Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4920. 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 01-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational 3\Real\Excercise 3\so2 minimisation.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 -3.12693 -0.04644 0. O -2.27935 -1.48536 0. O -2.27935 1.39248 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.67 estimate D2E/DX2 ! ! R2 R(1,3) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.126935 -0.046440 0.000000 2 8 0 -2.279346 -1.485360 0.000000 3 8 0 -2.279346 1.392481 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.670000 0.000000 3 O 1.670000 2.877841 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.423795 2 8 0 0.000000 1.438921 -0.423795 3 8 0 0.000000 -1.438921 -0.423795 --------------------------------------------------------------------- Rotational constants (GHZ): 43.9931604 7.6301232 6.5023612 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.000000000000 0.800855607764 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 0.000000000000 2.719166049940 -0.800855607764 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 0.000000000000 -2.719166049940 -0.800855607764 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 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 51.5459836357 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 2 I= 9 J= 6 Cut=1.00D-07 Err=3.13D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.997439602958E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.06138 -0.99474 -0.80122 -0.57458 -0.50018 Alpha occ. eigenvalues -- -0.49448 -0.41171 -0.41107 -0.39747 Alpha virt. eigenvalues -- -0.09677 -0.03333 0.00981 0.10979 0.13434 Alpha virt. eigenvalues -- 0.13543 0.13770 0.16539 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -1.06138 -0.99474 -0.80122 -0.57458 -0.50018 1 1 S 1S 0.61934 0.00000 0.62256 0.00000 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.63390 3 1PY 0.00000 0.36500 0.00000 0.51789 0.00000 4 1PZ -0.22739 0.00000 0.02131 0.00000 0.00000 5 1D 0 -0.01516 0.00000 -0.00128 0.00000 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 -0.04557 7 1D-1 0.00000 -0.06032 0.00000 -0.11041 0.00000 8 1D+2 -0.05813 0.00000 -0.00563 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.47948 0.64098 -0.50397 -0.27248 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.54594 12 1PY -0.20431 -0.11313 -0.19767 -0.40192 0.00000 13 1PZ 0.09434 0.08899 0.11360 0.35216 0.00000 14 3 O 1S 0.47948 -0.64098 -0.50397 0.27248 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.54594 16 1PY 0.20431 -0.11313 0.19767 -0.40192 0.00000 17 1PZ 0.09434 -0.08899 0.11360 -0.35216 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A2)--O (A1)--O (B1)--V Eigenvalues -- -0.49448 -0.41171 -0.41107 -0.39747 -0.09677 1 1 S 1S 0.27924 0.00000 0.00000 -0.32822 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.77203 3 1PY 0.00000 0.05871 0.00000 0.00000 0.00000 4 1PZ 0.61883 0.00000 0.00000 -0.26105 0.00000 5 1D 0 -0.04362 0.00000 0.00000 -0.16029 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.09702 7 1D-1 0.00000 0.15587 0.00000 0.00000 0.00000 8 1D+2 0.01945 0.00000 0.00000 -0.27011 0.00000 9 1D-2 0.00000 0.00000 0.16638 0.00000 0.00000 10 2 O 1S 0.08747 0.00151 0.00000 -0.03102 0.00000 11 1PX 0.00000 0.00000 0.69725 0.00000 -0.44416 12 1PY 0.41827 0.46813 0.00000 -0.10737 0.00000 13 1PZ 0.29292 0.51671 0.00000 0.59182 0.00000 14 3 O 1S 0.08747 -0.00151 0.00000 -0.03102 0.00000 15 1PX 0.00000 0.00000 -0.69725 0.00000 -0.44416 16 1PY -0.41827 0.46813 0.00000 0.10737 0.00000 17 1PZ 0.29292 -0.51671 0.00000 0.59182 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B1)--V (A2)--V Eigenvalues -- -0.03333 0.00981 0.10979 0.13434 0.13543 1 1 S 1S -0.17639 0.00000 -0.09853 0.00000 0.00000 2 1PX 0.00000 0.00000 0.00000 -0.04628 0.00000 3 1PY 0.00000 0.72606 0.00000 0.00000 0.00000 4 1PZ 0.69770 0.00000 0.03396 0.00000 0.00000 5 1D 0 0.04991 0.00000 0.59841 0.00000 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.99424 0.00000 7 1D-1 0.00000 0.41509 0.00000 0.00000 0.00000 8 1D+2 -0.25112 0.00000 0.71714 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.98606 10 2 O 1S 0.07810 -0.10670 0.03063 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.06837 -0.11765 12 1PY -0.44905 0.21874 -0.12661 0.00000 0.00000 13 1PZ -0.02296 -0.30172 0.20349 0.00000 0.00000 14 3 O 1S 0.07810 0.10670 0.03063 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.06837 0.11765 16 1PY 0.44905 0.21874 0.12661 0.00000 0.00000 17 1PZ -0.02296 0.30172 0.20349 0.00000 0.00000 16 17 (A1)--V (B2)--V Eigenvalues -- 0.13770 0.16539 1 1 S 1S 0.04798 0.00000 2 1PX 0.00000 0.00000 3 1PY 0.00000 -0.26068 4 1PZ -0.09387 0.00000 5 1D 0 0.78204 0.00000 6 1D+1 0.00000 0.00000 7 1D-1 0.00000 0.88745 8 1D+2 -0.58814 0.00000 9 1D-2 0.00000 0.00000 10 2 O 1S -0.02143 0.05931 11 1PX 0.00000 0.00000 12 1PY 0.12258 -0.24222 13 1PZ -0.01459 0.10023 14 3 O 1S -0.02143 -0.05931 15 1PX 0.00000 0.00000 16 1PY -0.12258 -0.24222 17 1PZ -0.01459 -0.10023 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.91375 2 1PX 0.00000 0.80366 3 1PY 0.00000 0.00000 0.80976 4 1PZ 0.26184 0.00000 0.00000 1.00651 5 1D 0 0.06049 0.00000 0.00000 0.03654 0.05566 6 1D+1 0.00000 -0.05778 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 -0.14009 0.00000 0.00000 8 1D+2 0.10916 0.00000 0.00000 0.19128 0.08667 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.03564 0.00000 0.18586 -0.11508 -0.01093 11 1PX 0.00000 0.69214 0.00000 0.00000 0.00000 12 1PY -0.19513 0.00000 -0.44392 0.65822 0.00463 13 1PZ 0.03340 0.00000 0.49039 0.01548 -0.21843 14 3 O 1S 0.03564 0.00000 -0.18586 -0.11508 -0.01093 15 1PX 0.00000 0.69214 0.00000 0.00000 0.00000 16 1PY 0.19513 0.00000 -0.44392 -0.65822 -0.00463 17 1PZ 0.03340 0.00000 -0.49039 0.01548 -0.21843 6 7 8 9 10 6 1D+1 0.00415 7 1D-1 0.00000 0.08025 8 1D+2 0.00000 0.00000 0.15349 9 1D-2 0.00000 0.00000 0.00000 0.05537 10 2 O 1S 0.00000 -0.01669 -0.02991 0.00000 1.95520 11 1PX -0.04976 0.00000 0.00000 0.23202 0.00000 12 1PY 0.00000 0.24833 0.10025 0.00000 0.15856 13 1PZ 0.00000 0.07258 -0.32056 0.00000 -0.08578 14 3 O 1S 0.00000 0.01669 -0.02991 0.00000 0.01481 15 1PX -0.04976 0.00000 0.00000 -0.23202 0.00000 16 1PY 0.00000 0.24833 -0.10025 0.00000 -0.00774 17 1PZ 0.00000 -0.07258 -0.32056 0.00000 0.06677 11 12 13 14 15 11 1PX 1.56841 12 1PY 0.00000 1.32155 13 1PZ 0.00000 0.21504 1.71354 14 3 O 1S 0.00000 0.00774 0.06677 1.95520 15 1PX -0.37622 0.00000 0.00000 0.00000 1.56841 16 1PY 0.00000 0.25237 0.14607 -0.15856 0.00000 17 1PZ 0.00000 -0.14607 0.11786 -0.08578 0.00000 16 17 16 1PY 1.32155 17 1PZ -0.21504 1.71354 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.91375 2 1PX 0.00000 0.80366 3 1PY 0.00000 0.00000 0.80976 4 1PZ 0.00000 0.00000 0.00000 1.00651 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.05566 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 0.00415 7 1D-1 0.00000 0.08025 8 1D+2 0.00000 0.00000 0.15349 9 1D-2 0.00000 0.00000 0.00000 0.05537 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.95520 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 1.56841 12 1PY 0.00000 1.32155 13 1PZ 0.00000 0.00000 1.71354 14 3 O 1S 0.00000 0.00000 0.00000 1.95520 15 1PX 0.00000 0.00000 0.00000 0.00000 1.56841 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 1.32155 17 1PZ 0.00000 1.71354 Gross orbital populations: 1 1 1 S 1S 1.91375 2 1PX 0.80366 3 1PY 0.80976 4 1PZ 1.00651 5 1D 0 0.05566 6 1D+1 0.00415 7 1D-1 0.08025 8 1D+2 0.15349 9 1D-2 0.05537 10 2 O 1S 1.95520 11 1PX 1.56841 12 1PY 1.32155 13 1PZ 1.71354 14 3 O 1S 1.95520 15 1PX 1.56841 16 1PY 1.32155 17 1PZ 1.71354 Condensed to atoms (all electrons): 1 2 3 1 S 4.882588 0.000000 0.000000 2 O 0.000000 6.558706 0.000000 3 O 0.000000 0.000000 6.558706 Mulliken charges: 1 1 S 1.117412 2 O -0.558706 3 O -0.558706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.117412 2 O -0.558706 3 O -0.558706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.9148 Tot= 3.9148 N-N= 5.154598363571D+01 E-N=-8.478527912065D+01 KE=-7.032954715169D+00 Symmetry A1 KE=-3.582570044311D+00 Symmetry A2 KE=-3.989275694464D-01 Symmetry B1 KE=-5.484527414577D-01 Symmetry B2 KE=-2.503004359953D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.061383 -0.737806 2 (B2)--O -0.994744 -0.715848 3 (A1)--O -0.801222 -0.568767 4 (B2)--O -0.574580 -0.338418 5 (B1)--O -0.500176 -0.274226 6 (A1)--O -0.494483 -0.287958 7 (B2)--O -0.411712 -0.197237 8 (A2)--O -0.411072 -0.199464 9 (A1)--O -0.397469 -0.196754 10 (B1)--V -0.096769 -0.115540 11 (A1)--V -0.033326 -0.061019 12 (B2)--V 0.009813 -0.041163 13 (A1)--V 0.109788 -0.031538 14 (B1)--V 0.134341 -0.061885 15 (A2)--V 0.135429 -0.057406 16 (A1)--V 0.137703 -0.053082 17 (B2)--V 0.165385 -0.002194 Total kinetic energy from orbitals=-7.032954715169D+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 0.154346017 0.000000000 0.000000000 2 8 -0.077173008 0.133973925 0.000000000 3 8 -0.077173008 -0.133973925 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.154346017 RMS 0.089213891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154604103 RMS 0.126263399 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 0.39757 R2 0.00000 0.39757 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.39757 0.39757 RFO step: Lambda=-9.67686437D-02 EMin= 2.50000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.15263152 RMS(Int)= 0.00985926 Iteration 2 RMS(Cart)= 0.00872022 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.80D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15584 -0.15460 0.00000 -0.21203 -0.21203 2.94381 R2 3.15584 -0.15460 0.00000 -0.21203 -0.21203 2.94381 A1 2.07694 -0.00474 0.00000 -0.00927 -0.00927 2.06767 Item Value Threshold Converged? Maximum Force 0.154604 0.000450 NO RMS Force 0.126263 0.000300 NO Maximum Displacement 0.189644 0.001800 NO RMS Displacement 0.161305 0.001200 NO Predicted change in Energy=-4.772109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.093112 -0.046440 0.000000 2 8 0 -2.296257 -1.385005 0.000000 3 8 0 -2.296257 1.292126 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.557798 0.000000 3 O 1.557798 2.677131 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.398427 2 8 0 0.000000 1.338565 -0.398427 3 8 0 0.000000 -1.338565 -0.398427 --------------------------------------------------------------------- Rotational constants (GHZ): 49.7734046 8.8171062 7.4902470 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 52.7947158505 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\so2 minimisation.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 (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 4 Cut=1.00D-07 Err=6.40D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.659262169984E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9909 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 0.113358122 0.000000000 0.000000000 2 8 -0.056679061 0.087955291 0.000000000 3 8 -0.056679061 -0.087955291 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.113358122 RMS 0.062135481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104569965 RMS 0.085613669 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.60D-02 DEPred=-4.77D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.31609 R2 -0.08148 0.31609 A1 0.03123 0.03123 0.26134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20183 0.29412 0.39757 RFO step: Lambda=-3.91799486D-03 EMin= 2.01831170D-01 Quartic linear search produced a step of 1.19258. Iteration 1 RMS(Cart)= 0.13546056 RMS(Int)= 0.06294966 Iteration 2 RMS(Cart)= 0.06110959 RMS(Int)= 0.00013489 Iteration 3 RMS(Cart)= 0.00016747 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94381 -0.10457 -0.25286 -0.01905 -0.27191 2.67190 R2 2.94381 -0.10457 -0.25286 -0.01905 -0.27191 2.67190 A1 2.06767 0.01092 -0.01105 0.12339 0.11233 2.18001 Item Value Threshold Converged? Maximum Force 0.104570 0.000450 NO RMS Force 0.085614 0.000300 NO Maximum Displacement 0.180087 0.001800 NO RMS Displacement 0.182749 0.001200 NO Predicted change in Energy=-4.100738D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997814 -0.046440 0.000000 2 8 0 -2.343906 -1.300052 0.000000 3 8 0 -2.343906 1.207173 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.413910 0.000000 3 O 1.413910 2.507225 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.326954 2 8 0 0.000000 1.253613 -0.326954 3 8 0 0.000000 -1.253613 -0.326954 --------------------------------------------------------------------- Rotational constants (GHZ): 73.9132167 10.0526040 8.8490804 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.4112754921 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\so2 minimisation.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 (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 5 Cut=1.00D-07 Err=1.25D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.976240767122E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9872 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 0.010456143 0.000000000 0.000000000 2 8 -0.005228071 -0.009455392 0.000000000 3 8 -0.005228071 0.009455392 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010456143 RMS 0.006171667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024069321 RMS 0.014725344 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 2 3 DE= -3.17D-02 DEPred=-4.10D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2018D+00 Trust test= 7.73D-01 RLast= 4.01D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.41812 R2 0.02055 0.41812 A1 0.07784 0.07784 0.25980 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20741 0.39757 0.49107 RFO step: Lambda=-2.23442907D-03 EMin= 2.07407822D-01 Quartic linear search produced a step of -0.00703. Iteration 1 RMS(Cart)= 0.06985045 RMS(Int)= 0.00242836 Iteration 2 RMS(Cart)= 0.00229282 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.75D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67190 0.00597 0.00191 -0.00552 -0.00361 2.66830 R2 2.67190 0.00597 0.00191 -0.00552 -0.00361 2.66830 A1 2.18001 0.02407 -0.00079 0.09512 0.09433 2.27434 Item Value Threshold Converged? Maximum Force 0.024069 0.000450 NO RMS Force 0.014725 0.000300 NO Maximum Displacement 0.076390 0.001800 NO RMS Displacement 0.068884 0.001200 NO Predicted change in Energy=-1.118796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.957391 -0.046440 0.000000 2 8 0 -2.364118 -1.327757 0.000000 3 8 0 -2.364118 1.234878 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.412001 0.000000 3 O 1.412001 2.562635 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.296636 2 8 0 0.000000 1.281317 -0.296636 3 8 0 0.000000 -1.281317 -0.296636 --------------------------------------------------------------------- Rotational constants (GHZ): 89.7939947 9.6225851 8.6912099 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.3119847240 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\so2 minimisation.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 (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 2 Cut=1.00D-07 Err=1.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.992907884696E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.007082093 0.000000000 0.000000000 2 8 -0.003541046 -0.003354748 0.000000000 3 8 -0.003541046 0.003354748 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082093 RMS 0.003295497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012335158 RMS 0.007234204 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 2 3 4 DE= -1.67D-03 DEPred=-1.12D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 1.4270D+00 2.8341D-01 Trust test= 1.49D+00 RLast= 9.45D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.41935 R2 0.02177 0.41935 A1 0.06361 0.06361 0.12926 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10517 0.39757 0.46520 RFO step: Lambda=-1.43138344D-04 EMin= 1.05169410D-01 Quartic linear search produced a step of 1.52923. Iteration 1 RMS(Cart)= 0.10795923 RMS(Int)= 0.00655671 Iteration 2 RMS(Cart)= 0.00649005 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66830 0.00156 -0.00552 -0.01368 -0.01920 2.64910 R2 2.66830 0.00156 -0.00552 -0.01368 -0.01920 2.64910 A1 2.27434 0.01234 0.14426 0.01027 0.15453 2.42887 Item Value Threshold Converged? Maximum Force 0.012335 0.000450 NO RMS Force 0.007234 0.000300 NO Maximum Displacement 0.131292 0.001800 NO RMS Displacement 0.105477 0.001200 NO Predicted change in Energy=-5.179498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.887914 -0.046440 0.000000 2 8 0 -2.398856 -1.360206 0.000000 3 8 0 -2.398856 1.267326 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.401841 0.000000 3 O 1.401841 2.627532 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.244529 2 8 0 0.000000 1.313766 -0.244529 3 8 0 0.000000 -1.313766 -0.244529 --------------------------------------------------------------------- Rotational constants (GHZ): 132.1404536 9.1531215 8.5601743 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2757878502 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\so2 minimisation.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 (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 2 Cut=1.00D-07 Err=2.16D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100125803203 A.U. after 12 cycles NFock= 11 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 -0.001421197 0.000000000 0.000000000 2 8 0.000710599 -0.002484712 0.000000000 3 8 0.000710599 0.002484712 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484712 RMS 0.001307130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002576507 RMS 0.002126027 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.35D-04 DEPred=-5.18D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.4270D+00 4.7068D-01 Trust test= 1.61D+00 RLast= 1.57D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.41694 R2 0.01937 0.41694 A1 0.04761 0.04761 0.08821 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07564 0.39757 0.44888 RFO step: Lambda=-3.03211369D-05 EMin= 7.56430324D-02 Quartic linear search produced a step of -0.01185. Iteration 1 RMS(Cart)= 0.00452799 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64910 0.00258 0.00023 0.00578 0.00601 2.65510 R2 2.64910 0.00258 0.00023 0.00578 0.00601 2.65510 A1 2.42887 0.00053 -0.00183 0.00100 -0.00083 2.42803 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.002126 0.000300 NO Maximum Displacement 0.005242 0.001800 NO RMS Displacement 0.004528 0.001200 NO Predicted change in Energy=-1.521297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889018 -0.046440 0.000000 2 8 0 -2.398304 -1.362980 0.000000 3 8 0 -2.398304 1.270101 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405019 0.000000 3 O 1.405019 2.633080 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245357 2 8 0 0.000000 1.316540 -0.245357 3 8 0 0.000000 -1.316540 -0.245357 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2499489 9.1145879 8.5227310 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2342616713 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\so2 minimisation.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 6 Cut=1.00D-07 Err=2.21D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136881687 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 0.000397861 0.000000000 0.000000000 2 8 -0.000198931 0.000669403 0.000000000 3 8 -0.000198931 -0.000669403 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669403 RMS 0.000354909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696727 RMS 0.000573495 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.11D-05 DEPred=-1.52D-05 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-03 DXNew= 1.4270D+00 2.5600D-02 Trust test= 7.28D-01 RLast= 8.53D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.47555 R2 0.07798 0.47555 A1 0.06110 0.06110 0.09124 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.07561 0.39757 0.56916 RFO step: Lambda= 0.00000000D+00 EMin= 7.56128299D-02 Quartic linear search produced a step of -0.21423. Iteration 1 RMS(Cart)= 0.00096145 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65510 -0.00070 -0.00129 -0.00002 -0.00131 2.65379 R2 2.65510 -0.00070 -0.00129 -0.00002 -0.00131 2.65379 A1 2.42803 -0.00013 0.00018 0.00020 0.00038 2.42841 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-8.819758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888692 -0.046440 0.000000 2 8 0 -2.398467 -1.362424 0.000000 3 8 0 -2.398467 1.269545 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404328 0.000000 3 O 1.404328 2.631969 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245113 2 8 0 0.000000 1.315985 -0.245113 3 8 0 0.000000 -1.315985 -0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5117792 9.1222859 8.5305651 Standard basis: VSTO-6G (5D, 7F) There are 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2430914926 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\so2 minimisation.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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= 8 J= 6 Cut=1.00D-07 Err=4.73D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768866 A.U. after 10 cycles NFock= 9 Conv=0.19D-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 0.000001783 0.000000000 0.000000000 2 8 -0.000000891 -0.000000537 0.000000000 3 8 -0.000000891 0.000000537 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002714 RMS 0.000001575 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.87D-07 DEPred=-8.82D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.89D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 A1 R1 0.47451 R2 0.07693 0.47451 A1 0.06240 0.06240 0.09178 ITU= 0 1 1 1 Eigenvalues --- 0.07542 0.39757 0.56780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00029 -0.00029 Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R2 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 A1 2.42841 0.00000 0.00000 0.00003 0.00003 2.42844 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-4.599958D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888692 -0.046440 0.000000 2 8 0 -2.398467 -1.362424 0.000000 3 8 0 -2.398467 1.269545 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404328 0.000000 3 O 1.404328 2.631969 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245113 2 8 0 0.000000 1.315985 -0.245113 3 8 0 0.000000 -1.315985 -0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5117792 9.1222859 8.5305651 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19678 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10697 0.30008 0.30763 Alpha virt. eigenvalues -- 0.31067 0.32312 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -1.19678 -1.12965 -0.74431 -0.56855 -0.55394 1 1 S 1S 0.63682 0.00000 -0.51944 0.00000 0.11761 2 1PX 0.00000 0.00000 0.00000 0.61598 0.00000 3 1PY 0.00000 0.49622 0.00000 0.00000 0.00000 4 1PZ -0.20235 0.00000 -0.06811 0.00000 0.55904 5 1D 0 -0.04933 0.00000 -0.00739 0.00000 -0.09116 6 1D+1 0.00000 0.00000 0.00000 -0.04435 0.00000 7 1D-1 0.00000 -0.07502 0.00000 0.00000 0.00000 8 1D+2 -0.11160 0.00000 -0.02021 0.00000 -0.07428 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.44939 0.58458 0.52152 0.00000 0.08589 11 1PX 0.00000 0.00000 0.00000 0.55615 0.00000 12 1PY -0.25182 -0.16148 0.27725 0.00000 0.23213 13 1PZ 0.06285 0.07909 -0.11702 0.00000 0.51831 14 3 O 1S 0.44939 -0.58458 0.52152 0.00000 0.08589 15 1PX 0.00000 0.00000 0.00000 0.55615 0.00000 16 1PY 0.25182 -0.16148 -0.27725 0.00000 -0.23213 17 1PZ 0.06285 -0.07909 -0.11702 0.00000 0.51831 6 7 8 9 10 (B2)--O (A2)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36034 -0.02178 1 1 S 1S 0.00000 0.00000 0.00000 0.51205 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.78695 3 1PY -0.36999 0.00000 0.07141 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.29420 0.00000 5 1D 0 0.00000 0.00000 0.00000 0.18710 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.07987 7 1D-1 0.05396 0.00000 0.20717 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.33059 0.00000 9 1D-2 0.00000 0.21125 0.00000 0.00000 0.00000 10 2 O 1S 0.33367 0.00000 0.00258 0.00914 0.00000 11 1PX 0.00000 0.69115 0.00000 0.00000 -0.43262 12 1PY 0.48697 0.00000 0.35939 0.36835 0.00000 13 1PZ -0.28570 0.00000 0.58892 -0.34309 0.00000 14 3 O 1S -0.33367 0.00000 -0.00258 0.00914 0.00000 15 1PX 0.00000 -0.69115 0.00000 0.00000 -0.43262 16 1PY 0.48697 0.00000 0.35939 -0.36835 0.00000 17 1PZ 0.28570 0.00000 -0.58892 -0.34309 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.00739 0.10697 0.30008 0.30763 0.31067 1 1 S 1S -0.15777 0.00000 -0.12914 0.00000 -0.08398 2 1PX 0.00000 0.00000 0.00000 -0.03569 0.00000 3 1PY 0.00000 0.75969 0.00000 0.00000 0.00000 4 1PZ 0.74313 0.00000 0.00818 0.00000 0.05497 5 1D 0 0.01345 0.00000 0.79653 0.00000 -0.56530 6 1D+1 0.00000 0.00000 0.00000 0.99582 0.00000 7 1D-1 0.00000 0.28406 0.00000 0.00000 0.00000 8 1D+2 -0.17078 0.00000 0.46963 0.00000 0.78906 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.09696 -0.19812 0.07819 0.00000 0.05562 11 1PX 0.00000 0.00000 0.00000 0.05947 0.00000 12 1PY -0.35153 0.25978 -0.16542 0.00000 -0.13861 13 1PZ -0.25255 -0.25368 0.17507 0.00000 0.03957 14 3 O 1S 0.09696 0.19812 0.07819 0.00000 0.05562 15 1PX 0.00000 0.00000 0.00000 0.05947 0.00000 16 1PY 0.35153 0.25978 0.16542 0.00000 0.13861 17 1PZ -0.25255 0.25368 0.17507 0.00000 0.03957 16 17 (A2)--V (B2)--V Eigenvalues -- 0.32312 0.34853 1 1 S 1S 0.00000 0.00000 2 1PX 0.00000 0.00000 3 1PY 0.00000 -0.18613 4 1PZ 0.00000 0.00000 5 1D 0 0.00000 0.00000 6 1D+1 0.00000 0.00000 7 1D-1 0.00000 0.93159 8 1D+2 0.00000 0.00000 9 1D-2 0.97743 0.00000 10 2 O 1S 0.00000 0.08758 11 1PX -0.14938 0.00000 12 1PY 0.00000 -0.20035 13 1PZ 0.00000 -0.03070 14 3 O 1S 0.00000 -0.08758 15 1PX 0.14938 0.00000 16 1PY 0.00000 -0.20035 17 1PZ 0.00000 0.03070 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.75887 3 1PY 0.00000 0.00000 0.77646 4 1PZ 0.24583 0.00000 0.00000 0.88932 5 1D 0 0.11502 0.00000 0.00000 0.02913 0.09161 6 1D+1 0.00000 -0.05463 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 -0.08479 0.00000 0.00000 8 1D+2 0.19994 0.00000 0.00000 0.15938 0.14856 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.06013 0.00000 0.33363 -0.15150 -0.06428 11 1PX 0.00000 0.68515 0.00000 0.00000 0.00000 12 1PY -0.17693 0.00000 -0.46929 0.54042 0.11626 13 1PZ -0.02782 0.00000 0.37401 0.36814 -0.22736 14 3 O 1S 0.06013 0.00000 -0.33363 -0.15150 -0.06428 15 1PX 0.00000 0.68515 0.00000 0.00000 0.00000 16 1PY 0.17693 0.00000 -0.46929 -0.54042 -0.11626 17 1PZ -0.02782 0.00000 -0.37401 0.36814 -0.22736 6 7 8 9 10 6 1D+1 0.00393 7 1D-1 0.00000 0.10292 8 1D+2 0.00000 0.00000 0.25534 9 1D-2 0.00000 0.00000 0.00000 0.08926 10 2 O 1S 0.00000 -0.05063 -0.12810 0.00000 1.86894 11 1PX -0.04933 0.00000 0.00000 0.29201 0.00000 12 1PY 0.00000 0.22570 0.25406 0.00000 0.24749 13 1PZ 0.00000 0.20132 -0.31314 0.00000 -0.07795 14 3 O 1S 0.00000 0.05063 -0.12810 0.00000 0.05663 15 1PX -0.04933 0.00000 0.00000 -0.29201 0.00000 16 1PY 0.00000 0.22570 -0.25406 0.00000 0.02857 17 1PZ 0.00000 -0.20132 -0.31314 0.00000 0.11234 11 12 13 14 15 11 1PX 1.57397 12 1PY 0.00000 1.44444 13 1PZ 0.00000 0.01084 1.67742 14 3 O 1S 0.00000 -0.02857 0.11234 1.86894 15 1PX -0.33677 0.00000 0.00000 0.00000 1.57397 16 1PY 0.00000 0.12506 0.22817 -0.24749 0.00000 17 1PZ 0.00000 -0.22817 -0.06140 -0.07795 0.00000 16 17 16 1PY 1.44444 17 1PZ -0.01084 1.67742 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.75887 3 1PY 0.00000 0.00000 0.77646 4 1PZ 0.00000 0.00000 0.00000 0.88932 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.09161 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 0.00393 7 1D-1 0.00000 0.10292 8 1D+2 0.00000 0.00000 0.25534 9 1D-2 0.00000 0.00000 0.00000 0.08926 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86894 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 1.57397 12 1PY 0.00000 1.44444 13 1PZ 0.00000 0.00000 1.67742 14 3 O 1S 0.00000 0.00000 0.00000 1.86894 15 1PX 0.00000 0.00000 0.00000 0.00000 1.57397 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 1.44444 17 1PZ 0.00000 1.67742 Gross orbital populations: 1 1 1 S 1S 1.90276 2 1PX 0.75887 3 1PY 0.77646 4 1PZ 0.88932 5 1D 0 0.09161 6 1D+1 0.00393 7 1D-1 0.10292 8 1D+2 0.25534 9 1D-2 0.08926 10 2 O 1S 1.86894 11 1PX 1.57397 12 1PY 1.44444 13 1PZ 1.67742 14 3 O 1S 1.86894 15 1PX 1.57397 16 1PY 1.44444 17 1PZ 1.67742 Condensed to atoms (all electrons): 1 2 3 1 S 4.870468 0.000000 0.000000 2 O 0.000000 6.564766 0.000000 3 O 0.000000 0.000000 6.564766 Mulliken charges: 1 1 S 1.129532 2 O -0.564766 3 O -0.564766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129532 2 O -0.564766 3 O -0.564766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9412 Tot= 1.9412 N-N= 5.424309149261D+01 E-N=-8.904530866195D+01 KE=-7.645325511520D+00 Symmetry A1 KE=-3.813694799597D+00 Symmetry A2 KE=-4.431929311109D-01 Symmetry B1 KE=-6.627186559449D-01 Symmetry B2 KE=-2.725719124867D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.196779 -0.852139 2 (B2)--O -1.129646 -0.830144 3 (A1)--O -0.744307 -0.538171 4 (B1)--O -0.568546 -0.331359 5 (A1)--O -0.553937 -0.325288 6 (B2)--O -0.547782 -0.313900 7 (A2)--O -0.448715 -0.221596 8 (B2)--O -0.447855 -0.218816 9 (A1)--O -0.360345 -0.191249 10 (B1)--V -0.021782 -0.065373 11 (A1)--V 0.007390 -0.031895 12 (B2)--V 0.106967 0.051021 13 (A1)--V 0.300079 0.010191 14 (B1)--V 0.307632 -0.064450 15 (A1)--V 0.310671 -0.036164 16 (A2)--V 0.323120 -0.041366 17 (B2)--V 0.348532 0.009851 Total kinetic energy from orbitals=-7.645325511520D+00 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|O2S1|SSS14|01-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|S,-2.8886923572,-0.04643963,0.|O,-2.398 4671914,-1.3624242034,0.|O,-2.3984671914,1.2695449434,0.||Version=EM64 W-G09RevD.01|State=1-A1|HF=-0.1001378|RMSD=1.857e-009|RMSF=7.706e-007| Dipole=-0.763717,0.,0.|PG=C02V [C2(S1),SGV(O2)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 01 18:23:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational 3\Real\Excercise 3\so2 minimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.8886923572,-0.04643963,0. O,0,-2.3984671914,-1.3624242034,0. O,0,-2.3984671914,1.2695449434,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4043 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1377 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 -2.888692 -0.046440 0.000000 2 8 0 -2.398467 -1.362424 0.000000 3 8 0 -2.398467 1.269545 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404328 0.000000 3 O 1.404328 2.631969 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.245113 2 8 0 0.000000 1.315985 -0.245113 3 8 0 0.000000 -1.315985 -0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 131.5117792 9.1222859 8.5305651 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.000000000000 0.463195653425 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 0.000000000000 2.486850438745 -0.463195653425 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 0.000000000000 -2.486850438745 -0.463195653425 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 8 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 7 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2430914926 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= 1.00D+00 NBF= 7 2 3 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 7 2 3 5 Initial guess from the checkpoint file: "H:\Computational 3\Real\Excercise 3\so2 minimisation.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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872442. 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) = -0.100137768866 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=1855126. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=6.61D-01 Max=3.27D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=1.54D-01 Max=1.05D+00 NDo= 9 LinEq1: Iter= 2 NonCon= 9 RMS=2.35D-02 Max=1.18D-01 NDo= 9 LinEq1: Iter= 3 NonCon= 9 RMS=4.32D-03 Max=1.82D-02 NDo= 9 LinEq1: Iter= 4 NonCon= 9 RMS=6.11D-04 Max=3.12D-03 NDo= 9 LinEq1: Iter= 5 NonCon= 9 RMS=6.48D-05 Max=2.94D-04 NDo= 9 LinEq1: Iter= 6 NonCon= 9 RMS=6.25D-06 Max=2.28D-05 NDo= 9 LinEq1: Iter= 7 NonCon= 9 RMS=1.40D-06 Max=4.89D-06 NDo= 9 LinEq1: Iter= 8 NonCon= 5 RMS=2.73D-07 Max=1.10D-06 NDo= 9 LinEq1: Iter= 9 NonCon= 2 RMS=4.03D-08 Max=1.53D-07 NDo= 9 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=1.42D-08 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 24.44 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 (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.19678 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36034 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10697 0.30008 0.30763 Alpha virt. eigenvalues -- 0.31067 0.32312 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--O Eigenvalues -- -1.19678 -1.12965 -0.74431 -0.56855 -0.55394 1 1 S 1S 0.63682 0.00000 -0.51944 0.00000 0.11761 2 1PX 0.00000 0.00000 0.00000 0.61598 0.00000 3 1PY 0.00000 0.49622 0.00000 0.00000 0.00000 4 1PZ -0.20235 0.00000 -0.06811 0.00000 0.55904 5 1D 0 -0.04933 0.00000 -0.00739 0.00000 -0.09116 6 1D+1 0.00000 0.00000 0.00000 -0.04435 0.00000 7 1D-1 0.00000 -0.07502 0.00000 0.00000 0.00000 8 1D+2 -0.11160 0.00000 -0.02021 0.00000 -0.07428 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.44939 0.58458 0.52152 0.00000 0.08589 11 1PX 0.00000 0.00000 0.00000 0.55615 0.00000 12 1PY -0.25182 -0.16148 0.27725 0.00000 0.23213 13 1PZ 0.06285 0.07909 -0.11702 0.00000 0.51831 14 3 O 1S 0.44939 -0.58458 0.52152 0.00000 0.08589 15 1PX 0.00000 0.00000 0.00000 0.55615 0.00000 16 1PY 0.25182 -0.16148 -0.27725 0.00000 -0.23213 17 1PZ 0.06285 -0.07909 -0.11702 0.00000 0.51831 6 7 8 9 10 (B2)--O (A2)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -0.54778 -0.44872 -0.44785 -0.36034 -0.02178 1 1 S 1S 0.00000 0.00000 0.00000 0.51205 0.00000 2 1PX 0.00000 0.00000 0.00000 0.00000 0.78695 3 1PY -0.36999 0.00000 0.07141 0.00000 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.29420 0.00000 5 1D 0 0.00000 0.00000 0.00000 0.18710 0.00000 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.07987 7 1D-1 0.05396 0.00000 0.20717 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.33059 0.00000 9 1D-2 0.00000 0.21125 0.00000 0.00000 0.00000 10 2 O 1S 0.33367 0.00000 0.00258 0.00914 0.00000 11 1PX 0.00000 0.69115 0.00000 0.00000 -0.43262 12 1PY 0.48697 0.00000 0.35939 0.36835 0.00000 13 1PZ -0.28570 0.00000 0.58892 -0.34309 0.00000 14 3 O 1S -0.33367 0.00000 -0.00258 0.00914 0.00000 15 1PX 0.00000 -0.69115 0.00000 0.00000 -0.43262 16 1PY 0.48697 0.00000 0.35939 -0.36835 0.00000 17 1PZ 0.28570 0.00000 -0.58892 -0.34309 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.00739 0.10697 0.30008 0.30763 0.31067 1 1 S 1S -0.15777 0.00000 -0.12914 0.00000 -0.08398 2 1PX 0.00000 0.00000 0.00000 -0.03569 0.00000 3 1PY 0.00000 0.75969 0.00000 0.00000 0.00000 4 1PZ 0.74313 0.00000 0.00818 0.00000 0.05497 5 1D 0 0.01345 0.00000 0.79653 0.00000 -0.56530 6 1D+1 0.00000 0.00000 0.00000 0.99582 0.00000 7 1D-1 0.00000 0.28406 0.00000 0.00000 0.00000 8 1D+2 -0.17078 0.00000 0.46963 0.00000 0.78906 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.09696 -0.19812 0.07819 0.00000 0.05562 11 1PX 0.00000 0.00000 0.00000 0.05947 0.00000 12 1PY -0.35153 0.25978 -0.16542 0.00000 -0.13861 13 1PZ -0.25255 -0.25368 0.17507 0.00000 0.03957 14 3 O 1S 0.09696 0.19812 0.07819 0.00000 0.05562 15 1PX 0.00000 0.00000 0.00000 0.05947 0.00000 16 1PY 0.35153 0.25978 0.16542 0.00000 0.13861 17 1PZ -0.25255 0.25368 0.17507 0.00000 0.03957 16 17 (A2)--V (B2)--V Eigenvalues -- 0.32312 0.34853 1 1 S 1S 0.00000 0.00000 2 1PX 0.00000 0.00000 3 1PY 0.00000 -0.18613 4 1PZ 0.00000 0.00000 5 1D 0 0.00000 0.00000 6 1D+1 0.00000 0.00000 7 1D-1 0.00000 0.93159 8 1D+2 0.00000 0.00000 9 1D-2 0.97743 0.00000 10 2 O 1S 0.00000 0.08758 11 1PX -0.14938 0.00000 12 1PY 0.00000 -0.20035 13 1PZ 0.00000 -0.03070 14 3 O 1S 0.00000 -0.08758 15 1PX 0.14938 0.00000 16 1PY 0.00000 -0.20035 17 1PZ 0.00000 0.03070 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.75887 3 1PY 0.00000 0.00000 0.77646 4 1PZ 0.24583 0.00000 0.00000 0.88932 5 1D 0 0.11502 0.00000 0.00000 0.02913 0.09161 6 1D+1 0.00000 -0.05463 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 -0.08479 0.00000 0.00000 8 1D+2 0.19994 0.00000 0.00000 0.15938 0.14856 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.06013 0.00000 0.33363 -0.15150 -0.06428 11 1PX 0.00000 0.68515 0.00000 0.00000 0.00000 12 1PY -0.17693 0.00000 -0.46929 0.54042 0.11626 13 1PZ -0.02782 0.00000 0.37401 0.36814 -0.22736 14 3 O 1S 0.06013 0.00000 -0.33363 -0.15150 -0.06428 15 1PX 0.00000 0.68515 0.00000 0.00000 0.00000 16 1PY 0.17693 0.00000 -0.46929 -0.54042 -0.11626 17 1PZ -0.02782 0.00000 -0.37401 0.36814 -0.22736 6 7 8 9 10 6 1D+1 0.00393 7 1D-1 0.00000 0.10292 8 1D+2 0.00000 0.00000 0.25534 9 1D-2 0.00000 0.00000 0.00000 0.08926 10 2 O 1S 0.00000 -0.05063 -0.12810 0.00000 1.86894 11 1PX -0.04933 0.00000 0.00000 0.29201 0.00000 12 1PY 0.00000 0.22570 0.25406 0.00000 0.24749 13 1PZ 0.00000 0.20132 -0.31314 0.00000 -0.07795 14 3 O 1S 0.00000 0.05063 -0.12810 0.00000 0.05663 15 1PX -0.04933 0.00000 0.00000 -0.29201 0.00000 16 1PY 0.00000 0.22570 -0.25406 0.00000 0.02857 17 1PZ 0.00000 -0.20132 -0.31314 0.00000 0.11234 11 12 13 14 15 11 1PX 1.57397 12 1PY 0.00000 1.44444 13 1PZ 0.00000 0.01084 1.67742 14 3 O 1S 0.00000 -0.02857 0.11234 1.86894 15 1PX -0.33677 0.00000 0.00000 0.00000 1.57397 16 1PY 0.00000 0.12506 0.22817 -0.24749 0.00000 17 1PZ 0.00000 -0.22817 -0.06140 -0.07795 0.00000 16 17 16 1PY 1.44444 17 1PZ -0.01084 1.67742 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90276 2 1PX 0.00000 0.75887 3 1PY 0.00000 0.00000 0.77646 4 1PZ 0.00000 0.00000 0.00000 0.88932 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.09161 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 0.00393 7 1D-1 0.00000 0.10292 8 1D+2 0.00000 0.00000 0.25534 9 1D-2 0.00000 0.00000 0.00000 0.08926 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86894 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 1.57397 12 1PY 0.00000 1.44444 13 1PZ 0.00000 0.00000 1.67742 14 3 O 1S 0.00000 0.00000 0.00000 1.86894 15 1PX 0.00000 0.00000 0.00000 0.00000 1.57397 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 1.44444 17 1PZ 0.00000 1.67742 Gross orbital populations: 1 1 1 S 1S 1.90276 2 1PX 0.75887 3 1PY 0.77646 4 1PZ 0.88932 5 1D 0 0.09161 6 1D+1 0.00393 7 1D-1 0.10292 8 1D+2 0.25534 9 1D-2 0.08926 10 2 O 1S 1.86894 11 1PX 1.57397 12 1PY 1.44444 13 1PZ 1.67742 14 3 O 1S 1.86894 15 1PX 1.57397 16 1PY 1.44444 17 1PZ 1.67742 Condensed to atoms (all electrons): 1 2 3 1 S 4.870468 0.000000 0.000000 2 O 0.000000 6.564766 0.000000 3 O 0.000000 0.000000 6.564766 Mulliken charges: 1 1 S 1.129532 2 O -0.564766 3 O -0.564766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129532 2 O -0.564766 3 O -0.564766 APT charges: 1 1 S 1.168245 2 O -0.584122 3 O -0.584122 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.168245 2 O -0.584122 3 O -0.584122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9412 Tot= 1.9412 N-N= 5.424309149261D+01 E-N=-8.904530866239D+01 KE=-7.645325511493D+00 Symmetry A1 KE=-3.813694799704D+00 Symmetry A2 KE=-4.431929310336D-01 Symmetry B1 KE=-6.627186559816D-01 Symmetry B2 KE=-2.725719124774D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -1.196779 -0.852139 2 (B2)--O -1.129646 -0.830144 3 (A1)--O -0.744307 -0.538171 4 (B1)--O -0.568546 -0.331359 5 (A1)--O -0.553937 -0.325288 6 (B2)--O -0.547782 -0.313900 7 (A2)--O -0.448715 -0.221596 8 (B2)--O -0.447855 -0.218816 9 (A1)--O -0.360345 -0.191249 10 (B1)--V -0.021782 -0.065373 11 (A1)--V 0.007390 -0.031895 12 (B2)--V 0.106967 0.051021 13 (A1)--V 0.300079 0.010191 14 (B1)--V 0.307632 -0.064450 15 (A1)--V 0.310671 -0.036164 16 (A2)--V 0.323120 -0.041366 17 (B2)--V 0.348532 0.009851 Total kinetic energy from orbitals=-7.645325511493D+00 Exact polarizability: 11.288 0.000 52.570 0.000 0.000 9.464 Approx polarizability: 8.350 0.000 60.487 0.000 0.000 8.524 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 --- -0.5976 -0.4977 -0.0184 -0.0013 0.0599 1.7836 Low frequencies --- 224.4496 992.7342 1284.2919 Diagonal vibrational polarizability: 0.0000000 3.3448269 39.2363826 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 A1 A1 B2 Frequencies -- 224.4496 992.7342 1284.2919 Red. masses -- 20.3584 16.5853 20.8734 Frc consts -- 0.6043 9.6303 20.2848 IR Inten -- 73.0175 8.4667 205.0067 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.52 0.00 0.00 0.19 0.00 0.55 0.00 2 8 0.00 -0.30 -0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 3 8 0.00 0.30 -0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 ------------------- - 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 -- 13.72304 197.83870 211.56174 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.31156 0.43780 0.40940 Rotational constants (GHZ): 131.51178 9.12229 8.53057 Zero-point vibrational energy 14962.1 (Joules/Mol) 3.57604 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.93 1428.32 1847.81 (Kelvin) Zero-point correction= 0.005699 (Hartree/Particle) Thermal correction to Energy= 0.009105 Thermal correction to Enthalpy= 0.010049 Thermal correction to Gibbs Free Energy= -0.018476 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= -0.118614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 60.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 19.602 Vibrational 3.936 2.345 2.048 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.315140D+09 8.498503 19.568527 Total V=0 0.131751D+12 11.119755 25.604182 Vib (Bot) 0.365385D-02 -2.437250 -5.611975 Vib (Bot) 1 0.879626D+00 -0.055702 -0.128259 Vib (V=0) 0.152757D+01 0.184002 0.423680 Vib (V=0) 1 0.151180D+01 0.179495 0.413302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.428959D+04 3.632416 8.363946 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001783 0.000000000 0.000000000 2 8 -0.000000891 -0.000000537 0.000000000 3 8 -0.000000891 0.000000537 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002714 RMS 0.000001575 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 0.54139 R2 0.00994 0.54139 A1 0.05948 0.05948 0.07091 ITU= 0 Eigenvalues --- 0.05661 0.53145 0.56563 Angle between quadratic step and forces= 13.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.45D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 R2 2.65379 0.00000 0.00000 0.00000 0.00000 2.65379 A1 2.42841 0.00000 0.00000 0.00005 0.00005 2.42846 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-6.156106D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4043 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4043 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.1377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|O2S1|SSS14|01-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-2.8886923572,-0.04643963,0.|O,-2.3984671914,-1.3 624242034,0.|O,-2.3984671914,1.2695449434,0.||Version=EM64W-G09RevD.01 |State=1-A1|HF=-0.1001378|RMSD=1.225e-010|RMSF=7.705e-007|ZeroPoint=0. 0056988|Thermal=0.0091046|Dipole=-0.763717,0.,0.|DipoleDeriv=1.1540946 ,0.,0.,0.,1.766604,0.,0.,0.,0.5840379,-0.5770468,0.3481997,0.,-0.04802 23,-0.883302,0.,0.,0.,-0.2920173,-0.5770468,-0.3481997,0.,0.0480223,-0 .883302,0.,0.,0.,-0.2920173|Polar=9.4636321,0.,52.5696668,0.,0.,11.288 0225|HyperPolar=6.9138351,0.,-86.4303837,0.,0.,0.,0.,4.868381,0.,0.|PG =C02V [C2(S1),SGV(O2)]|NImag=0||0.11108014,0.,0.93337168,0.,0.,0.00000 189,-0.05554022,0.17384743,0.,0.06015048,0.13986281,-0.46668577,0.,-0. 15685503,0.49130394,0.,0.,-0.00000096,0.,0.,0.00000038,-0.05554022,-0. 17384743,0.,-0.00461011,0.01699235,0.,0.06015048,-0.13986281,-0.466685 77,0.,-0.01699235,-0.02461824,0.,0.15685503,0.49130394,0.,0.,-0.000000 96,0.,0.,0.00000060,0.,0.,0.00000038||-0.00000178,0.,0.,0.00000089,0.0 0000054,0.,0.00000089,-0.00000054,0.|||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 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 Thu Feb 01 18:23:29 2018.