Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9668. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Desktop\EX 3\redo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.06552 -0.27958 -0.28936 O -1.76727 1.13227 -0.44911 O -1.81714 -1.38211 -1.15875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4518 estimate D2E/DX2 ! ! R2 R(1,3) 1.4259 estimate D2E/DX2 ! ! A1 A(2,1,3) 130.4717 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 -2.065516 -0.279576 -0.289361 2 8 0 -1.767266 1.132269 -0.449111 3 8 0 -1.817144 -1.382112 -1.158748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.451819 0.000000 3 O 1.425871 2.613079 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 0.301412 0.000000 2 8 0 1.306173 -0.332380 0.000000 3 8 0 -1.306173 -0.270445 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 87.0255600 9.2540316 8.3645690 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.569586825411 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 2.468308670583 -0.628106521269 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 -2.468308670583 -0.511067129552 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 53.9581295691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 11 Cut=1.00D-07 Err=7.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.977993814061E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9870 ********************************************************************** 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 -- -1.18692 -1.10369 -0.75375 -0.56025 -0.55704 Alpha occ. eigenvalues -- -0.54158 -0.44452 -0.44296 -0.36986 Alpha virt. eigenvalues -- -0.03447 0.00764 0.08224 0.26051 0.27311 Alpha virt. eigenvalues -- 0.27689 0.28295 0.31571 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18692 -1.10369 -0.75375 -0.56025 -0.55704 1 1 S 1S 0.62365 0.08059 0.53457 0.00000 0.01259 2 1PX -0.06855 0.47122 0.00714 0.00000 -0.38353 3 1PY -0.22743 -0.03802 0.07115 0.00000 0.08056 4 1PZ 0.00000 0.00000 0.00000 0.61354 0.00000 5 1D 0 -0.06640 -0.00660 0.00940 0.00000 -0.00191 6 1D+1 0.00000 0.00000 0.00000 -0.01356 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05144 0.00000 8 1D+2 0.08054 0.00466 -0.00886 0.00000 0.01863 9 1D-2 0.01016 -0.08326 -0.00136 0.00000 0.06865 10 2 O 1S 0.37251 0.64574 -0.52033 0.00000 0.33909 11 1PX -0.21983 -0.18307 -0.25437 0.00000 0.47409 12 1PY 0.07109 0.10839 0.13661 0.00000 -0.27703 13 1PZ 0.00000 0.00000 0.00000 0.52369 0.00000 14 3 O 1S 0.52133 -0.52864 -0.51735 0.00000 -0.31852 15 1PX 0.26877 -0.12019 0.26563 0.00000 0.41711 16 1PY 0.08645 -0.08284 0.12902 0.00000 0.38635 17 1PZ 0.00000 0.00000 0.00000 0.58864 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54158 -0.44452 -0.44296 -0.36986 -0.03447 1 1 S 1S 0.15269 0.00000 0.00826 0.49152 0.00000 2 1PX 0.05514 0.00000 0.08100 0.00034 0.00000 3 1PY 0.53669 0.00000 0.02675 0.33059 0.00000 4 1PZ 0.00000 0.02668 0.00000 0.00000 0.78796 5 1D 0 -0.01363 0.00000 0.00013 0.18193 0.00000 6 1D+1 0.00000 0.20438 0.00000 0.00000 0.00842 7 1D-1 0.00000 -0.00392 0.00000 0.00000 0.09615 8 1D+2 0.11861 0.00000 0.00765 -0.30744 0.00000 9 1D-2 -0.02570 0.00000 0.19922 0.00943 0.00000 10 2 O 1S 0.05149 0.00000 0.00602 0.02415 0.00000 11 1PX 0.22058 0.00000 0.44800 0.29683 0.00000 12 1PY 0.49550 0.00000 0.56215 -0.41746 0.00000 13 1PZ 0.00000 0.71931 0.00000 0.00000 -0.42878 14 3 O 1S 0.13452 0.00000 0.00241 0.02020 0.00000 15 1PX -0.35997 0.00000 0.39041 -0.31534 0.00000 16 1PY 0.47560 0.00000 -0.53266 -0.39824 0.00000 17 1PZ 0.00000 -0.66339 0.00000 0.00000 -0.43122 11 12 13 14 15 V V V V V Eigenvalues -- 0.00764 0.08224 0.26051 0.27311 0.27689 1 1 S 1S -0.18082 0.00467 0.12499 0.00000 -0.07260 2 1PX 0.02680 0.75430 -0.00368 0.00000 0.00001 3 1PY 0.72885 -0.02527 -0.01329 0.00000 0.07206 4 1PZ 0.00000 0.00000 0.00000 -0.04439 0.00000 5 1D 0 -0.19096 -0.00275 -0.12394 0.00000 0.95382 6 1D+1 0.00000 0.00000 0.00000 0.00770 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99399 0.00000 8 1D+2 0.07367 0.02209 0.91385 0.00000 0.20102 9 1D-2 0.00930 0.32976 -0.06365 0.00000 0.01550 10 2 O 1S 0.10247 -0.17608 -0.06589 0.00000 0.04592 11 1PX -0.39608 0.22781 0.14366 0.00000 -0.13189 12 1PY -0.16767 -0.28970 -0.19665 0.00000 0.03092 13 1PZ 0.00000 0.00000 0.00000 0.07021 0.00000 14 3 O 1S 0.11258 0.17780 -0.07019 0.00000 0.04662 15 1PX 0.39122 0.21309 -0.14228 0.00000 0.12574 16 1PY -0.17931 0.27802 -0.20206 0.00000 0.02601 17 1PZ 0.00000 0.00000 0.00000 0.07085 0.00000 16 17 V V Eigenvalues -- 0.28295 0.31571 1 1 S 1S 0.00000 0.00777 2 1PX 0.00000 -0.21636 3 1PY 0.00000 -0.00148 4 1PZ -0.00350 0.00000 5 1D 0 0.00000 -0.02388 6 1D+1 0.97873 0.00000 7 1D-1 -0.00854 0.00000 8 1D+2 0.00000 0.05449 9 1D-2 0.00000 0.91361 10 2 O 1S 0.00000 0.08548 11 1PX 0.00000 -0.21074 12 1PY 0.00000 0.01782 13 1PZ -0.13981 0.00000 14 3 O 1S 0.00000 -0.09876 15 1PX 0.00000 -0.22983 16 1PY 0.00000 -0.01675 17 1PZ 0.14984 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.89266 2 1PX 0.00693 0.76699 3 1PY 0.27763 -0.00168 0.92553 4 1PZ 0.00000 0.00000 0.00000 0.75427 5 1D 0 0.10081 0.00312 0.13739 0.00000 0.07566 6 1D+1 0.00000 0.00000 0.00000 -0.00573 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.06334 0.00000 8 1D+2 -0.17366 -0.00696 -0.11079 0.00000 -0.12609 9 1D-2 0.00424 -0.10310 0.00189 0.00000 0.00365 10 2 O 1S 0.06051 0.29664 -0.16639 0.00000 -0.06169 11 1PX -0.19716 -0.41258 0.61109 0.00000 0.12712 12 1PY -0.00456 0.45229 0.22015 0.00000 -0.17250 13 1PZ 0.00000 0.00000 0.00000 0.68098 0.00000 14 3 O 1S 0.06490 -0.31751 -0.16400 0.00000 -0.06708 15 1PX 0.19689 -0.44294 -0.58210 0.00000 -0.13552 16 1PY -0.01290 -0.41854 0.26627 0.00000 -0.16745 17 1PZ 0.00000 0.00000 0.00000 0.68690 0.00000 6 7 8 9 10 6 1D+1 0.08391 7 1D-1 -0.00021 0.00532 8 1D+2 0.00000 0.00000 0.23116 9 1D-2 0.00000 0.00000 -0.00541 0.10438 10 2 O 1S 0.00000 0.00000 0.08533 -0.05178 1.88948 11 1PX 0.00000 0.00000 -0.13828 0.26457 0.22847 12 1PY 0.00000 0.00000 0.38255 0.13563 -0.09946 13 1PZ 0.27982 -0.05952 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.09587 0.05072 0.04289 15 1PX 0.00000 0.00000 0.16748 0.25013 0.00386 16 1PY 0.00000 0.00000 0.37482 -0.17594 0.10850 17 1PZ -0.28713 -0.05537 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.41755 12 1PY 0.07133 1.69603 13 1PZ 0.00000 0.00000 1.58333 14 3 O 1S -0.00099 0.11380 0.00000 1.87772 15 1PX 0.19000 0.19912 0.00000 -0.24096 1.42532 16 1PY -0.21086 0.02047 0.00000 -0.09259 -0.04992 17 1PZ 0.00000 0.00000 -0.33785 0.00000 0.00000 16 17 16 1PY 1.69753 17 1PZ 0.00000 1.57316 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.89266 2 1PX 0.00000 0.76699 3 1PY 0.00000 0.00000 0.92553 4 1PZ 0.00000 0.00000 0.00000 0.75427 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.07566 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 0.08391 7 1D-1 0.00000 0.00532 8 1D+2 0.00000 0.00000 0.23116 9 1D-2 0.00000 0.00000 0.00000 0.10438 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.88948 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 1.41755 12 1PY 0.00000 1.69603 13 1PZ 0.00000 0.00000 1.58333 14 3 O 1S 0.00000 0.00000 0.00000 1.87772 15 1PX 0.00000 0.00000 0.00000 0.00000 1.42532 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 1.69753 17 1PZ 0.00000 1.57316 Gross orbital populations: 1 1 1 S 1S 1.89266 2 1PX 0.76699 3 1PY 0.92553 4 1PZ 0.75427 5 1D 0 0.07566 6 1D+1 0.08391 7 1D-1 0.00532 8 1D+2 0.23116 9 1D-2 0.10438 10 2 O 1S 1.88948 11 1PX 1.41755 12 1PY 1.69603 13 1PZ 1.58333 14 3 O 1S 1.87772 15 1PX 1.42532 16 1PY 1.69753 17 1PZ 1.57316 Condensed to atoms (all electrons): 1 2 3 1 S 4.839868 0.000000 0.000000 2 O 0.000000 6.586396 0.000000 3 O 0.000000 0.000000 6.573736 Mulliken charges: 1 1 S 1.160132 2 O -0.586396 3 O -0.573736 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.160132 2 O -0.586396 3 O -0.573736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0770 Y= 2.6121 Z= 0.0000 Tot= 2.6133 N-N= 5.395812956913D+01 E-N=-8.863975036089D+01 KE=-7.550955717785D+00 Symmetry A' KE=-6.471283852266D+00 Symmetry A" KE=-1.079671865519D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186916 -0.838349 2 O -1.103691 -0.805861 3 O -0.753752 -0.544787 4 O -0.560252 -0.323158 5 O -0.557038 -0.321825 6 O -0.541580 -0.316017 7 O -0.444524 -0.216678 8 O -0.442965 -0.212887 9 O -0.369858 -0.195915 10 V -0.034472 -0.074672 11 V 0.007644 -0.029410 12 V 0.082240 0.022939 13 V 0.260505 0.003134 14 V 0.273114 -0.062539 15 V 0.276895 -0.042930 16 V 0.282945 -0.045252 17 V 0.315707 0.018983 Total kinetic energy from orbitals=-7.550955717785D+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 0.011638575 0.026178925 -0.015579545 2 8 -0.008388128 -0.035223754 0.005942036 3 8 -0.003250447 0.009044829 0.009637508 ------------------------------------------------------------------- Cartesian Forces: Max 0.035223754 RMS 0.016980878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036630922 RMS 0.022779056 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 0.95132 R2 0.00000 1.07573 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.95132 1.07573 RFO step: Lambda=-1.71177372D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02125078 RMS(Int)= 0.00019708 Iteration 2 RMS(Cart)= 0.00024687 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.18D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74354 -0.03663 0.00000 -0.03844 -0.03844 2.70510 R2 2.69451 -0.01344 0.00000 -0.01247 -0.01247 2.68204 A1 2.27716 0.00586 0.00000 0.02327 0.02327 2.30043 Item Value Threshold Converged? Maximum Force 0.036631 0.000450 NO RMS Force 0.022779 0.000300 NO Maximum Displacement 0.019993 0.001800 NO RMS Displacement 0.021262 0.001200 NO Predicted change in Energy=-8.577518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.059172 -0.271766 -0.299941 2 8 0 -1.771004 1.122947 -0.444403 3 8 0 -1.819750 -1.380599 -1.152876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.431480 0.000000 3 O 1.419272 2.602317 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 0.290998 0.000000 2 8 0 1.301073 -0.305948 0.000000 3 8 0 -1.301073 -0.276049 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 93.3207960 9.3312226 8.4830005 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 54.1044453522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Desktop\EX 3\redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005536 Ang= -0.63 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=1.67D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.991553223285E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.007190552 0.013745595 -0.010410204 2 8 -0.004859090 -0.018480188 0.004064059 3 8 -0.002331462 0.004734593 0.006346144 ------------------------------------------------------------------- Cartesian Forces: Max 0.018480188 RMS 0.009420946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019393843 RMS 0.012636544 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= -1.36D-03 DEPred=-8.58D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 5.0454D-01 1.3989D-01 Trust test= 1.58D+00 RLast= 4.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.58131 R2 -0.15475 1.01286 A1 0.13652 0.04953 0.23054 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17194 0.59011 1.06265 RFO step: Lambda=-1.70844669D-04 EMin= 1.71938393D-01 Quartic linear search produced a step of 1.27717. Iteration 1 RMS(Cart)= 0.04037317 RMS(Int)= 0.00100006 Iteration 2 RMS(Cart)= 0.00114565 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70510 -0.01939 -0.04909 -0.00022 -0.04930 2.65580 R2 2.68204 -0.00791 -0.01593 -0.00180 -0.01772 2.66431 A1 2.30043 0.00636 0.02972 0.02748 0.05719 2.35762 Item Value Threshold Converged? Maximum Force 0.019394 0.000450 NO RMS Force 0.012637 0.000300 NO Maximum Displacement 0.044938 0.001800 NO RMS Displacement 0.040166 0.001200 NO Predicted change in Energy=-7.876511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.045713 -0.259323 -0.323721 2 8 0 -1.778287 1.116167 -0.431550 3 8 0 -1.825926 -1.386263 -1.141949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.405389 0.000000 3 O 1.409892 2.601748 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 0.268879 0.000000 2 8 0 1.300861 -0.262984 0.000000 3 8 0 -1.300861 -0.274774 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 109.2929212 9.3354210 8.6007729 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 54.2727146872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Desktop\EX 3\redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000000 0.000000 -0.007332 Ang= -0.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=3.13D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999666946365E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.001177693 -0.003361847 -0.003519227 2 8 -0.000171937 0.003317540 0.001427406 3 8 -0.001005756 0.000044307 0.002091821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519227 RMS 0.002199401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004921320 RMS 0.003456206 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.11D-04 DEPred=-7.88D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 5.0454D-01 2.3269D-01 Trust test= 1.03D+00 RLast= 7.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73727 R2 -0.14420 1.00331 A1 0.19752 0.07298 0.21801 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13577 0.75614 1.06669 RFO step: Lambda=-1.09094827D-04 EMin= 1.35766629D-01 Quartic linear search produced a step of 0.11454. Iteration 1 RMS(Cart)= 0.01842390 RMS(Int)= 0.00020145 Iteration 2 RMS(Cart)= 0.00020226 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65580 0.00310 -0.00565 0.00186 -0.00378 2.65202 R2 2.66431 -0.00141 -0.00203 -0.00188 -0.00391 2.66040 A1 2.35762 0.00492 0.00655 0.02059 0.02714 2.38476 Item Value Threshold Converged? Maximum Force 0.004921 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.020008 0.001800 NO RMS Displacement 0.018352 0.001200 NO Predicted change in Energy=-6.423838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.040139 -0.256459 -0.334309 2 8 0 -1.780979 1.119818 -0.424809 3 8 0 -1.828808 -1.392779 -1.138103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403386 0.000000 3 O 1.407824 2.612321 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 0.259652 0.000000 2 8 0 1.306146 -0.253645 0.000000 3 8 0 -1.306146 -0.265658 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 117.1990514 9.2600118 8.5819440 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 54.2705887793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Desktop\EX 3\redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000031 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.30D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100066546770 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.000454202 -0.003715737 -0.002139157 2 8 0.000176223 0.003630512 0.000809400 3 8 -0.000630425 0.000085225 0.001329757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715737 RMS 0.001961540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003540728 RMS 0.002753331 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.99D-05 DEPred=-6.42D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3045D-02 Trust test= 1.55D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.73725 R2 -0.10020 0.99164 A1 0.07231 0.11102 0.09470 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07047 0.71948 1.03365 RFO step: Lambda=-2.37166750D-05 EMin= 7.04670656D-02 Quartic linear search produced a step of 1.52607. Iteration 1 RMS(Cart)= 0.02945237 RMS(Int)= 0.00049702 Iteration 2 RMS(Cart)= 0.00048666 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65202 0.00354 -0.00578 0.00553 -0.00024 2.65177 R2 2.66040 -0.00092 -0.00596 0.00017 -0.00579 2.65461 A1 2.38476 0.00306 0.04142 0.00134 0.04276 2.42752 Item Value Threshold Converged? Maximum Force 0.003541 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.031501 0.001800 NO RMS Displacement 0.029279 0.001200 NO Predicted change in Energy=-6.041966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.031519 -0.252943 -0.350978 2 8 0 -1.785036 1.127056 -0.414091 3 8 0 -1.833372 -1.403533 -1.132151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.403259 0.000000 3 O 1.404760 2.630937 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 0.245350 0.000000 2 8 0 1.315467 -0.243201 0.000000 3 8 0 -1.315467 -0.247498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.2582161 9.1294453 8.5357552 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 54.2482088078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Desktop\EX 3\redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001380 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=3.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100136403714 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 -0.000104363 -0.001401523 -0.000237410 2 8 0.000178742 0.001128260 -0.000004550 3 8 -0.000074379 0.000273263 0.000241960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401523 RMS 0.000621397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141159 RMS 0.000696959 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.99D-05 DEPred=-6.04D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 5.0454D-01 1.2945D-01 Trust test= 1.16D+00 RLast= 4.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.59303 R2 -0.10423 0.98696 A1 0.04534 0.12010 0.08483 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06254 0.57742 1.02486 RFO step: Lambda=-1.78974472D-06 EMin= 6.25366655D-02 Quartic linear search produced a step of 0.06616. Iteration 1 RMS(Cart)= 0.00136562 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.71D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65177 0.00114 -0.00002 0.00177 0.00176 2.65353 R2 2.65461 -0.00037 -0.00038 0.00002 -0.00036 2.65425 A1 2.42752 0.00014 0.00283 -0.00145 0.00138 2.42890 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.001506 0.001800 YES RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-1.151534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.031291 -0.253187 -0.351528 2 8 0 -1.785105 1.127853 -0.413690 3 8 0 -1.833530 -1.404086 -1.132002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404188 0.000000 3 O 1.404570 2.632305 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 0.244961 0.000000 2 8 0 1.316153 -0.244412 0.000000 3 8 0 -1.316153 -0.245509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6751255 9.1199553 8.5292132 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 54.2419255657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Desktop\EX 3\redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000569 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=9.69D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137681358 A.U. after 11 cycles NFock= 10 Conv=0.46D-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 0.000005492 -0.000340207 -0.000121301 2 8 0.000026106 0.000106094 -0.000019634 3 8 -0.000031597 0.000234113 0.000140935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340207 RMS 0.000155805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274593 RMS 0.000172577 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.28D-06 DEPred=-1.15D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-03 DXNew= 5.0454D-01 6.7820D-03 Trust test= 1.11D+00 RLast= 2.26D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.54619 R2 0.02692 0.93535 A1 0.05950 0.14040 0.09214 ITU= 1 1 1 1 Eigenvalues --- 0.06322 0.54918 0.96128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.74335245D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11038 -0.11038 Iteration 1 RMS(Cart)= 0.00019987 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65353 0.00011 0.00019 0.00004 0.00024 2.65377 R2 2.65425 -0.00027 -0.00004 -0.00023 -0.00027 2.65399 A1 2.42890 -0.00004 0.00015 -0.00037 -0.00022 2.42868 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-5.455784D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4046 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 139.1657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.031291 -0.253187 -0.351528 2 8 0 -1.785105 1.127853 -0.413690 3 8 0 -1.833530 -1.404086 -1.132002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404188 0.000000 3 O 1.404570 2.632305 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 0.244961 0.000000 2 8 0 1.316153 -0.244412 0.000000 3 8 0 -1.316153 -0.245509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6751255 9.1199553 8.5292132 ********************************************************************** 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 -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10701 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32315 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 1 1 S 1S 0.63684 0.00152 -0.51944 0.00000 0.11756 2 1PX 0.00130 -0.49623 0.00012 0.00000 0.00145 3 1PY -0.20224 -0.00066 -0.06803 0.00000 0.55912 4 1PZ 0.00000 0.00000 0.00000 0.61599 0.00000 5 1D 0 -0.07198 -0.00014 -0.01380 0.00000 -0.01874 6 1D+1 0.00000 0.00000 0.00000 0.00021 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 8 1D+2 0.09856 0.00014 0.01651 0.00000 0.11602 9 1D-2 -0.00014 0.07496 -0.00001 0.00000 0.00004 10 2 O 1S 0.45077 -0.58350 0.52150 0.00000 0.08438 11 1PX -0.25227 0.16090 0.27735 0.00000 0.22993 12 1PY 0.06289 -0.07883 -0.11684 0.00000 0.52009 13 1PZ 0.00000 0.00000 0.00000 0.55661 0.00000 14 3 O 1S 0.44802 0.58566 0.52157 0.00000 0.08728 15 1PX 0.25137 0.16210 -0.27718 0.00000 -0.23397 16 1PY 0.06270 0.07924 -0.11702 0.00000 0.51663 17 1PZ 0.00000 0.00000 0.00000 0.55567 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 -0.02179 1 1 S 1S 0.00059 0.00000 0.00008 0.51205 0.00000 2 1PX -0.37002 0.00000 -0.07136 -0.00002 0.00000 3 1PY 0.00222 0.00000 0.00037 0.29407 0.00000 4 1PZ 0.00000 0.00039 0.00000 0.00000 0.78694 5 1D 0 -0.00009 0.00000 -0.00001 0.19278 0.00000 6 1D+1 0.00000 -0.21124 0.00000 0.00000 -0.00013 7 1D-1 0.00000 -0.00008 0.00000 0.00000 0.07980 8 1D+2 0.00047 0.00000 0.00017 -0.32739 0.00000 9 1D-2 0.05394 0.00000 -0.20716 -0.00021 0.00000 10 2 O 1S 0.33407 0.00000 -0.00252 0.00908 0.00000 11 1PX 0.48821 0.00000 -0.35873 0.36865 0.00000 12 1PY -0.28308 0.00000 -0.58883 -0.34279 0.00000 13 1PZ 0.00000 -0.69074 0.00000 0.00000 -0.43266 14 3 O 1S -0.33327 0.00000 0.00263 0.00914 0.00000 15 1PX 0.48593 0.00000 -0.35957 -0.36837 0.00000 16 1PY 0.28789 0.00000 0.58931 -0.34310 0.00000 17 1PZ 0.00000 0.69156 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00735 0.10701 0.30009 0.30765 0.31068 1 1 S 1S -0.15768 -0.00006 0.12920 0.00000 -0.08391 2 1PX -0.00041 0.75969 0.00007 0.00000 -0.00002 3 1PY 0.74317 0.00039 -0.00821 0.00000 0.05491 4 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 5 1D 0 -0.15451 0.00007 -0.00882 0.00000 0.96600 6 1D+1 0.00000 0.00000 0.00000 -0.00024 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 8 1D+2 0.07376 -0.00036 0.92457 0.00000 0.09541 9 1D-2 -0.00010 0.28391 0.00110 0.00000 -0.00032 10 2 O 1S 0.09695 -0.19816 -0.07827 0.00000 0.05559 11 1PX -0.35133 0.25987 0.16563 0.00000 -0.13850 12 1PY -0.25288 -0.25345 -0.17503 0.00000 0.03946 13 1PZ 0.00000 0.00000 0.00000 0.05942 0.00000 14 3 O 1S 0.09682 0.19812 -0.07818 0.00000 0.05556 15 1PX 0.35149 0.26005 -0.16559 0.00000 0.13857 16 1PY -0.25264 0.25368 -0.17496 0.00000 0.03950 17 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 16 17 V V Eigenvalues -- 0.32315 0.34853 1 1 S 1S 0.00000 -0.00012 2 1PX 0.00000 -0.18603 3 1PY 0.00000 0.00001 4 1PZ 0.00005 0.00000 5 1D 0 0.00000 0.00035 6 1D+1 0.97743 0.00000 7 1D-1 0.00024 0.00000 8 1D+2 0.00000 -0.00101 9 1D-2 0.00000 0.93164 10 2 O 1S 0.00000 0.08763 11 1PX 0.00000 -0.20041 12 1PY 0.00000 -0.03086 13 1PZ -0.14944 0.00000 14 3 O 1S 0.00000 -0.08742 15 1PX 0.00000 -0.20014 16 1PY 0.00000 0.03080 17 1PZ 0.14930 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90281 2 1PX -0.00010 0.77652 3 1PY 0.24570 0.00003 0.88924 4 1PZ 0.00000 0.00000 0.00000 0.75890 5 1D 0 0.11567 -0.00005 0.12342 0.00000 0.08577 6 1D+1 0.00000 0.00000 0.00000 0.00009 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05459 0.00000 8 1D+2 -0.19963 0.00010 -0.10493 0.00000 -0.14522 9 1D-2 -0.00011 -0.08475 -0.00004 0.00000 -0.00009 10 2 O 1S 0.06012 0.33378 -0.15134 0.00000 -0.07885 11 1PX -0.17685 -0.46973 0.53992 0.00000 0.16205 12 1PY -0.02794 0.37342 0.36885 0.00000 -0.15741 13 1PZ 0.00000 0.00000 0.00000 0.68521 0.00000 14 3 O 1S 0.06006 -0.33345 -0.15145 0.00000 -0.07876 15 1PX 0.17688 -0.46925 -0.54057 0.00000 -0.16192 16 1PY -0.02780 -0.37416 0.36810 0.00000 -0.15752 17 1PZ 0.00000 0.00000 0.00000 0.68511 0.00000 6 7 8 9 10 6 1D+1 0.08924 7 1D-1 0.00001 0.00393 8 1D+2 0.00000 0.00000 0.26127 9 1D-2 0.00000 0.00000 0.00012 0.10289 10 2 O 1S 0.00000 0.00000 0.11985 -0.05054 1.86888 11 1PX 0.00000 0.00000 -0.22822 0.22534 0.24756 12 1PY 0.00000 0.00000 0.35319 0.20177 -0.07779 13 1PZ 0.29205 -0.04922 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11965 0.05063 0.05665 15 1PX 0.00000 0.00000 0.22769 0.22577 0.02866 16 1PY 0.00000 0.00000 0.35351 -0.20106 0.11235 17 1PZ -0.29194 -0.04935 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44451 12 1PY 0.01058 1.67734 13 1PZ 0.00000 0.00000 1.57389 14 3 O 1S -0.02869 0.11225 0.00000 1.86907 15 1PX 0.12484 0.22833 0.00000 -0.24739 1.44431 16 1PY -0.22812 -0.06165 0.00000 -0.07795 -0.01090 17 1PZ 0.00000 0.00000 -0.33679 0.00000 0.00000 16 17 16 1PY 1.67740 17 1PZ 0.00000 1.57405 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90281 2 1PX 0.00000 0.77652 3 1PY 0.00000 0.00000 0.88924 4 1PZ 0.00000 0.00000 0.00000 0.75890 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08577 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 0.08924 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26127 9 1D-2 0.00000 0.00000 0.00000 0.10289 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86888 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 1.44451 12 1PY 0.00000 1.67734 13 1PZ 0.00000 0.00000 1.57389 14 3 O 1S 0.00000 0.00000 0.00000 1.86907 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44431 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 1.67740 17 1PZ 0.00000 1.57405 Gross orbital populations: 1 1 1 S 1S 1.90281 2 1PX 0.77652 3 1PY 0.88924 4 1PZ 0.75890 5 1D 0 0.08577 6 1D+1 0.08924 7 1D-1 0.00393 8 1D+2 0.26127 9 1D-2 0.10289 10 2 O 1S 1.86888 11 1PX 1.44451 12 1PY 1.67734 13 1PZ 1.57389 14 3 O 1S 1.86907 15 1PX 1.44431 16 1PY 1.67740 17 1PZ 1.57405 Condensed to atoms (all electrons): 1 2 3 1 S 4.870564 0.000000 0.000000 2 O 0.000000 6.564618 0.000000 3 O 0.000000 0.000000 6.564818 Mulliken charges: 1 1 S 1.129436 2 O -0.564618 3 O -0.564818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129436 2 O -0.564618 3 O -0.564818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9696 Z= 0.0000 Tot= 1.9696 N-N= 5.424192556574D+01 E-N=-8.904344668243D+01 KE=-7.645172643466D+00 Symmetry A' KE=-6.539300464472D+00 Symmetry A" KE=-1.105872178994D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196699 -0.852095 2 O -1.129632 -0.830137 3 O -0.744317 -0.538171 4 O -0.568520 -0.331343 5 O -0.553927 -0.325282 6 O -0.547784 -0.313906 7 O -0.448695 -0.221593 8 O -0.447838 -0.218819 9 O -0.360341 -0.191242 10 V -0.021791 -0.065378 11 V 0.007347 -0.031939 12 V 0.107006 0.051075 13 V 0.300092 0.010246 14 V 0.307647 -0.064457 15 V 0.310678 -0.036214 16 V 0.323148 -0.041368 17 V 0.348529 0.009791 Total kinetic energy from orbitals=-7.645172643466D+00 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RPM6|ZDO|O2S1|XLT15|09-Feb-2018|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|S,-2.0312908224,-0.2531867004,- 0.3515276607|O,-1.7851049476,1.1278532233,-0.4136899026|O,-1.83353023, -1.4040855229,-1.1320024368||Version=EM64W-G09RevD.01|State=1-A'|HF=-0 .1001377|RMSD=4.597e-009|RMSF=1.558e-004|Dipole=-0.3510894,-0.1815454, 0.6665371|PG=CS [SG(O2S1)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 00:00:47 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\EX 3\redo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.0312908224,-0.2531867004,-0.3515276607 O,0,-1.7851049476,1.1278532233,-0.4136899026 O,0,-1.83353023,-1.4040855229,-1.1320024368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4046 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 139.1657 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 -2.031291 -0.253187 -0.351528 2 8 0 -1.785105 1.127853 -0.413690 3 8 0 -1.833530 -1.404086 -1.132002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404188 0.000000 3 O 1.404570 2.632305 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 0.244961 0.000000 2 8 0 1.316153 -0.244412 0.000000 3 8 0 -1.316153 -0.245509 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6751255 9.1199553 8.5292132 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.462908304521 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 2.487167935966 -0.461871364978 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 -2.487167935966 -0.463945244063 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 54.2419255657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "H:\Desktop\EX 3\redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100137681358 A.U. after 2 cycles NFock= 1 Conv=0.52D-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=3.57D-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=1.53D-06 Max=6.85D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.27D-07 Max=1.52D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.15D-08 Max=2.81D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.32D-09 Max=2.65D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 Alpha occ. eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10701 0.30009 0.30765 Alpha virt. eigenvalues -- 0.31068 0.32315 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19670 -1.12963 -0.74432 -0.56852 -0.55393 1 1 S 1S 0.63684 0.00152 -0.51944 0.00000 0.11756 2 1PX 0.00130 -0.49623 0.00012 0.00000 0.00145 3 1PY -0.20224 -0.00066 -0.06803 0.00000 0.55912 4 1PZ 0.00000 0.00000 0.00000 0.61599 0.00000 5 1D 0 -0.07198 -0.00014 -0.01380 0.00000 -0.01874 6 1D+1 0.00000 0.00000 0.00000 0.00021 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 8 1D+2 0.09856 0.00014 0.01651 0.00000 0.11602 9 1D-2 -0.00014 0.07496 -0.00001 0.00000 0.00004 10 2 O 1S 0.45077 -0.58350 0.52150 0.00000 0.08438 11 1PX -0.25227 0.16090 0.27735 0.00000 0.22993 12 1PY 0.06289 -0.07883 -0.11684 0.00000 0.52009 13 1PZ 0.00000 0.00000 0.00000 0.55661 0.00000 14 3 O 1S 0.44802 0.58566 0.52157 0.00000 0.08728 15 1PX 0.25137 0.16210 -0.27718 0.00000 -0.23397 16 1PY 0.06270 0.07924 -0.11702 0.00000 0.51663 17 1PZ 0.00000 0.00000 0.00000 0.55567 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54778 -0.44870 -0.44784 -0.36034 -0.02179 1 1 S 1S 0.00059 0.00000 0.00008 0.51205 0.00000 2 1PX -0.37002 0.00000 -0.07136 -0.00002 0.00000 3 1PY 0.00222 0.00000 0.00037 0.29407 0.00000 4 1PZ 0.00000 0.00039 0.00000 0.00000 0.78694 5 1D 0 -0.00009 0.00000 -0.00001 0.19278 0.00000 6 1D+1 0.00000 -0.21124 0.00000 0.00000 -0.00013 7 1D-1 0.00000 -0.00008 0.00000 0.00000 0.07980 8 1D+2 0.00047 0.00000 0.00017 -0.32739 0.00000 9 1D-2 0.05394 0.00000 -0.20716 -0.00021 0.00000 10 2 O 1S 0.33407 0.00000 -0.00252 0.00908 0.00000 11 1PX 0.48821 0.00000 -0.35873 0.36865 0.00000 12 1PY -0.28308 0.00000 -0.58883 -0.34279 0.00000 13 1PZ 0.00000 -0.69074 0.00000 0.00000 -0.43266 14 3 O 1S -0.33327 0.00000 0.00263 0.00914 0.00000 15 1PX 0.48593 0.00000 -0.35957 -0.36837 0.00000 16 1PY 0.28789 0.00000 0.58931 -0.34310 0.00000 17 1PZ 0.00000 0.69156 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00735 0.10701 0.30009 0.30765 0.31068 1 1 S 1S -0.15768 -0.00006 0.12920 0.00000 -0.08391 2 1PX -0.00041 0.75969 0.00007 0.00000 -0.00002 3 1PY 0.74317 0.00039 -0.00821 0.00000 0.05491 4 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 5 1D 0 -0.15451 0.00007 -0.00882 0.00000 0.96600 6 1D+1 0.00000 0.00000 0.00000 -0.00024 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 8 1D+2 0.07376 -0.00036 0.92457 0.00000 0.09541 9 1D-2 -0.00010 0.28391 0.00110 0.00000 -0.00032 10 2 O 1S 0.09695 -0.19816 -0.07827 0.00000 0.05559 11 1PX -0.35133 0.25987 0.16563 0.00000 -0.13850 12 1PY -0.25288 -0.25345 -0.17503 0.00000 0.03946 13 1PZ 0.00000 0.00000 0.00000 0.05942 0.00000 14 3 O 1S 0.09682 0.19812 -0.07818 0.00000 0.05556 15 1PX 0.35149 0.26005 -0.16559 0.00000 0.13857 16 1PY -0.25264 0.25368 -0.17496 0.00000 0.03950 17 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 16 17 V V Eigenvalues -- 0.32315 0.34853 1 1 S 1S 0.00000 -0.00012 2 1PX 0.00000 -0.18603 3 1PY 0.00000 0.00001 4 1PZ 0.00005 0.00000 5 1D 0 0.00000 0.00035 6 1D+1 0.97743 0.00000 7 1D-1 0.00024 0.00000 8 1D+2 0.00000 -0.00101 9 1D-2 0.00000 0.93164 10 2 O 1S 0.00000 0.08763 11 1PX 0.00000 -0.20041 12 1PY 0.00000 -0.03086 13 1PZ -0.14944 0.00000 14 3 O 1S 0.00000 -0.08742 15 1PX 0.00000 -0.20014 16 1PY 0.00000 0.03080 17 1PZ 0.14930 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90281 2 1PX -0.00010 0.77652 3 1PY 0.24570 0.00003 0.88924 4 1PZ 0.00000 0.00000 0.00000 0.75890 5 1D 0 0.11567 -0.00005 0.12342 0.00000 0.08577 6 1D+1 0.00000 0.00000 0.00000 0.00009 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05459 0.00000 8 1D+2 -0.19963 0.00010 -0.10493 0.00000 -0.14522 9 1D-2 -0.00011 -0.08475 -0.00004 0.00000 -0.00009 10 2 O 1S 0.06012 0.33378 -0.15134 0.00000 -0.07885 11 1PX -0.17685 -0.46973 0.53992 0.00000 0.16205 12 1PY -0.02794 0.37342 0.36885 0.00000 -0.15741 13 1PZ 0.00000 0.00000 0.00000 0.68521 0.00000 14 3 O 1S 0.06006 -0.33345 -0.15145 0.00000 -0.07876 15 1PX 0.17688 -0.46925 -0.54057 0.00000 -0.16192 16 1PY -0.02780 -0.37416 0.36810 0.00000 -0.15752 17 1PZ 0.00000 0.00000 0.00000 0.68511 0.00000 6 7 8 9 10 6 1D+1 0.08924 7 1D-1 0.00001 0.00393 8 1D+2 0.00000 0.00000 0.26127 9 1D-2 0.00000 0.00000 0.00012 0.10289 10 2 O 1S 0.00000 0.00000 0.11985 -0.05054 1.86888 11 1PX 0.00000 0.00000 -0.22822 0.22534 0.24756 12 1PY 0.00000 0.00000 0.35319 0.20177 -0.07779 13 1PZ 0.29205 -0.04922 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11965 0.05063 0.05665 15 1PX 0.00000 0.00000 0.22769 0.22577 0.02866 16 1PY 0.00000 0.00000 0.35351 -0.20106 0.11235 17 1PZ -0.29194 -0.04935 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44451 12 1PY 0.01058 1.67734 13 1PZ 0.00000 0.00000 1.57389 14 3 O 1S -0.02869 0.11225 0.00000 1.86907 15 1PX 0.12484 0.22833 0.00000 -0.24739 1.44431 16 1PY -0.22812 -0.06165 0.00000 -0.07795 -0.01090 17 1PZ 0.00000 0.00000 -0.33679 0.00000 0.00000 16 17 16 1PY 1.67740 17 1PZ 0.00000 1.57405 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90281 2 1PX 0.00000 0.77652 3 1PY 0.00000 0.00000 0.88924 4 1PZ 0.00000 0.00000 0.00000 0.75890 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08577 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 0.08924 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26127 9 1D-2 0.00000 0.00000 0.00000 0.10289 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86888 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 1.44451 12 1PY 0.00000 1.67734 13 1PZ 0.00000 0.00000 1.57389 14 3 O 1S 0.00000 0.00000 0.00000 1.86907 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44431 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 1.67740 17 1PZ 0.00000 1.57405 Gross orbital populations: 1 1 1 S 1S 1.90281 2 1PX 0.77652 3 1PY 0.88924 4 1PZ 0.75890 5 1D 0 0.08577 6 1D+1 0.08924 7 1D-1 0.00393 8 1D+2 0.26127 9 1D-2 0.10289 10 2 O 1S 1.86888 11 1PX 1.44451 12 1PY 1.67734 13 1PZ 1.57389 14 3 O 1S 1.86907 15 1PX 1.44431 16 1PY 1.67740 17 1PZ 1.57405 Condensed to atoms (all electrons): 1 2 3 1 S 4.870564 0.000000 0.000000 2 O 0.000000 6.564618 0.000000 3 O 0.000000 0.000000 6.564818 Mulliken charges: 1 1 S 1.129436 2 O -0.564618 3 O -0.564818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129436 2 O -0.564618 3 O -0.564818 APT charges: 1 1 S 1.263820 2 O -0.631751 3 O -0.632068 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263820 2 O -0.631751 3 O -0.632068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= 1.9696 Z= 0.0000 Tot= 1.9696 N-N= 5.424192556574D+01 E-N=-8.904344668028D+01 KE=-7.645172643660D+00 Symmetry A' KE=-6.539300464148D+00 Symmetry A" KE=-1.105872179512D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196699 -0.852095 2 O -1.129632 -0.830137 3 O -0.744317 -0.538171 4 O -0.568520 -0.331343 5 O -0.553927 -0.325282 6 O -0.547784 -0.313906 7 O -0.448695 -0.221593 8 O -0.447838 -0.218819 9 O -0.360341 -0.191242 10 V -0.021791 -0.065378 11 V 0.007347 -0.031939 12 V 0.107006 0.051075 13 V 0.300093 0.010246 14 V 0.307647 -0.064457 15 V 0.310678 -0.036214 16 V 0.323148 -0.041368 17 V 0.348529 0.009791 Total kinetic energy from orbitals=-7.645172643660D+00 Exact polarizability: 44.181 0.019 10.188 0.000 0.000 7.694 Approx polarizability: 50.696 0.021 8.649 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 --- -10.8557 -0.0013 -0.0010 0.0017 7.3466 14.8548 Low frequencies --- 224.4283 992.5166 1284.1713 Diagonal vibrational polarizability: 3.4255167 34.1480494 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 -- 224.4270 992.5166 1284.1713 Red. masses -- 20.3597 16.5845 20.8740 Frc consts -- 0.6042 9.6256 20.2816 IR Inten -- 63.0970 15.9420 209.9117 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 -- 13.70601 197.88926 211.59527 X 1.00000 -0.00045 0.00000 Y 0.00045 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31940 0.43769 0.40934 Rotational constants (GHZ): 131.67513 9.11996 8.52921 Zero-point vibrational energy 14960.0 (Joules/Mol) 3.57552 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.90 1428.01 1847.63 (Kelvin) Zero-point correction= 0.005698 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 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 20.978 Vibrational 3.935 2.345 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630609D+09 8.799760 20.262197 Total V=0 0.263411D+12 11.420634 26.296981 Vib (Bot) 0.365727D-02 -2.436843 -5.611039 Vib (Bot) 1 0.879723D+00 -0.055654 -0.128149 Vib (V=0) 0.152767D+01 0.184031 0.423746 Vib (V=0) 1 0.151189D+01 0.179519 0.413357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857563D+04 3.933266 9.056680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005492 -0.000340208 -0.000121301 2 8 0.000026106 0.000106094 -0.000019634 3 8 -0.000031597 0.000234114 0.000140935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340208 RMS 0.000155806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274594 RMS 0.000172577 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 0.54162 R2 0.00992 0.54083 A1 0.05947 0.05941 0.07077 ITU= 0 Eigenvalues --- 0.05649 0.53130 0.56543 Angle between quadratic step and forces= 32.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038900 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.74D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65353 0.00011 0.00000 0.00026 0.00026 2.65379 R2 2.65425 -0.00027 0.00000 -0.00046 -0.00046 2.65379 A1 2.42890 -0.00004 0.00000 -0.00044 -0.00044 2.42846 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-8.759395D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4046 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 139.1657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RPM6|ZDO|O2S1|XLT15|09-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-2.0312908224,-0.2531867004,-0.3515276607|O,-1.78 51049476,1.1278532233,-0.4136899026|O,-1.83353023,-1.4040855229,-1.132 0024368||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001377|RMSD=5.174e -010|RMSF=1.558e-004|ZeroPoint=0.005698|Thermal=0.0091038|Dipole=-0.35 10894,-0.1815454,0.6665371|DipoleDeriv=0.888276,0.0509675,-0.1160754,0 .0507285,1.7739535,0.2022117,-0.1161527,0.2017181,1.1292296,-0.4465186 ,-0.1269837,0.0303268,-0.054082,-0.9536447,-0.0633615,0.0538891,0.0872 249,-0.4950899,-0.4417552,0.0760158,0.0857496,0.003353,-0.8203092,-0.1 388502,0.0622645,-0.2889433,-0.6341391|Polar=8.2178655,0.9096138,41.58 8009,-0.7891146,9.0760306,12.2569523|HyperPolar=0.923723,-2.0068363,-3 9.0746886,-58.9879732,1.4949976,-7.750872,61.3191572,-8.4576987,36.939 0382,25.6861715|PG=CS [SG(O2S1)]|NImag=0||0.02311621,0.02847186,0.8697 5469,-0.03848717,0.22228970,0.15137392,-0.01411183,-0.09055390,0.00000 163,0.01507474,-0.07589384,-0.50610942,-0.00682977,0.08415318,0.529111 72,0.00473987,0.02345219,-0.00215283,-0.00403984,-0.00279936,0.0073914 4,-0.00900447,0.06208201,0.03848564,-0.00096286,-0.00825938,-0.0007000 9,0.00996738,0.04742195,-0.36364513,-0.21545982,0.00640071,-0.02300241 ,-0.02065286,-0.05382261,0.38664750,0.03374741,-0.24574178,-0.14922131 ,0.00403815,0.00962916,-0.00523848,-0.03778560,0.23611255,0.15445985|| -0.00000549,0.00034021,0.00012130,-0.00002611,-0.00010609,0.00001963,0 .00003160,-0.00023411,-0.00014094|||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS 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 Fri Feb 09 00:00:51 2018.