.05397 0.00000 0.20717 0.00014 0.00000 10 2 O 1S 0.33339 0.00000 0.00262 0.00917 0.00000 11 1PX 0.48618 0.00000 0.35969 0.36824 0.00000 12 1PY -0.28735 0.00000 0.58907 -0.34322 0.00000 13 1PZ 0.00000 0.69143 0.00000 0.00000 -0.43261 14 3 O 1S -0.33394 0.00000 -0.00255 0.00912 0.00000 15 1PX 0.48774 0.00000 0.35912 -0.36842 0.00000 16 1PY 0.28406 0.00000 -0.58874 -0.34301 0.00000 17 1PZ 0.00000 -0.69087 0.00000 0.00000 -0.43264 11 12 13 14 15 V V V V V Eigenvalues -- 0.00739 0.10696 0.30006 0.30762 0.31066 1 1 S 1S -0.15777 0.00004 0.12914 0.00000 -0.08397 2 1PX 0.00028 0.75969 -0.00005 0.00000 0.00002 3 1PY 0.74313 -0.00027 -0.00819 0.00000 0.05498 4 1PZ 0.00000 0.00000 0.00000 -0.03569 0.00000 5 1D 0 -0.15463 -0.00004 -0.00855 0.00000 0.96599 6 1D+1 0.00000 0.00000 0.00000 0.00016 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99582 0.00000 8 1D+2 0.07375 0.00025 0.92462 0.00000 0.09513 9 1D-2 0.00007 0.28407 -0.00075 0.00000 0.00022 10 2 O 1S 0.09692 -0.19810 -0.07816 0.00000 0.05560 11 1PX -0.35161 0.25983 0.16541 0.00000 -0.13862 12 1PY -0.25244 -0.25377 -0.17506 0.00000 0.03957 13 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 14 3 O 1S 0.09700 0.19813 -0.07822 0.00000 0.05562 15 1PX 0.35150 0.25971 -0.16544 0.00000 0.13858 16 1PY -0.25260 0.25361 -0.17510 0.00000 0.03954 17 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 16 17 V V Eigenvalues -- 0.32310 0.34852 1 1 S 1S 0.00000 0.00008 2 1PX 0.00000 -0.18614 3 1PY 0.00000 0.00000 4 1PZ -0.00003 0.00000 5 1D 0 0.00000 -0.00024 6 1D+1 0.97743 0.00000 7 1D-1 -0.00017 0.00000 8 1D+2 0.00000 0.00069 9 1D-2 0.00000 0.93158 10 2 O 1S 0.00000 0.08751 11 1PX 0.00000 -0.20026 12 1PY 0.00000 -0.03066 13 1PZ -0.14933 0.00000 14 3 O 1S 0.00000 -0.08765 15 1PX 0.00000 -0.20045 16 1PY 0.00000 0.03070 17 1PZ 0.14942 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00007 0.77646 3 1PY 0.24584 -0.00002 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.11564 0.00003 0.12347 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05464 0.00000 8 1D+2 -0.19957 -0.00007 -0.10493 0.00000 -0.14517 9 1D-2 0.00008 -0.08480 0.00003 0.00000 0.00006 10 2 O 1S 0.06011 0.33350 -0.15154 0.00000 -0.07876 11 1PX -0.17694 -0.46912 0.54067 0.00000 0.16183 12 1PY -0.02777 0.37428 0.36784 0.00000 -0.15756 13 1PZ 0.00000 0.00000 0.00000 0.68512 0.00000 14 3 O 1S 0.06015 -0.33373 -0.15146 0.00000 -0.07882 15 1PX 0.17693 -0.46944 -0.54022 0.00000 -0.16192 16 1PY -0.02787 -0.37378 0.36836 0.00000 -0.15748 17 1PZ 0.00000 0.00000 0.00000 0.68518 0.00000 6 7 8 9 10 6 1D+1 0.08925 7 1D-1 -0.00001 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 -0.00008 0.10292 10 2 O 1S 0.00000 0.00000 0.11964 -0.05066 1.86901 11 1PX 0.00000 0.00000 -0.22751 0.22585 0.24742 12 1PY 0.00000 0.00000 0.35359 0.20106 -0.07801 13 1PZ 0.29197 -0.04937 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11978 0.05059 0.05662 15 1PX 0.00000 0.00000 0.22787 0.22556 0.02858 16 1PY 0.00000 0.00000 0.35337 -0.20154 0.11230 17 1PZ -0.29205 -0.04929 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44435 12 1PY 0.01096 1.67745 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S -0.02855 0.11237 0.00000 1.86888 15 1PX 0.12508 0.22810 0.00000 -0.24754 1.44450 16 1PY -0.22824 -0.06137 0.00000 -0.07790 -0.01074 17 1PZ 0.00000 0.00000 -0.33677 0.00000 0.00000 16 17 16 1PY 1.67741 17 1PZ 0.00000 1.57392 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 1.86901 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 1.44435 12 1PY 0.00000 1.67745 13 1PZ 0.00000 0.00000 1.57403 14 3 O 1S 0.00000 0.00000 0.00000 1.86888 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44450 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 1.67741 17 1PZ 0.00000 1.57392 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 1.86901 11 1PX 1.44435 12 1PY 1.67745 13 1PZ 1.57403 14 3 O 1S 1.86888 15 1PX 1.44450 16 1PY 1.67741 17 1PZ 1.57392 Condensed to atoms (all electrons): 1 2 3 1 S 4.870457 0.000000 0.000000 2 O 0.000000 6.564840 0.000000 3 O 0.000000 0.000000 6.564703 Mulliken charges: 1 1 S 1.129543 2 O -0.564840 3 O -0.564703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129543 2 O -0.564840 3 O -0.564703 APT charges: 1 1 S 1.263906 2 O -0.632061 3 O -0.631844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263906 2 O -0.632061 3 O -0.631844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424289482451D+01 E-N=-8.904501414198D+01 KE=-7.645273548468D+00 Symmetry A' KE=-6.539376397987D+00 Symmetry A" KE=-1.105897150480D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196770 -0.852130 2 O -1.129635 -0.830133 3 O -0.744312 -0.538174 4 O -0.568541 -0.331355 5 O -0.553930 -0.325283 6 O -0.547787 -0.313904 7 O -0.448713 -0.221594 8 O -0.447852 -0.218813 9 O -0.360349 -0.191251 10 V -0.021789 -0.065377 11 V 0.007388 -0.031896 12 V 0.106958 0.051010 13 V 0.300061 0.010194 14 V 0.307617 -0.064450 15 V 0.310655 -0.036174 16 V 0.323102 -0.041368 17 V 0.348517 0.009852 Total kinetic energy from orbitals=-7.645273548468D+00 Exact polarizability: 44.170 -0.013 10.193 0.000 0.000 7.694 Approx polarizability: 50.676 -0.015 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 --- -9.9892 -0.0023 -0.0012 0.0011 3.2001 11.4836 Low frequencies --- 224.5056 992.7087 1284.2463 Diagonal vibrational polarizability: 3.4235332 34.1423200 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 -- 224.5050 992.7087 1284.2463 Red. masses -- 20.3583 16.5854 20.8734 Frc consts -- 0.6046 9.6298 20.2833 IR Inten -- 63.1291 15.9681 209.8153 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 -- 13.72511 197.84041 211.56552 X 1.00000 0.00031 0.00000 Y -0.00031 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31061 0.43780 0.40939 Rotational constants (GHZ): 131.49197 9.12221 8.53041 Zero-point vibrational energy 14962.1 (Joules/Mol) 3.57602 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.01 1428.28 1847.74 (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 0.630274D+09 8.799529 20.261665 Total V=0 0.263490D+12 11.420765 26.297283 Vib (Bot) 0.365349D-02 -2.437292 -5.612072 Vib (Bot) 1 0.879388D+00 -0.055819 -0.128529 Vib (V=0) 0.152737D+01 0.183943 0.423545 Vib (V=0) 1 0.151159D+01 0.179435 0.413165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857994D+04 3.933484 9.057182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000091310 0.000223864 -0.000048078 2 8 -0.000025357 -0.000145081 -0.000004403 3 8 -0.000065953 -0.000078783 0.000052482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223864 RMS 0.000103164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147344 RMS 0.000108050 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 0.54108 R2 0.00994 0.54162 A1 0.05946 0.05949 0.07092 ITU= 0 Eigenvalues --- 0.05662 0.53141 0.56559 Angle between quadratic step and forces= 14.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.95D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65408 -0.00015 0.00000 -0.00029 -0.00029 2.65379 R2 2.65358 0.00012 0.00000 0.00021 0.00021 2.65379 A1 2.42836 0.00000 0.00000 0.00009 0.00009 2.42846 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.000187 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-3.318544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4045 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4042 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 139.135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|O2S1|KSG115|18-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-2.3391516982,-0.0851539161,-0.9120757576|O,-2.0 928006069,1.2970551132,-0.8751432093|O,-3.1453696949,-1.0377141971,-0. 2682890331||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=4.3 72e-010|RMSF=1.032e-004|ZeroPoint=0.0056987|Thermal=0.0091044|Dipole=0 .4427307,-0.3401498,-0.5383823|DipoleDeriv=1.0868725,0.2796655,-0.2161 454,0.2794075,1.6770116,-0.1112253,-0.2162007,-0.1114965,1.0278342,-0. 4759411,-0.0333197,0.0598485,-0.1482483,-0.9536252,0.0399586,0.0352384 ,-0.0808923,-0.4666162,-0.61093,-0.2463461,0.1562983,-0.1311598,-0.723 3865,0.0712667,0.1809637,0.1923886,-0.5612167|Polar=14.3411537,12.3139 733,36.8786455,-4.3533509,-6.6989795,10.8367125|HyperPolar=25.5926825, 28.9036212,13.8908374,-94.6584728,-23.3253663,-26.154532,-35.2830872,1 9.2715035,20.574674,-12.8488305|PG=CS [SG(O2S1)]|NImag=0||0.18560440,0 .30337409,0.75556098,-0.13019169,-0.15721844,0.10324810,-0.02114519,-0 .08802412,0.00332668,0.02658831,-0.11119143,-0.49947222,0.00997913,0.1 0719035,0.51972354,-0.00163423,-0.01438199,-0.00141748,-0.00494657,-0. 00143528,0.00494997,-0.16445931,-0.21534983,0.12686509,-0.00544305,0.0 0400106,0.00658074,0.16990236,-0.19218251,-0.25608869,0.14723919,-0.01 916629,-0.02025141,0.01581732,0.21134869,0.27634011,0.13182600,0.17160 032,-0.10183076,0.00161982,-0.00854385,-0.00353239,-0.13344584,-0.1630 5639,0.10536321||-0.00009131,-0.00022386,0.00004808,0.00002536,0.00014 508,0.00000440,0.00006595,0.00007878,-0.00005248|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 19:25:55 2017.