Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-27303.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 27304. 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. 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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 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=triSTS1a.chk ------------------------------------------------------- # mp2/6-31+g(d) guess=read freq=noraman geom=checkpoint ------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=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 outside S ----------------------------------------------------------------- Z-Matrix taken from the checkpoint file: triSTS1a.chk Charge = -1 Multiplicity = 1 S H,1,B1 S,1,B2,2,A1 S,1,B3,2,A2,3,D1,0 S,4,B4,1,A3,2,D2,0 H,5,B5,4,A4,1,D3,0 H,3,B6,1,A5,2,D4,0 Variables: B1=1.34826768 B5=1.34924341 B6=1.34511033 A3=79.72901382 A4=103.0701848 A5=100.15782654 D2=2.56678104 D3=-101.37877105 D4=-86.46775122 B2=2.09152407 B3=3.48893603 B4=2.10661075 A1=98.76103981 A2=44.44584192 D1=-178.33316366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3483 calculate D2E/DX2 analytically ! ! B5 1.3492 calculate D2E/DX2 analytically ! ! B6 1.3451 calculate D2E/DX2 analytically ! ! A3 79.729 calculate D2E/DX2 analytically ! ! A4 103.0702 calculate D2E/DX2 analytically ! ! A5 100.1578 calculate D2E/DX2 analytically ! ! D2 2.5668 calculate D2E/DX2 analytically ! ! D3 -101.3788 calculate D2E/DX2 analytically ! ! D4 -86.4678 calculate D2E/DX2 analytically ! ! B2 2.0915 calculate D2E/DX2 analytically ! ! B3 3.4889 calculate D2E/DX2 analytically ! ! B4 2.1066 calculate D2E/DX2 analytically ! ! A1 98.761 calculate D2E/DX2 analytically ! ! A2 44.4458 calculate D2E/DX2 analytically ! ! D1 -178.3332 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 0.230627 -0.046381 -1.473003 2 1 0 0.230627 -0.046381 -0.124736 3 16 0 2.297748 -0.046381 -1.791571 4 16 0 -2.211413 0.024682 1.017792 5 16 0 -0.468078 0.066821 2.199662 6 1 0 -0.357402 -1.208586 2.625745 7 1 0 2.544629 1.275130 -1.747082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.348268 0.000000 3 S 2.091524 2.655434 0.000000 4 S 3.488936 2.697032 5.313201 0.000000 5 S 3.740251 2.429780 4.857217 2.106611 0.000000 6 H 4.300725 3.043295 5.283297 2.746602 1.349243 7 H 2.678827 3.119776 1.345110 5.641639 5.110108 6 7 6 H 0.000000 7 H 5.806225 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 -1.231636 -0.840284 -0.045540 2 1 0 -0.248731 0.082603 -0.046998 3 16 0 -2.878816 0.448603 -0.051932 4 16 0 2.255656 -0.915382 0.030788 5 16 0 1.923885 1.164642 0.065968 6 1 0 2.160587 1.533005 -1.210253 7 1 0 -3.017279 0.663151 1.268719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7995167 0.8260101 0.7113612 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 299.5809685035 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: triSTS1a.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) = -1591.81379858 A.U. after 1 cycles Convg = 0.1530D-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 0.11710454D+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= 25794540 words. Actual scratch disk usage= 24264684 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 = 0.2593580418D-01 E2= -0.5863553251D-01 alpha-beta T2 = 0.1619375707D+00 E2= -0.3699117397D+00 beta-beta T2 = 0.2593580418D-01 E2= -0.5863553251D-01 ANorm= 0.1101730084D+01 E2 = -0.4871828048D+00 EUMP2 = -0.15923009813854D+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. 19 vectors were produced by pass 6. 8 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 2.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 157 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= 5953781 LASXX= 11631145 LTotXX= 11631145 LenRXX= 23778546 LTotAB= 12147401 MaxLAS= 15400504 LenRXY= 0 NonZer= 35409691 LenScr= 57494528 LnRSAI= 15400504 LnScr1= 26164224 LExtra= 0 Total= 122837802 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 = 0.2593580418D-01 E2= -0.5863553251D-01 alpha-beta T2 = 0.1619375707D+00 E2= -0.3699117397D+00 beta-beta T2 = 0.2593580418D-01 E2= -0.5863553251D-01 ANorm= 0.1558081628D+01 E2= -0.4871828048D+00 EUMP2= -0.15923009813854D+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. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 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 -- -91.85166 -91.83761 -91.78563 -91.71509 -8.86286 Alpha occ. eigenvalues -- -8.84789 -8.79586 -8.72304 -6.54579 -6.54424 Alpha occ. eigenvalues -- -6.54182 -6.53069 -6.52869 -6.52641 -6.47904 Alpha occ. eigenvalues -- -6.47725 -6.47532 -6.40685 -6.40231 -6.40213 Alpha occ. eigenvalues -- -0.92515 -0.82810 -0.75834 -0.62799 -0.47206 Alpha occ. eigenvalues -- -0.41931 -0.37637 -0.34483 -0.26920 -0.26080 Alpha occ. eigenvalues -- -0.24716 -0.23746 -0.14139 -0.11419 Alpha virt. eigenvalues -- 0.16223 0.19420 0.19837 0.20889 0.22523 Alpha virt. eigenvalues -- 0.23161 0.24963 0.25233 0.26321 0.26389 Alpha virt. eigenvalues -- 0.27106 0.28498 0.29300 0.29766 0.32186 Alpha virt. eigenvalues -- 0.32565 0.33959 0.34299 0.37184 0.39111 Alpha virt. eigenvalues -- 0.43841 0.70901 0.75200 0.76719 0.77514 Alpha virt. eigenvalues -- 0.78391 0.79798 0.80625 0.80759 0.83717 Alpha virt. eigenvalues -- 0.85385 0.87063 0.89390 0.90728 0.91693 Alpha virt. eigenvalues -- 0.96798 1.00527 1.02656 1.06760 1.08861 Alpha virt. eigenvalues -- 1.10230 1.11963 1.12301 1.15542 1.16086 Alpha virt. eigenvalues -- 1.17733 1.19356 1.23545 1.28986 1.29913 Alpha virt. eigenvalues -- 1.31252 1.31527 1.35944 1.40233 1.43554 Alpha virt. eigenvalues -- 1.55133 1.61058 1.64355 1.72267 1.74812 Alpha virt. eigenvalues -- 4.36283 4.45241 4.46714 4.56904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.932084 0.250626 -0.049868 -0.007498 -0.048463 0.001449 2 H 0.250626 0.603544 -0.013472 -0.018145 0.004910 -0.000503 3 S -0.049868 -0.013472 16.073968 -0.008917 0.019720 -0.000677 4 S -0.007498 -0.018145 -0.008917 17.079900 -0.277962 -0.013180 5 S -0.048463 0.004910 0.019720 -0.277962 16.376078 0.182646 6 H 0.001449 -0.000503 -0.000677 -0.013180 0.182646 0.777642 7 H 0.002021 -0.000067 0.192905 -0.000009 0.000227 0.000000 7 1 S 0.002021 2 H -0.000067 3 S 0.192905 4 S -0.000009 5 S 0.000227 6 H 0.000000 7 H 0.725298 Mulliken atomic charges: 1 1 S -0.080350 2 H 0.173107 3 S -0.213659 4 S -0.754188 5 S -0.257156 6 H 0.052622 7 H 0.079625 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.092756 2 H 0.000000 3 S -0.134034 4 S -0.754188 5 S -0.204534 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 S 0.089673 2 H 0.182726 3 S -0.183030 4 S -0.688633 5 S -0.263233 6 H -0.091738 7 H -0.045765 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.272399 2 H 0.000000 3 S -0.228795 4 S -0.688633 5 S -0.354971 6 H 0.000000 7 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1472.3382 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.9483 Y= 2.6508 Z= 0.0072 Tot= 7.4368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.9246 YY= -66.8285 ZZ= -59.8361 XY= 3.9458 XZ= -6.2870 YZ= -0.8931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3949 YY= 5.7012 ZZ= 12.6936 XY= 3.9458 XZ= -6.2870 YZ= -0.8931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.1659 YYY= -0.1683 ZZZ= 0.3330 XYY= -13.8172 XXY= 17.2316 XXZ= 4.5830 XZZ= -11.4731 YZZ= 7.6396 YYZ= -2.6706 XYZ= -7.6993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2047.0033 YYYY= -375.3376 ZZZZ= -105.6437 XXXY= 32.0994 XXXZ= -60.1147 YYYX= 2.7674 YYYZ= -6.3281 ZZZX= -9.5948 ZZZY= -0.8380 XXYY= -387.5990 XXZZ= -307.1909 YYZZ= -84.4446 XXYZ= -0.5157 YYXZ= -13.1112 ZZXY= 8.0555 N-N= 2.995809685035D+02 E-N=-4.401423158907D+03 KE= 1.591238657269D+03 Exact polarizability: 125.521 -9.486 94.276 -1.074 -0.404 69.103 Approx polarizability: 74.878 -7.508 77.535 -1.714 -1.266 57.737 Full mass-weighted force constant matrix: Low frequencies --- -24.0386 -0.2253 -0.0984 -0.0036 -0.0033 0.0036 Low frequencies --- 0.1970 54.4624 94.3884 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 403.4439822 33.7811699 13.4062798 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 -- -24.0386 54.4624 94.3884 Red. masses -- 11.2397 11.7728 14.9856 Frc consts -- 0.0038 0.0206 0.0787 IR Inten -- 6.7699 2.4501 17.9133 Atom AN X Y Z X Y Z X Y Z 1 16 -0.23 -0.25 0.00 0.01 0.00 0.40 0.35 0.08 0.01 2 1 0.09 -0.57 -0.07 0.00 0.01 0.06 0.22 0.22 0.09 3 16 0.18 0.22 0.00 -0.01 -0.02 -0.27 0.30 0.04 0.00 4 16 0.28 0.06 0.00 -0.01 0.00 -0.29 -0.23 -0.04 -0.01 5 16 -0.24 -0.02 0.01 0.01 -0.01 0.17 -0.41 -0.08 0.00 6 1 -0.26 0.06 0.03 0.02 0.28 0.25 -0.63 -0.07 -0.04 7 1 0.34 0.38 -0.01 -0.09 0.60 -0.38 0.22 -0.04 0.00 4 5 6 A A A Frequencies -- 108.6567 155.6365 253.1295 Red. masses -- 12.6836 1.0733 1.0766 Frc consts -- 0.0882 0.0153 0.0406 IR Inten -- 5.3108 33.3110 6.7995 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.30 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 2 1 -0.12 0.53 0.14 0.01 -0.03 0.46 0.00 -0.01 0.14 3 16 -0.21 -0.05 -0.01 0.02 0.02 -0.02 0.02 0.02 0.00 4 16 0.38 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 16 -0.21 -0.19 -0.01 0.03 0.01 0.00 -0.03 0.00 -0.02 6 1 -0.21 -0.09 0.01 -0.59 -0.09 -0.14 0.75 0.11 0.16 7 1 -0.44 -0.26 0.00 -0.42 -0.49 0.02 -0.38 -0.48 0.03 7 8 9 A A A Frequencies -- 480.9777 496.6708 539.1106 Red. masses -- 30.9347 30.5298 1.0302 Frc consts -- 4.2164 4.4372 0.1764 IR Inten -- 5.1652 18.2659 12.3253 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.09 0.00 0.52 -0.44 0.00 0.00 0.00 -0.02 2 1 -0.08 0.08 0.05 0.12 -0.02 0.05 0.01 -0.01 0.89 3 16 -0.09 0.08 0.00 -0.53 0.43 0.00 -0.01 -0.01 0.00 4 16 -0.11 0.68 0.01 0.04 -0.11 0.00 0.00 0.00 0.00 5 16 0.11 -0.67 -0.01 -0.03 0.12 0.00 -0.01 0.00 -0.01 6 1 0.03 -0.08 0.10 0.06 -0.01 -0.01 0.18 0.02 0.03 7 1 0.00 0.04 0.01 -0.11 0.09 0.08 0.22 0.36 -0.03 10 11 12 A A A Frequencies -- 865.3427 909.2581 926.2175 Red. masses -- 1.0560 1.0465 1.0626 Frc consts -- 0.4659 0.5098 0.5371 IR Inten -- 26.8205 19.1334 10.1830 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.03 0.01 2 1 0.01 0.00 0.01 0.19 -0.19 -0.06 0.69 -0.68 0.00 3 16 0.00 0.00 0.00 0.01 -0.01 0.02 -0.02 0.00 -0.01 4 16 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.19 0.96 0.19 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 0.01 -0.01 0.00 -0.77 0.56 -0.13 0.19 -0.17 0.04 13 14 15 A A A Frequencies -- 2662.8292 2678.3339 2730.6628 Red. masses -- 1.0397 1.0393 1.0392 Frc consts -- 4.3436 4.3928 4.5656 IR Inten -- 283.4925 62.4740 25.1587 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.72 0.69 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 6 1 0.01 0.00 -0.02 0.18 0.25 -0.95 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.00 0.09 -0.15 -0.98 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 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 -- 376.025622184.889902537.02523 X 0.99994 0.00236 -0.01055 Y -0.00247 0.99994 -0.01036 Z 0.01052 0.01038 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23034 0.03964 0.03414 Rotational constants (GHZ): 4.79952 0.82601 0.71136 1 imaginary frequencies ignored. Zero-point vibrational energy 77492.2 (Joules/Mol) 18.52107 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.36 135.80 156.33 223.93 364.20 (Kelvin) 692.02 714.60 775.66 1245.03 1308.22 1332.62 3831.21 3853.52 3928.81 Zero-point correction= 0.029515 (Hartree/Particle) Thermal correction to Energy= 0.036577 Thermal correction to Enthalpy= 0.037521 Thermal correction to Gibbs Free Energy= -0.004207 Sum of electronic and zero-point Energies= -1592.271466 Sum of electronic and thermal Energies= -1592.264404 Sum of electronic and thermal Enthalpies= -1592.263460 Sum of electronic and thermal Free Energies= -1592.305189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.952 20.704 87.825 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.521 Rotational 0.889 2.981 29.123 Vibrational 21.175 14.743 18.181 Vibration 1 0.596 1.976 4.648 Vibration 2 0.603 1.953 3.567 Vibration 3 0.606 1.942 3.293 Vibration 4 0.620 1.896 2.602 Vibration 5 0.664 1.758 1.709 Vibration 6 0.837 1.292 0.707 Vibration 7 0.852 1.257 0.667 Vibration 8 0.894 1.164 0.567 Q Log10(Q) Ln(Q) Total Bot 0.861468D+02 1.935239 4.456052 Total V=0 0.324535D+16 15.511262 35.716000 Vib (Bot) 0.283128D-11 -11.548017 -26.590291 Vib (Bot) 1 0.379399D+01 0.579096 1.333418 Vib (Bot) 2 0.217659D+01 0.337776 0.777757 Vib (Bot) 3 0.188548D+01 0.275422 0.634182 Vib (Bot) 4 0.130068D+01 0.114171 0.262888 Vib (Bot) 5 0.769886D+00 -0.113574 -0.261513 Vib (Bot) 6 0.347431D+00 -0.459132 -1.057191 Vib (Bot) 7 0.331886D+00 -0.479011 -1.102964 Vib (Bot) 8 0.294129D+00 -0.531462 -1.223736 Vib (V=0) 0.106661D+03 2.028006 4.669657 Vib (V=0) 1 0.432679D+01 0.636166 1.464827 Vib (V=0) 2 0.273328D+01 0.436684 1.005501 Vib (V=0) 3 0.245065D+01 0.389281 0.896353 Vib (V=0) 4 0.189347D+01 0.277259 0.638413 Vib (V=0) 5 0.141800D+01 0.151676 0.349248 Vib (V=0) 6 0.110886D+01 0.044876 0.103331 Vib (V=0) 7 0.110012D+01 0.041441 0.095423 Vib (V=0) 8 0.108010D+01 0.033463 0.077050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.588739D+08 7.769923 17.890909 Rotational 0.516812D+06 5.713332 13.155434 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000181 0.000000032 0.000000135 2 1 0.000000605 0.000000139 0.000000025 3 16 0.000000029 -0.000000101 -0.000000039 4 16 -0.000000394 0.000000000 0.000000151 5 16 -0.000000080 -0.000000081 -0.000000308 6 1 0.000000045 0.000000000 0.000000043 7 1 -0.000000024 0.000000011 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000605 RMS 0.000000188 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 2 H 1 0.000000( 1) 3 S 1 0.000000( 2) 2 0.000000( 7) 4 S 1 0.000000( 3) 2 0.000002( 8) 3 0.000000( 12) 0 5 S 4 0.000000( 4) 1 -0.000001( 9) 2 0.000000( 13) 0 6 H 5 0.000000( 5) 4 0.000000( 10) 1 0.000000( 14) 0 7 H 3 0.000000( 6) 1 0.000000( 11) 2 0.000000( 15) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000001709 RMS 0.000000506 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. The second derivative matrix: B1 B5 B6 A3 A4 B1 0.26189 B5 -0.00004 0.26491 B6 -0.00034 -0.00003 0.27546 A3 0.01799 0.00009 0.00044 0.11255 A4 -0.00214 -0.01444 0.00005 0.00868 0.17772 A5 -0.00163 0.00009 -0.01041 0.00195 0.00021 D2 0.00020 -0.00044 0.00000 -0.00106 -0.00026 D3 -0.00197 -0.00115 0.00010 -0.00300 -0.00110 D4 -0.00020 0.00013 -0.00028 0.00065 -0.00043 B2 -0.00195 0.00017 0.00310 -0.00423 0.00119 B3 -0.00246 -0.00015 0.00029 0.02357 0.00079 B4 0.00228 0.00698 0.00009 0.00427 0.03222 A1 -0.00986 -0.00021 -0.00076 -0.02723 -0.00005 A2 -0.00505 -0.00037 -0.00028 0.00691 -0.00005 D1 0.00004 -0.00010 0.00080 -0.00092 -0.00061 A5 D2 D3 D4 B2 A5 0.19460 D2 -0.00020 0.01408 D3 0.00017 0.00752 0.01290 D4 -0.00280 -0.00188 -0.00059 0.01966 B2 0.03315 0.00022 -0.00025 -0.00139 0.16338 B3 0.00148 0.00032 0.00084 0.00007 0.00495 B4 0.00038 -0.00071 -0.00047 -0.00013 0.00073 A1 -0.00194 0.00128 0.00165 -0.00192 0.02639 A2 -0.00293 0.00291 0.00316 0.00248 -0.00624 D1 0.00676 -0.00403 0.00004 -0.00053 0.00097 B3 B4 A1 A2 D1 B3 0.01277 B4 -0.00072 0.14629 A1 0.00227 -0.00550 0.21388 A2 0.01916 0.00100 0.02567 0.03967 D1 -0.00066 0.00001 0.00020 -0.00028 0.01666 Eigenvalues --- -0.00085 0.00521 0.01502 0.01886 0.02273 Eigenvalues --- 0.04070 0.11269 0.12502 0.13613 0.19663 Eigenvalues --- 0.20977 0.23110 0.26726 0.26933 0.27681 Eigenvalue 1 out of range, new value = 0.000845 Eigenvector: 1 B1 0.01102 B5 -0.00026 B6 -0.00062 A3 -0.15507 A4 0.00185 A5 -0.00314 D2 0.09103 D3 -0.04024 D4 0.06055 B2 -0.05051 B3 0.88202 B4 0.01286 A1 0.02883 A2 -0.42274 D1 0.04513 Angle between quadratic step and forces= 72.01 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.54786 0.00000 0.00000 0.00000 0.00000 2.54785 B5 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 B6 2.54189 0.00000 0.00000 0.00000 0.00000 2.54189 A3 1.39153 0.00000 0.00000 0.00006 0.00006 1.39160 A4 1.79891 0.00000 0.00000 0.00000 0.00000 1.79891 A5 1.74808 0.00000 0.00000 0.00000 0.00000 1.74809 D2 0.04480 0.00000 0.00000 -0.00007 -0.00007 0.04473 D3 -1.76939 0.00000 0.00000 0.00001 0.00001 -1.76938 D4 -1.50915 0.00000 0.00000 -0.00004 -0.00004 -1.50918 B2 3.95241 0.00000 0.00000 0.00003 0.00003 3.95243 B3 6.59313 0.00000 0.00000 -0.00042 -0.00042 6.59271 B4 3.98092 0.00000 0.00000 -0.00001 -0.00001 3.98091 A1 1.72371 0.00000 0.00000 -0.00002 -0.00002 1.72368 A2 0.77573 0.00000 0.00000 0.00025 0.00025 0.77598 D1 -3.11250 0.00000 0.00000 -0.00004 -0.00004 -3.11254 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.669099D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3483 -DE/DX = 0.0 ! ! B5 1.3492 -DE/DX = 0.0 ! ! B6 1.3451 -DE/DX = 0.0 ! ! A3 79.729 -DE/DX = 0.0 ! ! A4 103.0702 -DE/DX = 0.0 ! ! A5 100.1578 -DE/DX = 0.0 ! ! D2 2.5668 -DE/DX = 0.0 ! ! D3 -101.3788 -DE/DX = 0.0 ! ! D4 -86.4678 -DE/DX = 0.0 ! ! B2 2.0915 -DE/DX = 0.0 ! ! B3 3.4889 -DE/DX = 0.0 ! ! B4 2.1066 -DE/DX = 0.0 ! ! A1 98.761 -DE/DX = 0.0 ! ! A2 44.4458 -DE/DX = 0.0 ! ! 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MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 13 minutes 26.5 seconds. File lengths (MBytes): RWF= 1050 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Jul 1 08:58:13 2005.