Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14788. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\ch eletropic\reactant from IRC\sulphur dioxide from IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 -3.80294 0.23804 -0.21055 O -2.53029 0.15044 0.38222 O -4.98063 -0.52094 -0.29678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4067 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4037 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 138.7005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -3.802941 0.238037 -0.210545 2 8 0 -2.530293 0.150442 0.382224 3 8 0 -4.980628 -0.520935 -0.296781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.406656 0.000000 3 O 1.403717 2.629817 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 0.247774 0.000000 2 8 0 1.314902 -0.251940 0.000000 3 8 0 -1.314902 -0.243607 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.7034307 9.1372169 8.5315267 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.468224448924 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 2.484804304407 -0.476098274709 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 -2.484804304407 -0.460350623139 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 54.2392276105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 11 Cut=1.00D-07 Err=4.69D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100131600319 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855063. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 9 RMS=4.95D-02 Max=2.53D-01 NDo= 9 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=2.30D-02 Max=1.58D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 9 RMS=3.36D-03 Max=1.33D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 9 RMS=5.00D-04 Max=1.99D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 9 RMS=1.87D-04 Max=7.61D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 9 RMS=3.48D-05 Max=1.23D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 9 RMS=6.36D-06 Max=2.34D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 9 RMS=1.41D-06 Max=4.93D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 6 RMS=2.75D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=4.03D-08 Max=1.53D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=5.15D-09 Max=1.44D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.19686 -1.12891 -0.74458 -0.56841 -0.55358 Alpha occ. eigenvalues -- -0.54810 -0.44870 -0.44780 -0.36067 Alpha virt. eigenvalues -- -0.02217 0.00760 0.10595 0.29868 0.30641 Alpha virt. eigenvalues -- 0.30949 0.32163 0.34747 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19686 -1.12891 -0.74458 -0.56841 -0.55358 1 1 S 1S 0.63630 0.01150 -0.51989 0.00000 0.11889 2 1PX -0.00984 0.49544 -0.00090 0.00000 -0.01277 3 1PY -0.20392 -0.00500 -0.06864 0.00000 0.55763 4 1PZ 0.00000 0.00000 0.00000 0.61582 0.00000 5 1D 0 -0.07180 -0.00107 -0.01367 0.00000 -0.01867 6 1D+1 0.00000 0.00000 0.00000 -0.00158 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04478 0.00000 8 1D+2 0.09773 0.00103 0.01617 0.00000 0.11666 9 1D-2 0.00109 -0.07564 0.00011 0.00000 -0.00001 10 2 O 1S 0.43890 0.59288 0.52163 0.00000 0.09899 11 1PX -0.24820 -0.16569 0.27600 0.00000 0.25229 12 1PY 0.06293 0.08155 -0.11876 0.00000 0.50221 13 1PZ 0.00000 0.00000 0.00000 0.55258 0.00000 14 3 O 1S 0.45972 -0.57652 0.52108 0.00000 0.07385 15 1PX 0.25504 -0.15659 -0.27725 0.00000 -0.21729 16 1PY 0.06440 -0.07842 -0.11745 0.00000 0.53147 17 1PZ 0.00000 0.00000 0.00000 0.55984 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54810 -0.44870 -0.44780 -0.36067 -0.02217 1 1 S 1S -0.00508 0.00000 0.00061 0.51148 0.00000 2 1PX -0.37013 0.00000 0.07200 0.00014 0.00000 3 1PY -0.01942 0.00000 0.00286 0.29638 0.00000 4 1PZ 0.00000 0.00297 0.00000 0.00000 0.78705 5 1D 0 0.00074 0.00000 -0.00005 0.19223 0.00000 6 1D+1 0.00000 0.21111 0.00000 0.00000 0.00099 7 1D-1 0.00000 -0.00058 0.00000 0.00000 0.08078 8 1D+2 -0.00410 0.00000 0.00125 -0.32633 0.00000 9 1D-2 0.05471 0.00000 0.20698 0.00158 0.00000 10 2 O 1S 0.32993 0.00000 0.00300 0.00997 0.00000 11 1PX 0.47507 0.00000 0.36596 0.36454 0.00000 12 1PY -0.30865 0.00000 0.58871 -0.34730 0.00000 13 1PZ 0.00000 0.69430 0.00000 0.00000 -0.43229 14 3 O 1S -0.33686 0.00000 -0.00219 0.00947 0.00000 15 1PX 0.49481 0.00000 0.35952 -0.36664 0.00000 16 1PY 0.26734 0.00000 -0.58497 -0.34494 0.00000 17 1PZ 0.00000 -0.68802 0.00000 0.00000 -0.43260 11 12 13 14 15 V V V V V Eigenvalues -- 0.00760 0.10595 0.29868 0.30641 0.30949 1 1 S 1S -0.15909 0.00050 0.12894 0.00000 -0.08364 2 1PX 0.00315 0.75950 -0.00055 0.00000 0.00018 3 1PY 0.74251 -0.00299 -0.00829 0.00000 0.05580 4 1PZ 0.00000 0.00000 0.00000 -0.03616 0.00000 5 1D 0 -0.15640 -0.00049 -0.01245 0.00000 0.96578 6 1D+1 0.00000 0.00000 0.00000 0.00175 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99572 0.00000 8 1D+2 0.07380 0.00275 0.92457 0.00000 0.09860 9 1D-2 0.00075 0.28646 -0.00839 0.00000 0.00242 10 2 O 1S 0.09725 -0.19717 -0.07748 0.00000 0.05524 11 1PX -0.35447 0.25826 0.16399 0.00000 -0.13847 12 1PY -0.24799 -0.25632 -0.17620 0.00000 0.03955 13 1PZ 0.00000 0.00000 0.00000 0.06006 0.00000 14 3 O 1S 0.09823 0.19749 -0.07814 0.00000 0.05547 15 1PX 0.35327 0.25690 -0.16421 0.00000 0.13793 16 1PY -0.24980 0.25458 -0.17673 0.00000 0.03921 17 1PZ 0.00000 0.00000 0.00000 0.06015 0.00000 16 17 V V Eigenvalues -- 0.32163 0.34747 1 1 S 1S 0.00000 0.00091 2 1PX 0.00000 -0.18774 3 1PY 0.00000 -0.00006 4 1PZ -0.00038 0.00000 5 1D 0 0.00000 -0.00271 6 1D+1 0.97746 0.00000 7 1D-1 -0.00181 0.00000 8 1D+2 0.00000 0.00766 9 1D-2 0.00000 0.93076 10 2 O 1S 0.00000 0.08729 11 1PX 0.00000 -0.20049 12 1PY 0.00000 -0.02822 13 1PZ -0.14873 0.00000 14 3 O 1S 0.00000 -0.08889 15 1PX 0.00000 -0.20260 16 1PY 0.00000 0.02868 17 1PZ 0.14983 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90214 2 1PX 0.00076 0.77580 3 1PY 0.24772 -0.00019 0.89099 4 1PZ 0.00000 0.00000 0.00000 0.75848 5 1D 0 0.11501 0.00035 0.12427 0.00000 0.08529 6 1D+1 0.00000 0.00000 0.00000 -0.00070 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05516 0.00000 8 1D+2 -0.19847 -0.00079 -0.10526 0.00000 -0.14430 9 1D-2 0.00084 -0.08566 0.00028 0.00000 0.00067 10 2 O 1S 0.06020 0.33156 -0.15303 0.00000 -0.07792 11 1PX -0.17813 -0.46511 0.54608 0.00000 0.15985 12 1PY -0.02654 0.38011 0.35941 0.00000 -0.15876 13 1PZ 0.00000 0.00000 0.00000 0.68470 0.00000 14 3 O 1S 0.06065 -0.33409 -0.15219 0.00000 -0.07864 15 1PX 0.17794 -0.46875 -0.54122 0.00000 -0.16086 16 1PY -0.02765 -0.37458 0.36517 0.00000 -0.15787 17 1PZ 0.00000 0.00000 0.00000 0.68543 0.00000 6 7 8 9 10 6 1D+1 0.08914 7 1D-1 -0.00010 0.00401 8 1D+2 0.00000 0.00000 0.25986 9 1D-2 0.00000 0.00000 -0.00090 0.10312 10 2 O 1S 0.00000 0.00000 0.11776 -0.05125 1.86999 11 1PX 0.00000 0.00000 -0.22196 0.22921 0.24649 12 1PY 0.00000 0.00000 0.35647 0.19660 -0.07959 13 1PZ 0.29140 -0.05030 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11932 0.05060 0.05606 15 1PX 0.00000 0.00000 0.22600 0.22600 0.02728 16 1PY 0.00000 0.00000 0.35410 -0.20202 0.11225 17 1PZ -0.29227 -0.04934 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44278 12 1PY 0.01401 1.67878 13 1PZ 0.00000 0.00000 1.57479 14 3 O 1S -0.02702 0.11303 0.00000 1.86853 15 1PX 0.12858 0.22670 0.00000 -0.24786 1.44433 16 1PY -0.22826 -0.05715 0.00000 -0.07835 -0.01155 17 1PZ 0.00000 0.00000 -0.33668 0.00000 0.00000 16 17 16 1PY 1.67839 17 1PZ 0.00000 1.57357 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90214 2 1PX 0.00000 0.77580 3 1PY 0.00000 0.00000 0.89099 4 1PZ 0.00000 0.00000 0.00000 0.75848 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08529 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 0.08914 7 1D-1 0.00000 0.00401 8 1D+2 0.00000 0.00000 0.25986 9 1D-2 0.00000 0.00000 0.00000 0.10312 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86999 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 1.44278 12 1PY 0.00000 1.67878 13 1PZ 0.00000 0.00000 1.57479 14 3 O 1S 0.00000 0.00000 0.00000 1.86853 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44433 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 1.67839 17 1PZ 0.00000 1.57357 Gross orbital populations: 1 1 1 S 1S 1.90214 2 1PX 0.77580 3 1PY 0.89099 4 1PZ 0.75848 5 1D 0 0.08529 6 1D+1 0.08914 7 1D-1 0.00401 8 1D+2 0.25986 9 1D-2 0.10312 10 2 O 1S 1.86999 11 1PX 1.44278 12 1PY 1.67878 13 1PZ 1.57479 14 3 O 1S 1.86853 15 1PX 1.44433 16 1PY 1.67839 17 1PZ 1.57357 Condensed to atoms (all electrons): 1 2 3 1 S 4.868834 0.000000 0.000000 2 O 0.000000 6.566348 0.000000 3 O 0.000000 0.000000 6.564818 Mulliken charges: 1 1 S 1.131166 2 O -0.566348 3 O -0.564818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.131166 2 O -0.566348 3 O -0.564818 APT charges: 1 1 S 1.131166 2 O -0.566348 3 O -0.564818 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.131166 2 O -0.566348 3 O -0.564818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0093 Y= 1.9997 Z= 0.0000 Tot= 1.9997 N-N= 5.423922761051D+01 E-N=-8.904056470497D+01 KE=-7.642933723717D+00 Symmetry A' KE=-6.537712873089D+00 Symmetry A" KE=-1.105220850628D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196859 -0.851873 2 O -1.128908 -0.829392 3 O -0.744583 -0.538397 4 O -0.568411 -0.331169 5 O -0.553580 -0.324998 6 O -0.548097 -0.314140 7 O -0.448699 -0.221442 8 O -0.447802 -0.218599 9 O -0.360673 -0.191457 10 V -0.022166 -0.065662 11 V 0.007599 -0.031583 12 V 0.105948 0.049781 13 V 0.298677 0.009921 14 V 0.306405 -0.064348 15 V 0.309493 -0.036402 16 V 0.321633 -0.041489 17 V 0.347469 0.010496 Total kinetic energy from orbitals=-7.642933723717D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.569 -0.162 8.730 0.000 0.000 6.322 Calling FoFJK, ICntrl= 100147 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 0.002619802 0.000226125 0.000996559 2 8 -0.001693536 0.000238763 -0.000856059 3 8 -0.000926266 -0.000464888 -0.000140500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619802 RMS 0.001186000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001907812 RMS 0.001270653 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 -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.53734 R2 0.01008 0.54338 A1 0.05940 0.05983 0.07278 ITU= 0 Eigenvalues --- 0.05834 0.53002 0.56515 RFO step: Lambda=-1.23228209D-05 EMin= 5.83371160D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00516837 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65819 -0.00191 0.00000 -0.00441 -0.00441 2.65379 R2 2.65264 0.00104 0.00000 0.00116 0.00116 2.65380 A1 2.42078 0.00036 0.00000 0.00757 0.00757 2.42835 Item Value Threshold Converged? Maximum Force 0.001908 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.005202 0.001800 NO RMS Displacement 0.005164 0.001200 NO Predicted change in Energy=-6.161410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.801680 0.235284 -0.208490 2 8 0 -2.529954 0.152249 0.381375 3 8 0 -4.982228 -0.519989 -0.297986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404323 0.000000 3 O 1.404329 2.631936 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 0.245133 0.000000 2 8 0 1.315968 -0.245124 0.000000 3 8 0 -1.315968 -0.245142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4897545 9.1225188 8.5306760 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 54.2431724155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\reactant from IRC\sulphur dioxide from IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001484 Ang= -0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872434. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=6.32D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137768509 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 -0.000005503 -0.000002848 -0.000000787 2 8 0.000008506 0.000002009 0.000002534 3 8 -0.000003003 0.000000839 -0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008506 RMS 0.000003867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008649 RMS 0.000006732 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.17D-06 DEPred=-6.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-03 DXNew= 5.0454D-01 2.6503D-02 Trust test= 1.00D+00 RLast= 8.83D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.54054 R2 0.00942 0.54316 A1 0.06021 0.05919 0.07237 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05792 0.53239 0.56576 RFO step: Lambda= 0.00000000D+00 EMin= 5.79195949D-02 Quartic linear search produced a step of 0.00173. Iteration 1 RMS(Cart)= 0.00007391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00001 -0.00001 0.00001 0.00000 2.65379 R2 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 A1 2.42835 0.00001 0.00001 0.00009 0.00011 2.42845 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-4.098751D-10 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) 139.1341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.801680 0.235284 -0.208490 2 8 0 -2.529954 0.152249 0.381375 3 8 0 -4.982228 -0.519989 -0.297986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404323 0.000000 3 O 1.404329 2.631936 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 0.245133 0.000000 2 8 0 1.315968 -0.245124 0.000000 3 8 0 -1.315968 -0.245142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4897545 9.1225188 8.5306760 ********************************************************************** 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 -- -1.19679 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44786 -0.36035 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10696 0.30007 0.30763 Alpha virt. eigenvalues -- 0.31067 0.32311 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19679 -1.12965 -0.74431 -0.56855 -0.55394 1 1 S 1S 0.63681 0.00003 -0.51944 0.00000 0.11762 2 1PX 0.00002 -0.49622 0.00000 0.00000 0.00002 3 1PY -0.20237 -0.00001 -0.06812 0.00000 0.55903 4 1PZ 0.00000 0.00000 0.00000 0.61598 0.00000 5 1D 0 -0.07198 0.00000 -0.01381 0.00000 -0.01875 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04435 0.00000 8 1D+2 0.09851 0.00000 0.01650 0.00000 0.11610 9 1D-2 0.00000 0.07502 0.00000 0.00000 0.00000 10 2 O 1S 0.44941 -0.58456 0.52151 0.00000 0.08587 11 1PX -0.25183 0.16147 0.27725 0.00000 0.23212 12 1PY 0.06286 -0.07910 -0.11703 0.00000 0.51833 13 1PZ 0.00000 0.00000 0.00000 0.55616 0.00000 14 3 O 1S 0.44937 0.58460 0.52151 0.00000 0.08592 15 1PX 0.25181 0.16149 -0.27725 0.00000 -0.23219 16 1PY 0.06285 0.07910 -0.11704 0.00000 0.51828 17 1PZ 0.00000 0.00000 0.00000 0.55614 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54778 -0.44872 -0.44786 -0.36035 -0.02178 1 1 S 1S 0.00001 0.00000 0.00000 0.51205 0.00000 2 1PX -0.36999 0.00000 -0.07141 0.00000 0.00000 3 1PY 0.00004 0.00000 0.00001 0.29422 0.00000 4 1PZ 0.00000 0.00001 0.00000 0.00000 0.78695 5 1D 0 0.00000 0.00000 0.00000 0.19274 0.00000 6 1D+1 0.00000 -0.21125 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.07988 8 1D+2 0.00001 0.00000 0.00000 -0.32732 0.00000 9 1D-2 0.05397 0.00000 -0.20717 0.00000 0.00000 10 2 O 1S 0.33367 0.00000 -0.00258 0.00914 0.00000 11 1PX 0.48697 0.00000 -0.35941 0.36833 0.00000 12 1PY -0.28568 0.00000 -0.58889 -0.34311 0.00000 13 1PZ 0.00000 -0.69114 0.00000 0.00000 -0.43262 14 3 O 1S -0.33366 0.00000 0.00258 0.00914 0.00000 15 1PX 0.48694 0.00000 -0.35943 -0.36832 0.00000 16 1PY 0.28576 0.00000 0.58890 -0.34312 0.00000 17 1PZ 0.00000 0.69116 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00739 0.10696 0.30007 0.30763 0.31067 1 1 S 1S -0.15778 0.00000 0.12913 0.00000 -0.08399 2 1PX -0.00001 0.75969 0.00000 0.00000 0.00000 3 1PY 0.74313 0.00001 -0.00818 0.00000 0.05498 4 1PZ 0.00000 0.00000 0.00000 -0.03569 0.00000 5 1D 0 -0.15463 0.00000 -0.00843 0.00000 0.96599 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99582 0.00000 8 1D+2 0.07374 -0.00001 0.92463 0.00000 0.09501 9 1D-2 0.00000 0.28408 0.00002 0.00000 -0.00001 10 2 O 1S 0.09697 -0.19812 -0.07819 0.00000 0.05563 11 1PX -0.35155 0.25976 0.16540 0.00000 -0.13862 12 1PY -0.25252 -0.25370 -0.17508 0.00000 0.03958 13 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 14 3 O 1S 0.09697 0.19812 -0.07818 0.00000 0.05563 15 1PX 0.35155 0.25976 -0.16540 0.00000 0.13862 16 1PY -0.25252 0.25370 -0.17508 0.00000 0.03958 17 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 16 17 V V Eigenvalues -- 0.32311 0.34853 1 1 S 1S 0.00000 0.00000 2 1PX 0.00000 -0.18614 3 1PY 0.00000 0.00000 4 1PZ 0.00000 0.00000 5 1D 0 0.00000 0.00001 6 1D+1 0.97743 0.00000 7 1D-1 0.00000 0.00000 8 1D+2 0.00000 -0.00002 9 1D-2 0.00000 0.93158 10 2 O 1S 0.00000 0.08759 11 1PX 0.00000 -0.20036 12 1PY 0.00000 -0.03068 13 1PZ -0.14938 0.00000 14 3 O 1S 0.00000 -0.08759 15 1PX 0.00000 -0.20035 16 1PY 0.00000 0.03068 17 1PZ 0.14938 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90275 2 1PX 0.00000 0.77645 3 1PY 0.24585 0.00000 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.11564 0.00000 0.12347 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05464 0.00000 8 1D+2 -0.19957 0.00000 -0.10492 0.00000 -0.14517 9 1D-2 0.00000 -0.08480 0.00000 0.00000 0.00000 10 2 O 1S 0.06013 0.33363 -0.15151 0.00000 -0.07880 11 1PX -0.17694 -0.46927 0.54044 0.00000 0.16188 12 1PY -0.02782 0.37403 0.36810 0.00000 -0.15752 13 1PZ 0.00000 0.00000 0.00000 0.68515 0.00000 14 3 O 1S 0.06013 -0.33362 -0.15151 0.00000 -0.07880 15 1PX 0.17694 -0.46926 -0.54045 0.00000 -0.16187 16 1PY -0.02782 -0.37405 0.36809 0.00000 -0.15752 17 1PZ 0.00000 0.00000 0.00000 0.68515 0.00000 6 7 8 9 10 6 1D+1 0.08926 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 0.00000 0.10292 10 2 O 1S 0.00000 0.00000 0.11972 -0.05063 1.86893 11 1PX 0.00000 0.00000 -0.22769 0.22571 0.24749 12 1PY 0.00000 0.00000 0.35348 0.20131 -0.07796 13 1PZ 0.29202 -0.04933 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11971 0.05063 0.05663 15 1PX 0.00000 0.00000 0.22768 0.22572 0.02856 16 1PY 0.00000 0.00000 0.35349 -0.20130 0.11234 17 1PZ -0.29201 -0.04933 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44444 12 1PY 0.01085 1.67742 13 1PZ 0.00000 0.00000 1.57397 14 3 O 1S -0.02856 0.11234 0.00000 1.86894 15 1PX 0.12509 0.22817 0.00000 -0.24749 1.44444 16 1PY -0.22816 -0.06136 0.00000 -0.07796 -0.01085 17 1PZ 0.00000 0.00000 -0.33677 0.00000 0.00000 16 17 16 1PY 1.67742 17 1PZ 0.00000 1.57398 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90275 2 1PX 0.00000 0.77645 3 1PY 0.00000 0.00000 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08926 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 0.00000 0.10292 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86893 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 1.44444 12 1PY 0.00000 1.67742 13 1PZ 0.00000 0.00000 1.57397 14 3 O 1S 0.00000 0.00000 0.00000 1.86894 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44444 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67742 17 1PZ 0.00000 1.57398 Gross orbital populations: 1 1 1 S 1S 1.90275 2 1PX 0.77645 3 1PY 0.88934 4 1PZ 0.75886 5 1D 0 0.08575 6 1D+1 0.08926 7 1D-1 0.00393 8 1D+2 0.26119 9 1D-2 0.10292 10 2 O 1S 1.86893 11 1PX 1.44444 12 1PY 1.67742 13 1PZ 1.57397 14 3 O 1S 1.86894 15 1PX 1.44444 16 1PY 1.67742 17 1PZ 1.57398 Condensed to atoms (all electrons): 1 2 3 1 S 4.870455 0.000000 0.000000 2 O 0.000000 6.564771 0.000000 3 O 0.000000 0.000000 6.564774 Mulliken charges: 1 1 S 1.129545 2 O -0.564771 3 O -0.564774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129545 2 O -0.564771 3 O -0.564774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424317241549D+01 E-N=-8.904544233443D+01 KE=-7.645330196692D+00 Symmetry A' KE=-6.539417637673D+00 Symmetry A" KE=-1.105912559019D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196785 -0.852142 2 O -1.129645 -0.830142 3 O -0.744307 -0.538172 4 O -0.568548 -0.331360 5 O -0.553936 -0.325288 6 O -0.547783 -0.313900 7 O -0.448717 -0.221596 8 O -0.447856 -0.218815 9 O -0.360346 -0.191250 10 V -0.021783 -0.065373 11 V 0.007394 -0.031890 12 V 0.106961 0.051013 13 V 0.300074 0.010185 14 V 0.307627 -0.064450 15 V 0.310666 -0.036161 16 V 0.323113 -0.041366 17 V 0.348529 0.009857 Total kinetic energy from orbitals=-7.645330196692D+00 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|O2S1|VL915|21-Feb-2018|0| |# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint||Title Card Required||0,1|S,-3.8016799059,0.2352841742,-0. 2084903924|O,-2.5299538437,0.1522486125,0.3813748732|O,-4.9822282504,- 0.5199887867,-0.2979864808||Version=EM64W-G09RevD.01|State=1-A'|HF=-0. 1001378|RMSD=2.776e-009|RMSF=3.867e-006|Dipole=-0.072115,0.6631128,-0. 3957951|PG=CS [SG(O2S1)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:31:39 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\reactant from IRC\sulphur dioxide from IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-3.8016799059,0.2352841742,-0.2084903924 O,0,-2.5299538437,0.1522486125,0.3813748732 O,0,-4.9822282504,-0.5199887867,-0.2979864808 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) 139.1341 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.801680 0.235284 -0.208490 2 8 0 -2.529954 0.152249 0.381375 3 8 0 -4.982228 -0.519989 -0.297986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.404323 0.000000 3 O 1.404329 2.631936 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 0.245133 0.000000 2 8 0 1.315968 -0.245124 0.000000 3 8 0 -1.315968 -0.245142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4897545 9.1225188 8.5306760 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 0.000000000000 0.463234444692 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 2.486818693706 -0.463217026699 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 -2.486818693706 -0.463251862685 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 54.2431724155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\cheletropic\reactant from IRC\sulphur dioxide from IRC.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) = -0.100137768509 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.58D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.25D-06 Max=2.28D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=4.89D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 7 RMS=2.73D-07 Max=1.10D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 6 RMS=4.03D-08 Max=1.53D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=5.72D-09 Max=2.16D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19679 -1.12965 -0.74431 -0.56855 -0.55394 Alpha occ. eigenvalues -- -0.54778 -0.44872 -0.44786 -0.36035 Alpha virt. eigenvalues -- -0.02178 0.00739 0.10696 0.30007 0.30763 Alpha virt. eigenvalues -- 0.31067 0.32311 0.34853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19679 -1.12965 -0.74431 -0.56855 -0.55394 1 1 S 1S 0.63681 0.00003 -0.51944 0.00000 0.11762 2 1PX 0.00002 -0.49622 0.00000 0.00000 0.00002 3 1PY -0.20237 -0.00001 -0.06812 0.00000 0.55903 4 1PZ 0.00000 0.00000 0.00000 0.61598 0.00000 5 1D 0 -0.07198 0.00000 -0.01381 0.00000 -0.01875 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.04435 0.00000 8 1D+2 0.09851 0.00000 0.01650 0.00000 0.11610 9 1D-2 0.00000 0.07502 0.00000 0.00000 0.00000 10 2 O 1S 0.44941 -0.58456 0.52151 0.00000 0.08587 11 1PX -0.25183 0.16147 0.27725 0.00000 0.23212 12 1PY 0.06286 -0.07910 -0.11703 0.00000 0.51833 13 1PZ 0.00000 0.00000 0.00000 0.55616 0.00000 14 3 O 1S 0.44937 0.58460 0.52151 0.00000 0.08592 15 1PX 0.25181 0.16149 -0.27725 0.00000 -0.23219 16 1PY 0.06285 0.07910 -0.11704 0.00000 0.51828 17 1PZ 0.00000 0.00000 0.00000 0.55614 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54778 -0.44872 -0.44786 -0.36035 -0.02178 1 1 S 1S 0.00001 0.00000 0.00000 0.51205 0.00000 2 1PX -0.36999 0.00000 -0.07141 0.00000 0.00000 3 1PY 0.00004 0.00000 0.00001 0.29422 0.00000 4 1PZ 0.00000 0.00001 0.00000 0.00000 0.78695 5 1D 0 0.00000 0.00000 0.00000 0.19274 0.00000 6 1D+1 0.00000 -0.21125 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.07988 8 1D+2 0.00001 0.00000 0.00000 -0.32732 0.00000 9 1D-2 0.05397 0.00000 -0.20717 0.00000 0.00000 10 2 O 1S 0.33367 0.00000 -0.00258 0.00914 0.00000 11 1PX 0.48697 0.00000 -0.35941 0.36833 0.00000 12 1PY -0.28568 0.00000 -0.58889 -0.34311 0.00000 13 1PZ 0.00000 -0.69114 0.00000 0.00000 -0.43262 14 3 O 1S -0.33366 0.00000 0.00258 0.00914 0.00000 15 1PX 0.48694 0.00000 -0.35943 -0.36832 0.00000 16 1PY 0.28576 0.00000 0.58890 -0.34312 0.00000 17 1PZ 0.00000 0.69116 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00739 0.10696 0.30007 0.30763 0.31067 1 1 S 1S -0.15778 0.00000 0.12913 0.00000 -0.08399 2 1PX -0.00001 0.75969 0.00000 0.00000 0.00000 3 1PY 0.74313 0.00001 -0.00818 0.00000 0.05498 4 1PZ 0.00000 0.00000 0.00000 -0.03569 0.00000 5 1D 0 -0.15463 0.00000 -0.00843 0.00000 0.96599 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.99582 0.00000 8 1D+2 0.07374 -0.00001 0.92463 0.00000 0.09501 9 1D-2 0.00000 0.28408 0.00002 0.00000 -0.00001 10 2 O 1S 0.09697 -0.19812 -0.07819 0.00000 0.05563 11 1PX -0.35155 0.25976 0.16540 0.00000 -0.13862 12 1PY -0.25252 -0.25370 -0.17508 0.00000 0.03958 13 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 14 3 O 1S 0.09697 0.19812 -0.07818 0.00000 0.05563 15 1PX 0.35155 0.25976 -0.16540 0.00000 0.13862 16 1PY -0.25252 0.25370 -0.17508 0.00000 0.03958 17 1PZ 0.00000 0.00000 0.00000 0.05947 0.00000 16 17 V V Eigenvalues -- 0.32311 0.34853 1 1 S 1S 0.00000 0.00000 2 1PX 0.00000 -0.18614 3 1PY 0.00000 0.00000 4 1PZ 0.00000 0.00000 5 1D 0 0.00000 0.00001 6 1D+1 0.97743 0.00000 7 1D-1 0.00000 0.00000 8 1D+2 0.00000 -0.00002 9 1D-2 0.00000 0.93158 10 2 O 1S 0.00000 0.08759 11 1PX 0.00000 -0.20036 12 1PY 0.00000 -0.03068 13 1PZ -0.14938 0.00000 14 3 O 1S 0.00000 -0.08759 15 1PX 0.00000 -0.20035 16 1PY 0.00000 0.03068 17 1PZ 0.14938 0.00000 Density Matrix: 1 2 3 4 5 1 1 S 1S 1.90275 2 1PX 0.00000 0.77645 3 1PY 0.24585 0.00000 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.11564 0.00000 0.12347 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 -0.05464 0.00000 8 1D+2 -0.19957 0.00000 -0.10492 0.00000 -0.14517 9 1D-2 0.00000 -0.08480 0.00000 0.00000 0.00000 10 2 O 1S 0.06013 0.33363 -0.15151 0.00000 -0.07880 11 1PX -0.17694 -0.46927 0.54044 0.00000 0.16188 12 1PY -0.02782 0.37403 0.36810 0.00000 -0.15752 13 1PZ 0.00000 0.00000 0.00000 0.68515 0.00000 14 3 O 1S 0.06013 -0.33362 -0.15151 0.00000 -0.07880 15 1PX 0.17694 -0.46926 -0.54045 0.00000 -0.16187 16 1PY -0.02782 -0.37405 0.36809 0.00000 -0.15752 17 1PZ 0.00000 0.00000 0.00000 0.68515 0.00000 6 7 8 9 10 6 1D+1 0.08926 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 0.00000 0.10292 10 2 O 1S 0.00000 0.00000 0.11972 -0.05063 1.86893 11 1PX 0.00000 0.00000 -0.22769 0.22571 0.24749 12 1PY 0.00000 0.00000 0.35348 0.20131 -0.07796 13 1PZ 0.29202 -0.04933 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.11971 0.05063 0.05663 15 1PX 0.00000 0.00000 0.22768 0.22572 0.02856 16 1PY 0.00000 0.00000 0.35349 -0.20130 0.11234 17 1PZ -0.29201 -0.04933 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PX 1.44444 12 1PY 0.01085 1.67742 13 1PZ 0.00000 0.00000 1.57397 14 3 O 1S -0.02856 0.11234 0.00000 1.86894 15 1PX 0.12509 0.22817 0.00000 -0.24749 1.44444 16 1PY -0.22816 -0.06136 0.00000 -0.07796 -0.01085 17 1PZ 0.00000 0.00000 -0.33677 0.00000 0.00000 16 17 16 1PY 1.67742 17 1PZ 0.00000 1.57398 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 1.90275 2 1PX 0.00000 0.77645 3 1PY 0.00000 0.00000 0.88934 4 1PZ 0.00000 0.00000 0.00000 0.75886 5 1D 0 0.00000 0.00000 0.00000 0.00000 0.08575 6 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1D+1 0.08926 7 1D-1 0.00000 0.00393 8 1D+2 0.00000 0.00000 0.26119 9 1D-2 0.00000 0.00000 0.00000 0.10292 10 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.86893 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 1.44444 12 1PY 0.00000 1.67742 13 1PZ 0.00000 0.00000 1.57397 14 3 O 1S 0.00000 0.00000 0.00000 1.86894 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44444 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67742 17 1PZ 0.00000 1.57398 Gross orbital populations: 1 1 1 S 1S 1.90275 2 1PX 0.77645 3 1PY 0.88934 4 1PZ 0.75886 5 1D 0 0.08575 6 1D+1 0.08926 7 1D-1 0.00393 8 1D+2 0.26119 9 1D-2 0.10292 10 2 O 1S 1.86893 11 1PX 1.44444 12 1PY 1.67742 13 1PZ 1.57397 14 3 O 1S 1.86894 15 1PX 1.44444 16 1PY 1.67742 17 1PZ 1.57398 Condensed to atoms (all electrons): 1 2 3 1 S 4.870455 0.000000 0.000000 2 O 0.000000 6.564771 0.000000 3 O 0.000000 0.000000 6.564774 Mulliken charges: 1 1 S 1.129545 2 O -0.564771 3 O -0.564774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.129545 2 O -0.564771 3 O -0.564774 APT charges: 1 1 S 1.263893 2 O -0.631943 3 O -0.631949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.263893 2 O -0.631943 3 O -0.631949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9714 Z= 0.0000 Tot= 1.9714 N-N= 5.424317241549D+01 E-N=-8.904544233421D+01 KE=-7.645330196631D+00 Symmetry A' KE=-6.539417637439D+00 Symmetry A" KE=-1.105912559192D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196785 -0.852142 2 O -1.129645 -0.830142 3 O -0.744307 -0.538172 4 O -0.568548 -0.331360 5 O -0.553936 -0.325288 6 O -0.547783 -0.313900 7 O -0.448717 -0.221596 8 O -0.447856 -0.218815 9 O -0.360346 -0.191250 10 V -0.021783 -0.065373 11 V 0.007394 -0.031890 12 V 0.106961 0.051013 13 V 0.300074 0.010185 14 V 0.307627 -0.064450 15 V 0.310666 -0.036161 16 V 0.323113 -0.041366 17 V 0.348529 0.009857 Total kinetic energy from orbitals=-7.645330196631D+00 Exact polarizability: 44.168 0.000 10.193 0.000 0.000 7.693 Approx polarizability: 50.673 0.000 8.653 0.000 0.000 6.320 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2515 -1.9253 -0.0151 -0.0013 0.0147 1.9378 Low frequencies --- 224.4645 992.7519 1284.2946 Diagonal vibrational polarizability: 3.4230581 34.1549631 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 -- 224.4645 992.7519 1284.2946 Red. masses -- 20.3583 16.5854 20.8733 Frc consts -- 0.6043 9.6307 20.2848 IR Inten -- 63.1301 15.9682 209.8024 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 -- 13.72534 197.83365 211.55899 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31051 0.43781 0.40941 Rotational constants (GHZ): 131.48975 9.12252 8.53068 Zero-point vibrational energy 14962.4 (Joules/Mol) 3.57609 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.95 1428.35 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= -0.019131 Sum of electronic and zero-point Energies= -0.094439 Sum of electronic and thermal Energies= -0.091033 Sum of electronic and thermal Enthalpies= -0.090089 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 61.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.979 Vibrational 3.936 2.345 2.048 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630243D+09 8.799508 20.261616 Total V=0 0.263510D+12 11.420797 26.297356 Vib (Bot) 0.365340D-02 -2.437303 -5.612098 Vib (Bot) 1 0.879562D+00 -0.055734 -0.128332 Vib (V=0) 0.152752D+01 0.183986 0.423643 Vib (V=0) 1 0.151175D+01 0.179479 0.413265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857973D+04 3.933474 9.057158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005502 -0.000002848 -0.000000787 2 8 0.000008506 0.000002009 0.000002534 3 8 -0.000003003 0.000000839 -0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008506 RMS 0.000003867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008649 RMS 0.000006732 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 0.54140 R2 0.00994 0.54139 A1 0.05948 0.05948 0.07093 ITU= 0 Eigenvalues --- 0.05662 0.53145 0.56564 Angle between quadratic step and forces= 49.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65379 0.00001 0.00000 0.00000 0.00000 2.65379 R2 2.65380 0.00000 0.00000 -0.00001 -0.00001 2.65379 A1 2.42835 0.00001 0.00000 0.00011 0.00011 2.42846 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-4.188681D-10 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) 139.1341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|O2S1|VL915|21-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|S,-3.8016799059,0.2352841742,-0.2084903924|O,-2.529 9538437,0.1522486125,0.3813748732|O,-4.9822282504,-0.5199887867,-0.297 9864808||Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1001378|RMSD=4.636e -010|RMSF=3.867e-006|ZeroPoint=0.0056989|Thermal=0.0091046|Dipole=-0.0 72115,0.6631128,-0.3957951|DipoleDeriv=1.7016592,0.2150233,0.2570512,0 .2150169,1.1175054,-0.0693162,0.2570547,-0.0693135,0.9725139,-0.876461 2,-0.0624026,-0.1643198,0.0760449,-0.4941419,0.0776437,-0.2405129,0.01 84024,-0.525227,-0.825198,-0.1526215,-0.0927322,-0.2910614,-0.6233629, -0.0083261,-0.0165432,0.0509119,-0.4472852|Polar=39.3796112,8.4814696, 11.9000382,8.8907222,1.3141334,10.7745281|HyperPolar=-21.8166918,62.87 46471,35.8404187,23.2156367,-44.1102523,8.0836037,0.5191733,-23.595190 7,1.9284362,-8.9447224|PG=CS [SG(O2S1)]|NImag=0||0.81124851,0.21328488 ,0.14209662,0.22975079,0.01306337,0.09112193,-0.43281335,0.00065172,-0 .18555828,0.45422835,0.02853102,-0.00253764,0.01360512,-0.00909808,0.0 0751305,-0.20090137,0.00167565,-0.08688683,0.19937075,-0.00802888,0.08 972670,-0.37843505,-0.21393648,-0.04419251,-0.02141503,-0.01943295,0.0 0153060,0.39984998,-0.24181589,-0.13955920,-0.02666839,0.00844648,-0.0 0497526,0.00635321,0.23336931,0.14453454,-0.02884936,-0.01473888,-0.00 423520,-0.01381256,-0.00557631,-0.00283984,0.04266193,0.02031510,0.007 07511||0.00000550,0.00000285,0.00000079,-0.00000851,-0.00000201,-0.000 00253,0.00000300,-0.00000084,0.00000175|||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:31:42 2018.