Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-27032.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 27033. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 1-Jul-2005 ****************************************** %chk=triSTS2.chk --------------------------------------- # mp2/6-31+g(d) guess=read freq=noraman --------------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------------------------------------------- Mulhearn JACS 1996, 118, 9415 SH- + HSSSH TS attack at inside S --------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 16 -0.01637 -0.05636 -0.00054 16 -0.01889 -0.0525 2.11576 16 2.30048 0.01927 2.33139 16 -2.65223 0.03755 2.11311 1 -1.11536 0.70886 -0.12021 1 2.50116 -1.31085 2.36709 1 -2.6212 0.99968 3.05455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.016373 -0.056360 -0.000541 2 16 0 -0.018892 -0.052499 2.115757 3 16 0 2.300478 0.019271 2.331388 4 16 0 -2.652229 0.037553 2.113110 5 1 0 -1.115359 0.708857 -0.120213 6 1 0 2.501155 -1.310846 2.367085 7 1 0 -2.621195 0.999682 3.054553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.116303 0.000000 3 S 3.288071 2.330477 0.000000 4 S 3.379952 2.634878 4.957548 0.000000 5 H 1.344488 2.604125 4.260730 2.792911 0.000000 6 H 3.676593 2.827939 1.345644 5.332921 4.831669 7 H 4.151376 2.959798 5.070211 1.346466 3.525799 6 7 6 H 0.000000 7 H 5.661239 0.000000 Stoichiometry H3S4(1-) Framework group C1[X(H3S4)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.032249 1.649205 0.018966 2 16 0 -0.111763 -0.465371 0.050386 3 16 0 -2.433620 -0.593524 -0.103501 4 16 0 2.521223 -0.564921 0.057735 5 1 0 1.097613 1.712995 -0.706975 6 1 0 -2.683693 -0.597532 1.218696 7 1 0 2.488613 -1.521694 -0.889099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0676791 1.2294419 0.9556616 Standard basis: 6-31+G(d) (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 236 primitive gaussians, 98 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 323.1174253446 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the checkpoint file: triSTS2.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(RHF) = -1591.78374523 A.U. after 2 cycles Convg = 0.5104D-08 -V/T = 2.0004 S**2 = 0.0000 ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 21 98 NBasis= 98 NAE= 34 NBE= 34 NFC= 20 NFV= 0 NROrb= 78 NOA= 14 NOB= 14 NVA= 64 NVB= 64 **** Warning!!: The largest alpha MO coefficient is 0.14038519D+02 Disk-based method using ON**2 memory for 14 occupieds at a time. Permanent disk used for amplitudes= 5865952 words. Estimated scratch disk usage= 26102034 words. Actual scratch disk usage= 24553746 words. JobTyp=1 Pass 1: I= 21 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2894567626D-01 E2= -0.6218641069D-01 alpha-beta T2 = 0.1783858565D+00 E2= -0.3843770979D+00 beta-beta T2 = 0.2894567626D-01 E2= -0.6218641069D-01 ANorm= 0.1111880034D+01 E2 = -0.5087499193D+00 EUMP2 = -0.15922924951479D+04 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 21 vectors were produced by pass 5. 21 vectors were produced by pass 6. 12 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 164 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 6291456. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 9469952 In DefCFB: NBatch= 1, ICI= 34, ICA= 64, LFMax= 13 Large arrays: LIAPS= 83593216, LIARS= 34332928 words. Semi-Direct transformation. ModeAB= 4 MOrb= 34 LenV= 5952284 LASXX= 11631145 LTotXX= 11631145 LenRXX= 23778546 LTotAB= 12147401 MaxLAS= 15883644 LenRXY= 0 NonZer= 35409691 LenScr= 57494528 LnRSAI= 15883644 LnScr1= 27666432 LExtra= 0 Total= 124823150 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 34. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2894567626D-01 E2= -0.6218641069D-01 alpha-beta T2 = 0.1783858565D+00 E2= -0.3843770979D+00 beta-beta T2 = 0.2894567626D-01 E2= -0.6218641069D-01 ANorm= 0.1572435823D+01 E2= -0.5087499193D+00 EUMP2= -0.15922924951479D+04 DoAtom=TTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Would need an additional 18065752 words for in-memory AO integral storage. DD1Dir will call FoFDir 3 times, MxPair= 398 NAB= 595 NAA= 0 NBB= 0 NumPrc= 1. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 398 IRICut= 398 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Raff turned off since only 0.00% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -91.86548 -91.82992 -91.79320 -91.72274 -8.86767 Alpha occ. eigenvalues -- -8.84114 -8.80395 -8.73308 -6.54844 -6.54716 Alpha occ. eigenvalues -- -6.54335 -6.52394 -6.52254 -6.51975 -6.48665 Alpha occ. eigenvalues -- -6.48516 -6.48303 -6.41630 -6.41392 -6.41284 Alpha occ. eigenvalues -- -0.90978 -0.80200 -0.73286 -0.68769 -0.43054 Alpha occ. eigenvalues -- -0.40414 -0.34982 -0.32978 -0.30155 -0.28137 Alpha occ. eigenvalues -- -0.22394 -0.20214 -0.15719 -0.13253 Alpha virt. eigenvalues -- 0.17685 0.17948 0.20822 0.22272 0.23407 Alpha virt. eigenvalues -- 0.23663 0.24355 0.24684 0.25672 0.26396 Alpha virt. eigenvalues -- 0.26885 0.27326 0.29030 0.29224 0.29559 Alpha virt. eigenvalues -- 0.31924 0.34382 0.36172 0.40039 0.42860 Alpha virt. eigenvalues -- 0.43187 0.72845 0.74956 0.76483 0.77751 Alpha virt. eigenvalues -- 0.79186 0.80103 0.80770 0.81411 0.83001 Alpha virt. eigenvalues -- 0.84544 0.88475 0.89852 0.93129 0.94753 Alpha virt. eigenvalues -- 0.97711 0.99638 1.04555 1.07149 1.10592 Alpha virt. eigenvalues -- 1.12656 1.14071 1.17070 1.17931 1.18549 Alpha virt. eigenvalues -- 1.19475 1.20883 1.25534 1.26133 1.26997 Alpha virt. eigenvalues -- 1.27326 1.30380 1.32730 1.34113 1.48335 Alpha virt. eigenvalues -- 1.55125 1.60570 1.64631 1.66650 1.69770 Alpha virt. eigenvalues -- 4.38310 4.43972 4.48770 4.54792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.076947 -0.152347 0.055444 -0.022801 0.244743 -0.002929 2 S -0.152347 16.437220 -0.359205 -0.224192 -0.007153 0.033443 3 S 0.055444 -0.359205 16.630738 -0.018952 -0.003711 0.184248 4 S -0.022801 -0.224192 -0.018952 16.861587 0.005694 0.001194 5 H 0.244743 -0.007153 -0.003711 0.005694 0.620977 -0.000021 6 H -0.002929 0.033443 0.184248 0.001194 -0.000021 0.721553 7 H 0.001211 0.014764 0.002043 0.203408 0.000253 0.000000 7 1 S 0.001211 2 S 0.014764 3 S 0.002043 4 S 0.203408 5 H 0.000253 6 H 0.000000 7 H 0.740709 Mulliken atomic charges: 1 1 S -0.200269 2 S 0.257470 3 S -0.490605 4 S -0.805938 5 H 0.139218 6 H 0.062512 7 H 0.037612 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.061050 2 S 0.257470 3 S -0.428093 4 S -0.768327 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 S -0.194496 2 S 1.233169 3 S -0.961333 4 S -1.047035 5 H 0.051565 6 H -0.050076 7 H -0.031794 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.142930 2 S 1.233169 3 S -1.011409 4 S -1.078830 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1154.5883 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3630 Y= 1.7663 Z= -0.2280 Tot= 3.8055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.4416 YY= -63.6651 ZZ= -60.1913 XY= 3.1780 XZ= -6.7064 YZ= 0.2632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3423 YY= 9.4342 ZZ= 12.9081 XY= 3.1780 XZ= -6.7064 YZ= 0.2632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.1090 YYY= 6.2936 ZZZ= -0.5127 XYY= 5.6579 XXY= 20.0762 XXZ= 5.2473 XZZ= -7.8815 YZZ= 0.7572 YYZ= -4.7020 XYZ= 5.2198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1622.6496 YYYY= -419.8871 ZZZZ= -105.1360 XXXY= 22.7598 XXXZ= -51.1767 YYYX= 7.6022 YYYZ= -3.0457 ZZZX= -8.2360 ZZZY= 1.3982 XXYY= -308.6292 XXZZ= -231.9927 YYZZ= -91.4683 XXYZ= 9.5588 YYXZ= -16.1692 ZZXY= 6.0739 N-N= 3.231174253446D+02 E-N=-4.448306100698D+03 KE= 1.591114962396D+03 Exact polarizability: 246.653 -3.601 94.191 -0.556 -3.582 70.677 Approx polarizability: 152.770 2.289 74.633 -0.382 -0.834 60.896 Full mass-weighted force constant matrix: Low frequencies --- -110.3208 -0.8640 -0.0046 -0.0043 -0.0039 0.7570 Low frequencies --- 1.7671 78.5252 108.0094 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1916.9118658 50.9615662 32.1219492 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 -- -110.3208 78.5252 108.0094 Red. masses -- 1.5573 3.8939 5.5654 Frc consts -- 0.0112 0.0141 0.0383 IR Inten -- 46.6533 330.9620 18.9149 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.02 0.03 -0.04 0.05 -0.02 -0.09 0.16 -0.02 2 16 0.04 0.06 0.01 0.19 0.02 -0.14 0.00 0.13 0.17 3 16 -0.04 -0.06 -0.02 -0.05 0.00 0.08 0.08 -0.12 -0.08 4 16 -0.04 0.00 -0.01 -0.11 -0.07 0.09 0.02 -0.19 -0.05 5 1 -0.46 0.13 -0.77 0.02 0.24 0.11 0.01 0.10 0.13 6 1 -0.03 -0.08 -0.02 0.27 -0.57 0.13 -0.17 0.21 -0.12 7 1 -0.10 -0.27 0.26 -0.01 0.47 -0.45 -0.29 0.44 -0.68 4 5 6 A A A Frequencies -- 150.3315 183.5608 199.5237 Red. masses -- 8.8304 1.9582 1.9943 Frc consts -- 0.1176 0.0389 0.0468 IR Inten -- 261.3602 8.9510 12.5184 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.12 -0.02 -0.09 -0.03 -0.01 0.13 0.03 -0.02 2 16 0.24 -0.12 0.26 0.02 -0.01 0.07 -0.07 0.01 0.04 3 16 -0.05 0.09 -0.12 -0.01 0.09 -0.03 -0.05 -0.05 -0.01 4 16 -0.21 0.13 -0.10 0.08 -0.02 -0.02 -0.02 0.04 0.00 5 1 0.15 -0.05 0.16 -0.23 0.03 -0.23 0.29 -0.20 0.20 6 1 -0.32 0.45 -0.17 0.06 -0.91 -0.02 0.01 -0.81 0.00 7 1 -0.30 0.38 -0.35 -0.04 -0.15 0.11 0.04 0.28 -0.25 7 8 9 A A A Frequencies -- 206.8492 248.1366 486.1985 Red. masses -- 1.6366 3.0423 1.7853 Frc consts -- 0.0413 0.1104 0.2486 IR Inten -- 30.2407 137.7819 10.7447 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.00 0.01 -0.05 0.00 0.00 0.11 0.00 2 16 0.01 0.01 0.00 -0.09 -0.02 -0.01 0.00 -0.10 0.02 3 16 0.09 -0.02 0.00 0.20 0.05 0.01 0.01 0.01 0.00 4 16 -0.10 -0.01 -0.03 -0.11 0.01 0.03 -0.03 -0.01 -0.01 5 1 0.25 -0.03 0.39 -0.37 -0.02 -0.57 -0.09 0.09 -0.13 6 1 0.09 -0.31 0.00 0.15 -0.20 0.00 -0.15 -0.03 -0.03 7 1 -0.22 -0.56 0.54 0.00 0.47 -0.44 0.95 -0.10 0.03 10 11 12 A A A Frequencies -- 526.1246 685.8665 862.8271 Red. masses -- 2.2560 1.0693 1.0688 Frc consts -- 0.3679 0.2964 0.4688 IR Inten -- 5.8405 9.9088 1.6423 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.12 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.02 2 16 0.01 0.15 0.01 0.01 0.01 -0.03 -0.02 0.00 0.01 3 16 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 4 16 -0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.10 -0.12 0.17 0.00 0.00 0.00 0.04 0.99 0.12 6 1 -0.06 -0.03 -0.01 -0.97 -0.13 -0.15 -0.01 -0.03 0.00 7 1 0.95 -0.08 0.01 -0.10 0.01 0.00 0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 2733.5979 2736.1992 2737.0707 Red. masses -- 1.0386 1.0389 1.0380 Frc consts -- 4.5727 4.5828 4.5815 IR Inten -- 36.3980 27.1886 17.9857 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.02 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 16 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 4 16 0.00 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.27 0.02 -0.17 0.21 0.01 -0.13 0.77 0.05 -0.50 6 1 0.00 0.00 -0.01 0.17 0.00 -0.95 -0.05 0.00 0.26 7 1 -0.03 -0.67 -0.67 0.00 0.07 0.07 0.01 0.22 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 130.91176 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 443.678361467.935361888.47304 X 0.99988 -0.00116 -0.01533 Y 0.00109 0.99999 -0.00488 Z 0.01533 0.00486 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19522 0.05900 0.04586 Rotational constants (GHZ): 4.06768 1.22944 0.95566 1 imaginary frequencies ignored. Zero-point vibrational energy 71433.9 (Joules/Mol) 17.07312 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.98 155.40 216.29 264.10 287.07 (Kelvin) 297.61 357.01 699.53 756.97 986.81 1241.41 3933.03 3936.78 3938.03 Zero-point correction= 0.027208 (Hartree/Particle) Thermal correction to Energy= 0.034987 Thermal correction to Enthalpy= 0.035931 Thermal correction to Gibbs Free Energy= -0.006374 Sum of electronic and zero-point Energies= -1592.265287 Sum of electronic and thermal Energies= -1592.257508 Sum of electronic and thermal Enthalpies= -1592.256564 Sum of electronic and thermal Free Energies= -1592.298869 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.955 22.953 89.039 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.521 Rotational 0.889 2.981 28.599 Vibrational 20.177 16.991 19.919 Vibration 1 0.600 1.964 3.927 Vibration 2 0.606 1.943 3.304 Vibration 3 0.618 1.902 2.668 Vibration 4 0.631 1.862 2.292 Vibration 5 0.638 1.841 2.137 Vibration 6 0.641 1.830 2.071 Vibration 7 0.662 1.766 1.744 Vibration 8 0.842 1.281 0.694 Vibration 9 0.881 1.192 0.596 Q Log10(Q) Ln(Q) Total Bot 0.854706D+03 2.931817 6.750758 Total V=0 0.279567D+16 15.446486 35.566847 Vib (Bot) 0.365683D-10 -10.436896 -24.031841 Vib (Bot) 1 0.262324D+01 0.418837 0.964409 Vib (Bot) 2 0.189704D+01 0.278075 0.640292 Vib (Bot) 3 0.134868D+01 0.129910 0.299129 Vib (Bot) 4 0.109284D+01 0.038555 0.088776 Vib (Bot) 5 0.999539D+00 -0.000200 -0.000461 Vib (Bot) 6 0.961403D+00 -0.017095 -0.039362 Vib (Bot) 7 0.787242D+00 -0.103892 -0.239220 Vib (Bot) 8 0.342155D+00 -0.465777 -1.072492 Vib (Bot) 9 0.305071D+00 -0.515598 -1.187209 Vib (V=0) 0.119612D+03 2.077773 4.784249 Vib (V=0) 1 0.317046D+01 0.501123 1.153877 Vib (V=0) 2 0.246182D+01 0.391257 0.900901 Vib (V=0) 3 0.193838D+01 0.287440 0.661854 Vib (V=0) 4 0.170179D+01 0.230905 0.531679 Vib (V=0) 5 0.161762D+01 0.208877 0.480957 Vib (V=0) 6 0.158365D+01 0.199659 0.459732 Vib (V=0) 7 0.143260D+01 0.156126 0.359494 Vib (V=0) 8 0.110586D+01 0.043701 0.100626 Vib (V=0) 9 0.108572D+01 0.035718 0.082244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.588739D+08 7.769923 17.890909 Rotational 0.396999D+06 5.598789 12.891689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007465 0.000005366 0.000018397 2 16 -0.000001951 -0.000020981 -0.000008858 3 16 0.000005422 0.000010123 -0.000007267 4 16 -0.000001989 0.000003156 0.000003709 5 1 -0.000000561 -0.000000229 -0.000004967 6 1 -0.000006411 -0.000000589 0.000000323 7 1 -0.000001976 0.000003154 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020981 RMS 0.000007684 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000007( 1) 0.000005( 8) 0.000018( 15) 2 S -0.000002( 2) -0.000021( 9) -0.000009( 16) 3 S 0.000005( 3) 0.000010( 10) -0.000007( 17) 4 S -0.000002( 4) 0.000003( 11) 0.000004( 18) 5 H -0.000001( 5) 0.000000( 12) -0.000005( 19) 6 H -0.000006( 6) -0.000001( 13) 0.000000( 20) 7 H -0.000002( 7) 0.000003( 14) -0.000001( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000020981 RMS 0.000007684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- -0.00113 0.00117 0.00157 0.00548 0.00634 Eigenvalues --- 0.01582 0.01829 0.02571 0.04877 0.07220 Eigenvalues --- 0.07308 0.30817 0.42349 0.45383 0.49416 Eigenvalue 1 out of range, new value = 0.001129 Eigenvector: 1 X1 0.15573 Y1 0.19233 Z1 0.05411 X2 0.10032 Y2 0.01202 Z2 0.09676 X3 -0.03607 Y3 -0.06345 Z3 -0.08621 X4 -0.05983 Y4 0.00646 Z4 -0.03845 X5 -0.49254 Y5 -0.70579 Z5 0.22092 X6 -0.02794 Y6 -0.06187 Z6 -0.11294 X7 -0.12015 Y7 0.17821 Z7 -0.21283 Angle between quadratic step and forces= 73.69 degrees. Linear search not attempted -- first point. TrRot= -0.000210 0.000086 0.000102 -0.598065 0.000111 0.598133 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.03094 0.00001 0.00000 0.00053 0.00033 -0.03061 Y1 -0.10650 0.00001 0.00000 0.00087 0.00096 -0.10555 Z1 -0.00102 0.00002 0.00000 0.00009 0.00019 -0.00083 X2 -0.03570 0.00000 0.00000 -0.00031 -0.00015 -0.03585 Y2 -0.09921 -0.00002 0.00000 -0.00060 -0.00076 -0.09997 Z2 3.99820 -0.00001 0.00000 0.00009 0.00019 3.99839 X3 4.34727 0.00001 0.00000 0.00002 0.00021 4.34748 Y3 0.03642 0.00001 0.00000 -0.00006 0.00005 0.03646 Z3 4.40568 -0.00001 0.00000 -0.00046 -0.00075 4.40493 X4 -5.01199 0.00000 0.00000 -0.00006 0.00009 -5.01190 Y4 0.07096 0.00000 0.00000 -0.00055 -0.00105 0.06991 Z4 3.99320 0.00000 0.00000 0.00062 0.00118 3.99438 X5 -2.10772 0.00000 0.00000 -0.00070 -0.00102 -2.10874 Y5 1.33955 0.00000 0.00000 -0.00089 -0.00093 1.33862 Z5 -0.22717 0.00000 0.00000 0.00008 0.00046 -0.22671 X6 4.72650 -0.00001 0.00000 -0.00031 0.00005 4.72655 Y6 -2.47714 0.00000 0.00000 -0.00006 0.00006 -2.47708 Z6 4.47314 0.00000 0.00000 0.00084 0.00036 4.47350 X7 -4.95334 0.00000 0.00000 0.00030 0.00049 -4.95285 Y7 1.88913 0.00000 0.00000 0.00229 0.00168 1.89080 Z7 5.77227 0.00000 0.00000 -0.00230 -0.00163 5.77064 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001678 0.001800 YES RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-2.380306D-08 Optimization completed. -- Stationary point found. 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 14 minutes 10.3 seconds. File lengths (MBytes): RWF= 1050 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Jul 1 08:35:34 2005.