Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=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=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=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=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- Methanesulfonic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72098 -1.33121 0.73904 H 0.63821 -1.23971 1.82269 H 1.76377 -1.28419 0.42417 H 0.24955 -2.24855 0.3844 S -0.17538 0.05879 0.00586 O 1.11523 0.71258 -0.79747 O -1.13855 -0.42012 -0.98143 O -0.5968 0.99677 1.04239 H 0.7897 1.50517 -1.26717 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720975 -1.331207 0.739042 2 1 0 0.638207 -1.239707 1.822687 3 1 0 1.763767 -1.284186 0.424172 4 1 0 0.249551 -2.248549 0.384398 5 16 0 -0.175382 0.058794 0.005863 6 8 0 1.115233 0.712585 -0.797475 7 8 0 -1.138552 -0.420124 -0.981434 8 8 0 -0.596802 0.996765 1.042391 9 1 0 0.789701 1.505175 -1.267175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090646 0.000000 3 H 1.090307 1.795747 0.000000 4 H 1.090656 1.799303 1.795669 0.000000 5 S 1.809174 2.376737 2.395596 2.376487 0.000000 6 O 2.587162 3.302157 2.429015 3.303716 1.654835 7 O 2.692202 3.419310 3.338531 2.671230 1.460073 8 O 2.692213 2.671313 3.340243 3.417797 1.460061 9 H 3.474866 4.135767 3.404408 4.136411 2.155000 6 7 8 9 6 O 0.000000 7 O 2.529115 0.000000 8 O 2.529215 2.529217 0.000000 9 H 0.977133 2.739815 2.741344 0.000000 Stoichiometry CH4O3S Framework group C1[X(CH4O3S)] Deg. of freedom 21 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 6 0 -1.681727 0.099468 0.000180 2 1 0 -2.078031 -0.372379 -0.899716 3 1 0 -1.889891 1.169718 0.000977 4 1 0 -2.077794 -0.373532 0.899587 5 16 0 0.110365 -0.148558 0.000122 6 8 0 0.522410 1.454157 -0.002098 7 8 0 0.543553 -0.734281 1.265465 8 8 0 0.543008 -0.737815 -1.263750 9 1 0 1.498474 1.499829 -0.000816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6647648 4.3718738 4.2699845 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.178004247856 0.187966596524 0.000340660712 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.178004247856 0.187966596524 0.000340660712 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.178004247856 0.187966596524 0.000340660712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.178004247856 0.187966596524 0.000340660712 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.926910002275 -0.703693971864 -1.700216032943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.926910002275 -0.703693971864 -1.700216032943 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -3.571376956496 2.210447421010 0.001846638921 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -3.571376956496 2.210447421010 0.001846638921 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 -3.926461929116 -0.705872699656 1.699973036738 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 -3.926461929116 -0.705872699656 1.699973036738 0.1612777588D+00 0.1000000000D+01 Atom S5 Shell 11 S 6 bf 22 - 22 0.208559257458 -0.280733981886 0.000230806876 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S5 Shell 12 SP 6 bf 23 - 26 0.208559257458 -0.280733981886 0.000230806876 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S5 Shell 13 SP 3 bf 27 - 30 0.208559257458 -0.280733981886 0.000230806876 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S5 Shell 14 SP 1 bf 31 - 34 0.208559257458 -0.280733981886 0.000230806876 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S5 Shell 15 D 1 bf 35 - 40 0.208559257458 -0.280733981886 0.000230806876 0.6500000000D+00 0.1000000000D+01 Atom O6 Shell 16 S 6 bf 41 - 41 0.987211622779 2.747957868178 -0.003965020595 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 17 SP 3 bf 42 - 45 0.987211622779 2.747957868178 -0.003965020595 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 18 SP 1 bf 46 - 49 0.987211622779 2.747957868178 -0.003965020595 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 19 D 1 bf 50 - 55 0.987211622779 2.747957868178 -0.003965020595 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 20 S 6 bf 56 - 56 1.027166304541 -1.387589392025 2.391381416273 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 21 SP 3 bf 57 - 60 1.027166304541 -1.387589392025 2.391381416273 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 22 SP 1 bf 61 - 64 1.027166304541 -1.387589392025 2.391381416273 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 23 D 1 bf 65 - 70 1.027166304541 -1.387589392025 2.391381416273 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 24 S 6 bf 71 - 71 1.026137230524 -1.394268748686 -2.388141155784 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 25 SP 3 bf 72 - 75 1.026137230524 -1.394268748686 -2.388141155784 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 26 SP 1 bf 76 - 79 1.026137230524 -1.394268748686 -2.388141155784 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 27 D 1 bf 80 - 85 1.026137230524 -1.394268748686 -2.388141155784 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 2.831704992956 2.834265561796 -0.001542436156 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 29 S 1 bf 87 - 87 2.831704992956 2.834265561796 -0.001542436156 0.1612777588D+00 0.1000000000D+01 There are 87 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0947469484 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) 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) The electronic state of the initial guess is 1-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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -664.302154791 A.U. after 14 cycles Convg = 0.8975D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 87 NOA= 25 NOB= 25 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. 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= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 161 with in-core refinement. Isotropic polarizability for W= 0.000000 35.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13707 -19.21235 -19.15750 -19.15749 -10.24147 Alpha occ. eigenvalues -- -8.16157 -6.12765 -6.12502 -6.12427 -1.14605 Alpha occ. eigenvalues -- -1.04392 -1.01499 -0.79196 -0.65356 -0.54788 Alpha occ. eigenvalues -- -0.51372 -0.48642 -0.45708 -0.44682 -0.44269 Alpha occ. eigenvalues -- -0.38332 -0.35285 -0.32710 -0.32184 -0.30014 Alpha virt. eigenvalues -- 0.02390 0.04740 0.08020 0.08733 0.09572 Alpha virt. eigenvalues -- 0.10325 0.16078 0.17939 0.34746 0.35298 Alpha virt. eigenvalues -- 0.40715 0.40777 0.49831 0.52127 0.54407 Alpha virt. eigenvalues -- 0.67233 0.70133 0.74936 0.80540 0.82236 Alpha virt. eigenvalues -- 0.83865 0.84469 0.84514 0.92377 0.94020 Alpha virt. eigenvalues -- 0.94962 1.00560 1.01035 1.02099 1.09917 Alpha virt. eigenvalues -- 1.12642 1.18800 1.20499 1.24135 1.38934 Alpha virt. eigenvalues -- 1.40252 1.66262 1.66744 1.67293 1.70708 Alpha virt. eigenvalues -- 1.75617 1.76039 1.79470 1.79999 1.82705 Alpha virt. eigenvalues -- 1.86422 2.02292 2.06461 2.11265 2.15445 Alpha virt. eigenvalues -- 2.20438 2.22548 2.24307 2.31622 2.49752 Alpha virt. eigenvalues -- 2.73957 2.80779 3.67129 3.81351 3.85260 Alpha virt. eigenvalues -- 3.97110 4.18542 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.13707 -19.21235 -19.15750 -19.15749 -10.24147 1 1 C 1S -0.00003 -0.00005 -0.00001 -0.00003 0.99289 2 2S -0.00003 -0.00021 -0.00006 -0.00015 0.05043 3 2PX 0.00012 0.00003 0.00002 0.00004 0.00050 4 2PY -0.00001 -0.00003 0.00002 0.00004 -0.00005 5 2PZ 0.00000 0.00000 -0.00008 0.00003 0.00000 6 3S 0.00088 0.00183 0.00041 0.00097 -0.01683 7 3PX 0.00013 0.00070 0.00015 0.00035 -0.00185 8 3PY -0.00004 0.00020 -0.00012 -0.00030 0.00011 9 3PZ 0.00000 0.00000 0.00075 -0.00032 0.00000 10 4XX -0.00008 -0.00003 0.00001 0.00002 -0.00946 11 4YY -0.00005 -0.00010 -0.00001 -0.00002 -0.00917 12 4ZZ -0.00005 -0.00002 -0.00001 -0.00003 -0.00917 13 4XY 0.00001 -0.00005 0.00000 0.00000 0.00003 14 4XZ 0.00000 0.00000 0.00004 -0.00002 0.00000 15 4YZ 0.00000 0.00000 -0.00002 0.00001 0.00000 16 2 H 1S -0.00006 -0.00009 0.00002 -0.00004 -0.00003 17 2S -0.00021 0.00014 0.00017 -0.00020 0.00225 18 3 H 1S -0.00006 0.00002 -0.00002 -0.00004 -0.00002 19 2S -0.00018 -0.00039 0.00006 0.00013 0.00230 20 4 H 1S -0.00006 -0.00009 -0.00005 -0.00001 -0.00003 21 2S -0.00021 0.00013 -0.00026 -0.00002 0.00225 22 5 S 1S 0.99612 0.00001 0.00001 0.00002 0.00000 23 2S 0.01486 0.00005 -0.00002 -0.00006 -0.00012 24 2PX 0.00001 0.00000 0.00000 0.00001 0.00000 25 2PY 0.00003 -0.00007 0.00000 -0.00001 0.00000 26 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 27 3S -0.02416 0.00010 0.00043 0.00102 -0.00023 28 3PX 0.00003 -0.00010 0.00001 0.00001 -0.00023 29 3PY -0.00006 0.00018 -0.00003 -0.00006 -0.00003 30 3PZ 0.00000 0.00000 0.00026 -0.00011 0.00000 31 4S 0.00174 -0.00342 -0.00182 -0.00435 0.00624 32 4PX 0.00001 0.00099 -0.00018 -0.00043 -0.00263 33 4PY -0.00005 -0.00160 0.00022 0.00055 0.00093 34 4PZ 0.00000 0.00000 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-0.04369 0.52399 73 2PX 0.00000 0.00000 0.70924 74 2PY 0.00000 0.00000 0.00000 0.68768 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.58542 76 3S -0.04218 0.45974 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.24425 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.22895 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.16519 80 4XX -0.00043 -0.00397 0.00000 0.00000 0.00000 81 4YY -0.00043 -0.00380 0.00000 0.00000 0.00000 82 4ZZ -0.00048 -0.00192 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00005 0.00010 -0.00004 76 77 78 79 80 76 3S 0.80063 77 3PX 0.00000 0.33954 78 3PY 0.00000 0.00000 0.30807 79 3PZ 0.00000 0.00000 0.00000 0.19480 80 4XX -0.00798 0.00000 0.00000 0.00000 0.00128 81 4YY -0.00897 0.00000 0.00000 0.00000 0.00009 82 4ZZ -0.01015 0.00000 0.00000 0.00000 -0.00011 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S -0.00005 -0.00002 0.00002 -0.00009 0.00000 87 2S -0.00006 0.00024 0.00056 -0.00040 0.00001 81 82 83 84 85 81 4YY 0.00195 82 4ZZ -0.00023 0.00342 83 4XY 0.00000 0.00000 0.00087 84 4XZ 0.00000 0.00000 0.00000 0.00232 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00204 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00001 0.00000 0.00000 0.00001 86 87 86 9 H 1S 0.18489 87 2S 0.04830 0.03861 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.68083 3 2PX 0.61412 4 2PY 0.75595 5 2PZ 0.75906 6 3S 0.72012 7 3PX 0.32368 8 3PY 0.40188 9 3PZ 0.39350 10 4XX 0.00087 11 4YY 0.00939 12 4ZZ 0.00850 13 4XY 0.00227 14 4XZ 0.00433 15 4YZ 0.00586 16 2 H 1S 0.51579 17 2S 0.25736 18 3 H 1S 0.51406 19 2S 0.25081 20 4 H 1S 0.51579 21 2S 0.25737 22 5 S 1S 1.99861 23 2S 1.98819 24 2PX 1.98923 25 2PY 1.98803 26 2PZ 1.98890 27 3S 1.35074 28 3PX 0.92345 29 3PY 0.79562 30 3PZ 0.85726 31 4S -0.04952 32 4PX 0.19482 33 4PY 0.16446 34 4PZ 0.10984 35 5XX 0.06847 36 5YY 0.05643 37 5ZZ 0.09724 38 5XY 0.05135 39 5XZ 0.11074 40 5YZ 0.13427 41 6 O 1S 1.99248 42 2S 0.91610 43 2PX 0.88667 44 2PY 0.88340 45 2PZ 1.13159 46 3S 0.96626 47 3PX 0.54256 48 3PY 0.53648 49 3PZ 0.75781 50 4XX 0.02811 51 4YY 0.01417 52 4ZZ -0.01289 53 4XY 0.00234 54 4XZ 0.00054 55 4YZ 0.00357 56 7 O 1S 1.99268 57 2S 0.92785 58 2PX 1.00241 59 2PY 0.97753 60 2PZ 0.87220 61 3S 0.99492 62 3PX 0.64908 63 3PY 0.61560 64 3PZ 0.44833 65 4XX -0.00765 66 4YY -0.00557 67 4ZZ 0.00941 68 4XY 0.00257 69 4XZ 0.00765 70 4YZ 0.00818 71 8 O 1S 1.99268 72 2S 0.92787 73 2PX 1.00247 74 2PY 0.97713 75 2PZ 0.87254 76 3S 0.99487 77 3PX 0.64911 78 3PY 0.61499 79 3PZ 0.44882 80 4XX -0.00765 81 4YY -0.00551 82 4ZZ 0.00936 83 4XY 0.00258 84 4XZ 0.00763 85 4YZ 0.00818 86 9 H 1S 0.45694 87 2S 0.10200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.575211 0.353609 0.354567 0.353673 0.202153 -0.050894 2 H 0.353609 0.465891 -0.016776 -0.019303 -0.013873 0.001058 3 H 0.354567 -0.016776 0.450920 -0.016771 -0.011625 0.002636 4 H 0.353673 -0.019303 -0.016771 0.465875 -0.013923 0.001062 5 S 0.202153 -0.013873 -0.011625 -0.013923 13.585055 0.160033 6 O -0.050894 0.001058 0.002636 0.001062 0.160033 8.394696 7 O -0.059940 0.000942 0.000909 0.001708 0.454476 -0.046183 8 O -0.059959 0.001704 0.000915 0.000936 0.454566 -0.046173 9 H 0.003890 -0.000099 0.000093 -0.000100 0.001244 0.232951 7 8 9 1 C -0.059940 -0.059959 0.003890 2 H 0.000942 0.001704 -0.000099 3 H 0.000909 0.000915 0.000093 4 H 0.001708 0.000936 -0.000100 5 S 0.454476 0.454566 0.001244 6 O -0.046183 -0.046173 0.232951 7 O 8.188897 -0.046048 0.000438 8 O -0.046048 8.188719 0.000420 9 H 0.000438 0.000420 0.320105 Mulliken atomic charges: 1 1 C -0.672310 2 H 0.226847 3 H 0.235131 4 H 0.226842 5 S 1.181893 6 O -0.649185 7 O -0.495199 8 O -0.495079 9 H 0.441059 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016510 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 1.181893 6 O -0.208126 7 O -0.495199 8 O -0.495079 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.177174 2 H 0.051451 3 H 0.059239 4 H 0.051523 5 S 2.016181 6 O -0.789286 7 O -0.760106 8 O -0.760048 9 H 0.308221 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014961 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 2.016181 6 O -0.481065 7 O -0.760106 8 O -0.760048 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.9417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9328 Y= 2.1096 Z= 0.0002 Tot= 2.8612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4133 YY= -37.2048 ZZ= -41.2698 XY= 4.2299 XZ= -0.0036 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2160 YY= -1.5755 ZZ= -5.6405 XY= 4.2299 XZ= -0.0036 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8257 YYY= 2.2552 ZZZ= -0.0169 XYY= 3.2899 XXY= 7.7608 XXZ= -0.0049 XZZ= -3.3375 YZZ= 3.5940 YYZ= 0.0193 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.1412 YYYY= -152.3515 ZZZZ= -151.7601 XXXY= 14.0866 XXXZ= -0.0066 YYYX= 8.2038 YYYZ= -0.0011 ZZZX= -0.0055 ZZZY= 0.0000 XXYY= -47.0752 XXZZ= -55.8073 YYZZ= -52.7835 XXYZ= -0.0043 YYXZ= -0.0009 ZZXY= 4.0225 N-N= 2.760947469484D+02 E-N=-2.122172422042D+03 KE= 6.604601871704D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.13707 120.98167 2 (A)--O -19.21235 29.02733 3 (A)--O -19.15750 29.02851 4 (A)--O -19.15749 29.02850 5 (A)--O -10.24147 15.88062 6 (A)--O -8.16157 18.52685 7 (A)--O -6.12765 17.51931 8 (A)--O -6.12502 17.51129 9 (A)--O -6.12427 17.52444 10 (A)--O -1.14605 2.60616 11 (A)--O -1.04392 2.79883 12 (A)--O -1.01499 2.92483 13 (A)--O -0.79196 1.71618 14 (A)--O -0.65356 2.25691 15 (A)--O -0.54788 2.29785 16 (A)--O -0.51372 2.08051 17 (A)--O -0.48642 1.87935 18 (A)--O -0.45708 1.55190 19 (A)--O -0.44682 1.75276 20 (A)--O -0.44269 1.90573 21 (A)--O -0.38332 2.24542 22 (A)--O -0.35285 2.24518 23 (A)--O -0.32710 2.12558 24 (A)--O -0.32184 2.31129 25 (A)--O -0.30014 2.50310 26 (A)--V 0.02390 2.56665 27 (A)--V 0.04740 2.24965 28 (A)--V 0.08020 2.48557 29 (A)--V 0.08733 1.62551 30 (A)--V 0.09572 2.55492 31 (A)--V 0.10325 1.24336 32 (A)--V 0.16078 1.55428 33 (A)--V 0.17939 1.73331 34 (A)--V 0.34746 1.85525 35 (A)--V 0.35298 2.45497 36 (A)--V 0.40715 1.73195 37 (A)--V 0.40777 2.79461 38 (A)--V 0.49831 2.03900 39 (A)--V 0.52127 1.97682 40 (A)--V 0.54407 2.18159 41 (A)--V 0.67233 2.59463 42 (A)--V 0.70133 2.13617 43 (A)--V 0.74936 2.75337 44 (A)--V 0.80540 2.55039 45 (A)--V 0.82236 2.57334 46 (A)--V 0.83865 2.80222 47 (A)--V 0.84469 2.80031 48 (A)--V 0.84514 2.58712 49 (A)--V 0.92377 2.77744 50 (A)--V 0.94020 2.99779 51 (A)--V 0.94962 3.00219 52 (A)--V 1.00560 3.37912 53 (A)--V 1.01035 3.17816 54 (A)--V 1.02099 3.38333 55 (A)--V 1.09917 3.55448 56 (A)--V 1.12642 3.47091 57 (A)--V 1.18800 4.50315 58 (A)--V 1.20499 3.20495 59 (A)--V 1.24135 3.00887 60 (A)--V 1.38934 2.59905 61 (A)--V 1.40252 2.63570 62 (A)--V 1.66262 2.86515 63 (A)--V 1.66744 2.90719 64 (A)--V 1.67293 2.82646 65 (A)--V 1.70708 2.84846 66 (A)--V 1.75617 2.91062 67 (A)--V 1.76039 2.94800 68 (A)--V 1.79470 2.85885 69 (A)--V 1.79999 2.87584 70 (A)--V 1.82705 2.93370 71 (A)--V 1.86422 3.06656 72 (A)--V 2.02292 3.38700 73 (A)--V 2.06461 3.59172 74 (A)--V 2.11265 3.83493 75 (A)--V 2.15445 3.51529 76 (A)--V 2.20438 3.65980 77 (A)--V 2.22548 3.64658 78 (A)--V 2.24307 3.69005 79 (A)--V 2.31622 3.93671 80 (A)--V 2.49752 4.48607 81 (A)--V 2.73957 4.85251 82 (A)--V 2.80779 5.13805 83 (A)--V 3.67129 10.25879 84 (A)--V 3.81351 10.47478 85 (A)--V 3.85260 11.06913 86 (A)--V 3.97110 11.95992 87 (A)--V 4.18542 10.55142 Total kinetic energy from orbitals= 6.604601871704D+02 Exact polarizability: 38.600 0.544 34.067 0.002 0.003 34.767 Approx polarizability: 50.425 -1.522 52.012 0.009 0.014 60.125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129080 -0.000093374 0.000020215 2 1 -0.000005003 0.000006057 -0.000008899 3 1 -0.000014965 0.000016202 -0.000011891 4 1 -0.000007044 0.000008869 0.000013563 5 16 -0.000194857 0.000094330 -0.000003603 6 8 -0.000053121 -0.000019576 0.000025305 7 8 0.000092388 0.000044695 0.000055652 8 8 0.000045252 -0.000064113 -0.000086520 9 1 0.000008270 0.000006909 -0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194857 RMS 0.000062361 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000129( 1) -0.000093( 10) 0.000020( 19) 2 H -0.000005( 2) 0.000006( 11) -0.000009( 20) 3 H -0.000015( 3) 0.000016( 12) -0.000012( 21) 4 H -0.000007( 4) 0.000009( 13) 0.000014( 22) 5 S -0.000195( 5) 0.000094( 14) -0.000004( 23) 6 O -0.000053( 6) -0.000020( 15) 0.000025( 24) 7 O 0.000092( 7) 0.000045( 16) 0.000056( 25) 8 O 0.000045( 8) -0.000064( 17) -0.000087( 26) 9 H 0.000008( 9) 0.000007( 18) -0.000004( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000194857 RMS 0.000062361 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0947469484 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 276.0947469484 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -664.303660725 A.U. after 9 cycles Convg = 0.8470D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 87 NOA= 25 NOB= 25 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13675 -19.21335 -19.15781 -19.15780 -10.23757 Alpha occ. eigenvalues -- -8.16132 -6.12743 -6.12480 -6.12393 -1.14652 Alpha occ. eigenvalues -- -1.04484 -1.01538 -0.78925 -0.65279 -0.54771 Alpha occ. eigenvalues -- -0.51322 -0.48506 -0.45500 -0.44452 -0.44119 Alpha occ. eigenvalues -- -0.38425 -0.35344 -0.32692 -0.32212 -0.30081 Alpha virt. eigenvalues -- 0.02252 0.04898 0.08017 0.09042 0.09484 Alpha virt. eigenvalues -- 0.10803 0.16441 0.18230 0.34555 0.35344 Alpha virt. eigenvalues -- 0.40812 0.40817 0.50052 0.52568 0.54635 Alpha virt. eigenvalues -- 0.67369 0.70381 0.74831 0.80513 0.82195 Alpha virt. eigenvalues -- 0.84074 0.84692 0.84906 0.92380 0.94049 Alpha virt. eigenvalues -- 0.95203 1.00430 1.01052 1.01995 1.09950 Alpha virt. eigenvalues -- 1.12615 1.18759 1.20460 1.24216 1.38848 Alpha virt. eigenvalues -- 1.40296 1.66403 1.66940 1.67383 1.70691 Alpha virt. eigenvalues -- 1.75563 1.75984 1.79402 1.79924 1.82652 Alpha virt. eigenvalues -- 1.86409 2.02349 2.06486 2.11511 2.15405 Alpha virt. eigenvalues -- 2.20754 2.22913 2.24273 2.31593 2.49665 Alpha virt. eigenvalues -- 2.73892 2.80707 3.67040 3.81292 3.85223 Alpha virt. eigenvalues -- 3.97125 4.18901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569496 0.354024 0.354807 0.354085 0.206685 -0.050718 2 H 0.354024 0.460333 -0.016341 -0.018694 -0.014063 0.001051 3 H 0.354807 -0.016341 0.447336 -0.016336 -0.012054 0.002545 4 H 0.354085 -0.018694 -0.016336 0.460321 -0.014112 0.001055 5 S 0.206685 -0.014063 -0.012054 -0.014112 13.587457 0.157522 6 O -0.050718 0.001051 0.002545 0.001055 0.157522 8.396433 7 O -0.060034 0.000941 0.000911 0.001590 0.453889 -0.045977 8 O -0.060052 0.001587 0.000917 0.000935 0.453979 -0.045967 9 H 0.003978 -0.000101 0.000093 -0.000101 0.001751 0.231399 7 8 9 1 C -0.060034 -0.060052 0.003978 2 H 0.000941 0.001587 -0.000101 3 H 0.000911 0.000917 0.000093 4 H 0.001590 0.000935 -0.000101 5 S 0.453889 0.453979 0.001751 6 O -0.045977 -0.045967 0.231399 7 O 8.192157 -0.045942 0.000467 8 O -0.045942 8.191976 0.000449 9 H 0.000467 0.000449 0.326157 Mulliken atomic charges: 1 1 C -0.672271 2 H 0.231263 3 H 0.238123 4 H 0.231257 5 S 1.178946 6 O -0.647342 7 O -0.498003 8 O -0.497881 9 H 0.435908 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.028371 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 1.178946 6 O -0.211434 7 O -0.498003 8 O -0.497881 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174206 2 H 0.055768 3 H 0.062506 4 H 0.055836 5 S 2.015724 6 O -0.787171 7 O -0.764828 8 O -0.764765 9 H 0.301136 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000095 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 2.015724 6 O -0.486035 7 O -0.764828 8 O -0.764765 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.8652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1182 Y= 2.1069 Z= 0.0001 Tot= 2.9876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2690 YY= -37.2306 ZZ= -41.2855 XY= 4.2034 XZ= -0.0036 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3260 YY= -1.6356 ZZ= -5.6905 XY= 4.2034 XZ= -0.0036 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9118 YYY= 2.2215 ZZZ= -0.0170 XYY= 3.0745 XXY= 7.7203 XXZ= -0.0049 XZZ= -3.5276 YZZ= 3.6121 YYZ= 0.0194 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5978 YYYY= -152.4764 ZZZZ= -151.8310 XXXY= 13.9410 XXXZ= -0.0067 YYYX= 8.0306 YYYZ= -0.0011 ZZZX= -0.0057 ZZZY= -0.0001 XXYY= -47.0817 XXZZ= -55.6832 YYZZ= -52.8155 XXYZ= -0.0042 YYXZ= -0.0007 ZZXY= 4.0953 N-N= 2.760947469484D+02 E-N=-2.122201303159D+03 KE= 6.604646764053D+02 Exact polarizability: 38.603 0.589 34.047 0.002 0.003 34.716 Approx polarizability: 50.409 -1.443 51.954 0.009 0.014 59.998 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347362 -0.000064317 0.000008516 2 1 -0.000052021 0.000007445 0.000030473 3 1 -0.000056135 -0.000022431 0.000003650 4 1 -0.000059763 -0.000002247 -0.000039842 5 16 -0.003416636 -0.000303328 -0.000008225 6 8 0.001083444 0.000601127 0.000001122 7 8 0.001303980 -0.000063244 0.000239430 8 8 0.001299705 -0.000073993 -0.000232910 9 1 -0.000449936 -0.000079012 -0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416636 RMS 0.000797157 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0947469484 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 276.0947469484 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -664.300786700 A.U. after 9 cycles Convg = 0.8774D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 87 NOA= 25 NOB= 25 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13739 -19.21138 -19.15721 -19.15720 -10.24538 Alpha occ. eigenvalues -- -8.16182 -6.12786 -6.12524 -6.12461 -1.14559 Alpha occ. eigenvalues -- -1.04301 -1.01462 -0.79474 -0.65434 -0.54813 Alpha occ. eigenvalues -- -0.51419 -0.48809 -0.45971 -0.44883 -0.44361 Alpha occ. eigenvalues -- -0.38240 -0.35227 -0.32727 -0.32156 -0.29949 Alpha virt. eigenvalues -- 0.02501 0.04573 0.07959 0.08409 0.09712 Alpha virt. eigenvalues -- 0.09878 0.15726 0.17662 0.34893 0.35291 Alpha virt. eigenvalues -- 0.40616 0.40742 0.49587 0.51708 0.54173 Alpha virt. eigenvalues -- 0.67097 0.69888 0.75033 0.80555 0.82264 Alpha virt. eigenvalues -- 0.83618 0.84129 0.84280 0.92367 0.94000 Alpha virt. eigenvalues -- 0.94744 1.00688 1.01022 1.02203 1.09883 Alpha virt. eigenvalues -- 1.12667 1.18839 1.20533 1.24061 1.39021 Alpha virt. eigenvalues -- 1.40206 1.66113 1.66484 1.67264 1.70731 Alpha virt. eigenvalues -- 1.75673 1.76095 1.79537 1.80074 1.82758 Alpha virt. eigenvalues -- 1.86435 2.02233 2.06421 2.11030 2.15482 Alpha virt. eigenvalues -- 2.20112 2.22186 2.24345 2.31654 2.49838 Alpha virt. eigenvalues -- 2.74020 2.80849 3.67218 3.81410 3.85294 Alpha virt. eigenvalues -- 3.97095 4.18184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581343 0.353135 0.354287 0.353202 0.197334 -0.051061 2 H 0.353135 0.471523 -0.017215 -0.019922 -0.013674 0.001064 3 H 0.354287 -0.017215 0.454535 -0.017209 -0.011181 0.002730 4 H 0.353202 -0.019922 -0.017209 0.471504 -0.013725 0.001068 5 S 0.197334 -0.013674 -0.011181 -0.013725 13.583153 0.162501 6 O -0.051061 0.001064 0.002730 0.001068 0.162501 8.393022 7 O -0.059840 0.000943 0.000907 0.001828 0.454980 -0.046385 8 O -0.059859 0.001824 0.000913 0.000937 0.455070 -0.046375 9 H 0.003802 -0.000098 0.000092 -0.000098 0.000756 0.234402 7 8 9 1 C -0.059840 -0.059859 0.003802 2 H 0.000943 0.001824 -0.000098 3 H 0.000907 0.000913 0.000092 4 H 0.001828 0.000937 -0.000098 5 S 0.454980 0.455070 0.000756 6 O -0.046385 -0.046375 0.234402 7 O 8.185664 -0.046150 0.000408 8 O -0.046150 8.185488 0.000390 9 H 0.000408 0.000390 0.314201 Mulliken atomic charges: 1 1 C -0.672344 2 H 0.222419 3 H 0.232140 4 H 0.222416 5 S 1.184785 6 O -0.650966 7 O -0.492356 8 O -0.492239 9 H 0.446145 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004631 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 1.184785 6 O -0.204821 7 O -0.492356 8 O -0.492239 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.180227 2 H 0.047122 3 H 0.056006 4 H 0.047198 5 S 2.016482 6 O -0.791239 7 O -0.755286 8 O -0.755230 9 H 0.315174 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.029901 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 2.016482 6 O -0.476065 7 O -0.755286 8 O -0.755230 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 421.0196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7474 Y= 2.1121 Z= 0.0002 Tot= 2.7413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5593 YY= -37.1793 ZZ= -41.2540 XY= 4.2558 XZ= -0.0035 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1049 YY= -1.5151 ZZ= -5.5898 XY= 4.2558 XZ= -0.0035 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7405 YYY= 2.2884 ZZZ= -0.0167 XYY= 3.5050 XXY= 7.8001 XXZ= -0.0049 XZZ= -3.1465 YZZ= 3.5753 YYZ= 0.0192 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.7014 YYYY= -152.2289 ZZZZ= -151.6894 XXXY= 14.2290 XXXZ= -0.0066 YYYX= 8.3750 YYYZ= -0.0011 ZZZX= -0.0053 ZZZY= 0.0000 XXYY= -47.0723 XXZZ= -55.9334 YYZZ= -52.7516 XXYZ= -0.0043 YYXZ= -0.0010 ZZXY= 3.9490 N-N= 2.760947469484D+02 E-N=-2.122143390282D+03 KE= 6.604557942346D+02 Exact polarizability: 38.604 0.501 34.089 0.002 0.003 34.822 Approx polarizability: 50.454 -1.599 52.074 0.009 0.014 60.257 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647070 0.000253039 0.000008259 2 1 0.000065345 -0.000011568 -0.000028193 3 1 0.000099748 0.000017742 0.000003650 4 1 0.000058386 -0.000021671 0.000018552 5 16 0.003731413 -0.000013817 -0.000007957 6 8 -0.001116166 -0.000720767 0.000003233 7 8 -0.001338343 0.000201975 -0.000411543 8 8 -0.001342100 0.000193130 0.000416960 9 1 0.000488788 0.000101938 -0.000002960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731413 RMS 0.000870389 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0947469484 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 276.0947469484 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -664.300647187 A.U. after 10 cycles Convg = 0.4845D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 87 NOA= 25 NOB= 25 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13681 -19.21433 -19.15684 -19.15683 -10.24171 Alpha occ. eigenvalues -- -8.16132 -6.12745 -6.12473 -6.12401 -1.14624 Alpha occ. eigenvalues -- -1.04514 -1.01422 -0.79222 -0.65453 -0.54828 Alpha occ. eigenvalues -- -0.51413 -0.48602 -0.45783 -0.44639 -0.44364 Alpha occ. eigenvalues -- -0.38461 -0.35236 -0.32674 -0.32098 -0.29979 Alpha virt. eigenvalues -- 0.02227 0.04726 0.07872 0.08770 0.09487 Alpha virt. eigenvalues -- 0.10355 0.15924 0.18005 0.34704 0.35543 Alpha virt. eigenvalues -- 0.40646 0.40751 0.49830 0.52113 0.54352 Alpha virt. eigenvalues -- 0.67222 0.70159 0.74677 0.80646 0.82346 Alpha virt. eigenvalues -- 0.83794 0.84364 0.84589 0.92167 0.94013 Alpha virt. eigenvalues -- 0.94843 1.00500 1.00968 1.02256 1.09853 Alpha virt. eigenvalues -- 1.12710 1.18869 1.20495 1.24086 1.38946 Alpha virt. eigenvalues -- 1.40264 1.66157 1.66688 1.67249 1.70561 Alpha virt. eigenvalues -- 1.75564 1.75985 1.79572 1.80085 1.82806 Alpha virt. eigenvalues -- 1.86407 2.02323 2.06504 2.11263 2.15444 Alpha virt. eigenvalues -- 2.20366 2.22544 2.24313 2.31504 2.49525 Alpha virt. eigenvalues -- 2.74056 2.80901 3.66958 3.81453 3.85258 Alpha virt. eigenvalues -- 3.97149 4.18516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.576004 0.354212 0.353403 0.354278 0.201190 -0.050592 2 H 0.354212 0.461561 -0.017153 -0.018704 -0.013834 0.001046 3 H 0.353403 -0.017153 0.460962 -0.017147 -0.011790 0.002742 4 H 0.354278 -0.018704 -0.017147 0.461534 -0.013885 0.001050 5 S 0.201190 -0.013834 -0.011790 -0.013885 13.588148 0.154996 6 O -0.050592 0.001046 0.002742 0.001050 0.154996 8.404455 7 O -0.059949 0.000928 0.000929 0.001685 0.455271 -0.046041 8 O -0.059967 0.001682 0.000935 0.000922 0.455367 -0.046031 9 H 0.003960 -0.000100 0.000090 -0.000100 0.001274 0.232509 7 8 9 1 C -0.059949 -0.059967 0.003960 2 H 0.000928 0.001682 -0.000100 3 H 0.000929 0.000935 0.000090 4 H 0.001685 0.000922 -0.000100 5 S 0.455271 0.455367 0.001274 6 O -0.046041 -0.046031 0.232509 7 O 8.184395 -0.046157 0.000520 8 O -0.046157 8.184189 0.000502 9 H 0.000520 0.000502 0.322672 Mulliken atomic charges: 1 1 C -0.672538 2 H 0.230362 3 H 0.227028 4 H 0.230367 5 S 1.183262 6 O -0.654132 7 O -0.491581 8 O -0.491441 9 H 0.438674 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015219 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 1.183262 6 O -0.215458 7 O -0.491581 8 O -0.491441 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.177353 2 H 0.054014 3 H 0.052827 4 H 0.054094 5 S 2.016086 6 O -0.796815 7 O -0.753955 8 O -0.753866 9 H 0.304969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016418 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 2.016086 6 O -0.491847 7 O -0.753955 8 O -0.753866 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.9577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9354 Y= 1.9459 Z= 0.0001 Tot= 2.7445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4300 YY= -37.2763 ZZ= -41.2031 XY= 4.2525 XZ= -0.0036 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2065 YY= -1.6398 ZZ= -5.5666 XY= 4.2525 XZ= -0.0036 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7924 YYY= 1.7637 ZZZ= -0.0169 XYY= 3.3010 XXY= 7.4674 XXZ= -0.0049 XZZ= -3.3412 YZZ= 3.4423 YYZ= 0.0193 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.1932 YYYY= -152.8350 ZZZZ= -151.5210 XXXY= 14.3920 XXXZ= -0.0066 YYYX= 8.1807 YYYZ= -0.0003 ZZZX= -0.0056 ZZZY= 0.0001 XXYY= -47.2773 XXZZ= -55.6921 YYZZ= -52.6886 XXYZ= -0.0043 YYXZ= -0.0008 ZZXY= 4.0122 N-N= 2.760947469484D+02 E-N=-2.122166242902D+03 KE= 6.604617872689D+02 Exact polarizability: 38.645 0.523 34.106 0.002 0.003 34.751 Approx polarizability: 50.500 -1.562 52.052 0.009 0.014 60.185 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209090 0.000339308 0.000008376 2 1 0.000015943 -0.000168947 0.000081952 3 1 -0.000009624 -0.000032624 0.000003864 4 1 0.000008670 -0.000178725 -0.000091629 5 16 0.000211053 -0.004195801 -0.000008038 6 8 0.000562389 0.002233060 0.000000859 7 8 -0.000199815 0.001303161 -0.000513286 8 8 -0.000204491 0.001294896 0.000520705 9 1 -0.000175035 -0.000594328 -0.000002802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195801 RMS 0.001010380 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0947469484 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 276.0947469484 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -664.303784050 A.U. after 10 cycles Convg = 0.5147D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 87 NOA= 25 NOB= 25 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13733 -19.21039 -19.15817 -19.15816 -10.24124 Alpha occ. eigenvalues -- -8.16181 -6.12784 -6.12530 -6.12452 -1.14590 Alpha occ. eigenvalues -- -1.04268 -1.01578 -0.79172 -0.65263 -0.54749 Alpha occ. eigenvalues -- -0.51336 -0.48684 -0.45632 -0.44727 -0.44173 Alpha occ. eigenvalues -- -0.38205 -0.35334 -0.32744 -0.32270 -0.30046 Alpha virt. eigenvalues -- 0.02543 0.04746 0.08158 0.08694 0.09668 Alpha virt. eigenvalues -- 0.10298 0.16243 0.17874 0.34786 0.35052 Alpha virt. eigenvalues -- 0.40788 0.40803 0.49831 0.52143 0.54460 Alpha virt. eigenvalues -- 0.67242 0.70106 0.75190 0.80428 0.82122 Alpha virt. eigenvalues -- 0.83933 0.84441 0.84586 0.92569 0.94017 Alpha virt. eigenvalues -- 0.95096 1.00619 1.01102 1.01952 1.09979 Alpha virt. eigenvalues -- 1.12572 1.18730 1.20503 1.24186 1.38922 Alpha virt. eigenvalues -- 1.40240 1.66362 1.66797 1.67340 1.70856 Alpha virt. eigenvalues -- 1.75667 1.76090 1.79367 1.79919 1.82604 Alpha virt. eigenvalues -- 1.86440 2.02260 2.06416 2.11266 2.15447 Alpha virt. eigenvalues -- 2.20509 2.22552 2.24296 2.31745 2.49978 Alpha virt. eigenvalues -- 2.73857 2.80656 3.67297 3.81249 3.85264 Alpha virt. eigenvalues -- 3.97072 4.18568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.574594 0.352983 0.355576 0.353044 0.203051 -0.051184 2 H 0.352983 0.470255 -0.016399 -0.019910 -0.013912 0.001070 3 H 0.355576 -0.016399 0.441094 -0.016395 -0.011461 0.002529 4 H 0.353044 -0.019910 -0.016395 0.470251 -0.013961 0.001074 5 S 0.203051 -0.013912 -0.011461 -0.013961 13.582358 0.164973 6 O -0.051184 0.001070 0.002529 0.001074 0.164973 8.385002 7 O -0.059925 0.000956 0.000890 0.001730 0.453596 -0.046322 8 O -0.059944 0.001727 0.000895 0.000950 0.453679 -0.046312 9 H 0.003820 -0.000099 0.000096 -0.000099 0.001230 0.233363 7 8 9 1 C -0.059925 -0.059944 0.003820 2 H 0.000956 0.001727 -0.000099 3 H 0.000890 0.000895 0.000096 4 H 0.001730 0.000950 -0.000099 5 S 0.453596 0.453679 0.001230 6 O -0.046322 -0.046312 0.233363 7 O 8.193447 -0.045937 0.000357 8 O -0.045937 8.193296 0.000339 9 H 0.000357 0.000339 0.317566 Mulliken atomic charges: 1 1 C -0.672015 2 H 0.223329 3 H 0.243175 4 H 0.223316 5 S 1.180447 6 O -0.644193 7 O -0.498793 8 O -0.498694 9 H 0.443427 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017805 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 1.180447 6 O -0.200766 7 O -0.498793 8 O -0.498694 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.176921 2 H 0.048874 3 H 0.065604 4 H 0.048939 5 S 2.016098 6 O -0.781661 7 O -0.766202 8 O -0.766173 9 H 0.311442 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013505 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 2.016098 6 O -0.470219 7 O -0.766202 8 O -0.766173 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.9266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9302 Y= 2.2732 Z= 0.0002 Tot= 2.9821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3972 YY= -37.1338 ZZ= -41.3365 XY= 4.2076 XZ= -0.0036 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2253 YY= -1.5113 ZZ= -5.7140 XY= 4.2076 XZ= -0.0036 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8597 YYY= 2.7458 ZZZ= -0.0168 XYY= 3.2798 XXY= 8.0529 XXZ= -0.0049 XZZ= -3.3334 YZZ= 3.7454 YYZ= 0.0193 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.0947 YYYY= -151.8723 ZZZZ= -151.9997 XXXY= 13.7827 XXXZ= -0.0066 YYYX= 8.2284 YYYZ= -0.0020 ZZZX= -0.0055 ZZZY= -0.0002 XXYY= -46.8765 XXZZ= -55.9233 YYZZ= -52.8789 XXYZ= -0.0042 YYXZ= -0.0009 ZZXY= 4.0328 N-N= 2.760947469484D+02 E-N=-2.122178539613D+03 KE= 6.604586392675D+02 Exact polarizability: 38.557 0.565 34.030 0.002 0.003 34.786 Approx polarizability: 50.354 -1.482 51.977 0.009 0.013 60.068 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054831 -0.000172204 0.000008384 2 1 0.000003903 0.000164326 -0.000074740 3 1 0.000054141 0.000044494 0.000003442 4 1 -0.000003544 0.000154299 0.000065426 5 16 0.000091549 0.003878824 -0.000008103 6 8 -0.000580978 -0.002318512 0.000003480 7 8 0.000151503 -0.001179272 0.000342870 8 8 0.000148163 -0.001190675 -0.000338377 9 1 0.000190094 0.000618719 -0.000002381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878824 RMS 0.000950038 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0947469484 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 276.0947469484 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -664.302216751 A.U. after 9 cycles Convg = 0.5464D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 87 NOA= 25 NOB= 25 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13707 -19.21236 -19.15850 -19.15650 -10.24147 Alpha occ. eigenvalues -- -8.16157 -6.12765 -6.12502 -6.12427 -1.14606 Alpha occ. eigenvalues -- -1.04394 -1.01498 -0.79197 -0.65357 -0.54790 Alpha occ. eigenvalues -- -0.51373 -0.48641 -0.45712 -0.44678 -0.44270 Alpha occ. eigenvalues -- -0.38332 -0.35287 -0.32734 -0.32159 -0.30012 Alpha virt. eigenvalues -- 0.02390 0.04740 0.08019 0.08722 0.09572 Alpha virt. eigenvalues -- 0.10330 0.16074 0.17948 0.34745 0.35297 Alpha virt. eigenvalues -- 0.40594 0.40901 0.49831 0.52127 0.54407 Alpha virt. eigenvalues -- 0.67231 0.70134 0.74935 0.80509 0.82256 Alpha virt. eigenvalues -- 0.83853 0.84462 0.84542 0.92374 0.94021 Alpha virt. eigenvalues -- 0.94963 1.00557 1.01023 1.02112 1.09917 Alpha virt. eigenvalues -- 1.12644 1.18800 1.20500 1.24135 1.38932 Alpha virt. eigenvalues -- 1.40254 1.66261 1.66744 1.67293 1.70709 Alpha virt. eigenvalues -- 1.75613 1.76039 1.79468 1.79993 1.82714 Alpha virt. eigenvalues -- 1.86424 2.02290 2.06461 2.11263 2.15446 Alpha virt. eigenvalues -- 2.20438 2.22548 2.24307 2.31622 2.49752 Alpha virt. eigenvalues -- 2.73950 2.80784 3.67129 3.81345 3.85265 Alpha virt. eigenvalues -- 3.97111 4.18542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.575294 0.354777 0.354569 0.352398 0.202136 -0.050895 2 H 0.354777 0.457477 -0.016231 -0.019301 -0.013828 0.001041 3 H 0.354569 -0.016231 0.450926 -0.017322 -0.011624 0.002636 4 H 0.352398 -0.019301 -0.017322 0.474435 -0.013970 0.001078 5 S 0.202136 -0.013828 -0.011624 -0.013970 13.585235 0.160017 6 O -0.050895 0.001041 0.002636 0.001078 0.160017 8.394695 7 O -0.060097 0.000925 0.000919 0.001800 0.452142 -0.046158 8 O -0.059798 0.001613 0.000906 0.000953 0.456792 -0.046197 9 H 0.003889 -0.000098 0.000093 -0.000101 0.001245 0.232950 7 8 9 1 C -0.060097 -0.059798 0.003889 2 H 0.000925 0.001613 -0.000098 3 H 0.000919 0.000906 0.000093 4 H 0.001800 0.000953 -0.000101 5 S 0.452142 0.456792 0.001245 6 O -0.046158 -0.046197 0.232950 7 O 8.198493 -0.046045 0.000428 8 O -0.046045 8.179194 0.000430 9 H 0.000428 0.000430 0.320106 Mulliken atomic charges: 1 1 C -0.672274 2 H 0.233625 3 H 0.235129 4 H 0.220030 5 S 1.181855 6 O -0.649168 7 O -0.502407 8 O -0.487848 9 H 0.441058 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016510 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 1.181855 6 O -0.208110 7 O -0.502407 8 O -0.487848 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.177136 2 H 0.056834 3 H 0.059242 4 H 0.046094 5 S 2.016110 6 O -0.789260 7 O -0.770585 8 O -0.749516 9 H 0.308216 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014966 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 2.016110 6 O -0.481044 7 O -0.770585 8 O -0.749516 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9327 Y= 2.1097 Z= -0.1668 Tot= 2.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4137 YY= -37.2047 ZZ= -41.2702 XY= 4.2297 XZ= 0.0312 YZ= 0.0661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2158 YY= -1.5752 ZZ= -5.6407 XY= 4.2297 XZ= 0.0312 YZ= 0.0661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8267 YYY= 2.2554 ZZZ= -0.4956 XYY= 3.2903 XXY= 7.7612 XXZ= -0.3003 XZZ= -3.3371 YZZ= 3.5940 YYZ= -0.1332 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.1447 YYYY= -152.3511 ZZZZ= -151.7628 XXXY= 14.0855 XXXZ= 0.4275 YYYX= 8.2035 YYYZ= 0.0753 ZZZX= -0.0007 ZZZY= 0.2664 XXYY= -47.0757 XXZZ= -55.8088 YYZZ= -52.7834 XXYZ= 0.1019 YYXZ= -0.0108 ZZXY= 4.0222 N-N= 2.760947469484D+02 E-N=-2.122172374781D+03 KE= 6.604601986119D+02 Exact polarizability: 38.600 0.544 34.067 -0.050 -0.014 34.769 Approx polarizability: 50.426 -1.522 52.013 -0.100 0.069 60.127 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130600 0.000095464 0.000260038 2 1 0.000050621 0.000071528 -0.000069538 3 1 0.000023119 -0.000005214 -0.000215744 4 1 -0.000040191 -0.000085398 -0.000072839 5 16 0.000149316 -0.000154585 -0.003826774 6 8 -0.000008952 -0.000060167 0.001101054 7 8 0.000225092 -0.000180473 0.001675277 8 8 -0.000273131 0.000308945 0.001822461 9 1 0.000004725 0.000009900 -0.000673935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003826774 RMS 0.000921142 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 87 basis functions, 180 primitive gaussians, 87 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0947469484 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 276.0947469484 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -664.302216992 A.U. after 9 cycles Convg = 0.5276D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 87 NOA= 25 NOB= 25 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 35.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13707 -19.21236 -19.15850 -19.15651 -10.24147 Alpha occ. eigenvalues -- -8.16157 -6.12764 -6.12502 -6.12427 -1.14606 Alpha occ. eigenvalues -- -1.04394 -1.01498 -0.79197 -0.65357 -0.54790 Alpha occ. eigenvalues -- -0.51373 -0.48641 -0.45712 -0.44678 -0.44270 Alpha occ. eigenvalues -- -0.38333 -0.35286 -0.32734 -0.32160 -0.30012 Alpha virt. eigenvalues -- 0.02389 0.04740 0.08019 0.08722 0.09572 Alpha virt. eigenvalues -- 0.10330 0.16075 0.17947 0.34744 0.35298 Alpha virt. eigenvalues -- 0.40593 0.40901 0.49831 0.52127 0.54407 Alpha virt. eigenvalues -- 0.67231 0.70134 0.74935 0.80511 0.82255 Alpha virt. eigenvalues -- 0.83851 0.84461 0.84545 0.92372 0.94022 Alpha virt. eigenvalues -- 0.94962 1.00556 1.01023 1.02112 1.09917 Alpha virt. eigenvalues -- 1.12644 1.18800 1.20500 1.24135 1.38933 Alpha virt. eigenvalues -- 1.40252 1.66260 1.66744 1.67294 1.70708 Alpha virt. eigenvalues -- 1.75612 1.76039 1.79468 1.79993 1.82714 Alpha virt. eigenvalues -- 1.86424 2.02290 2.06461 2.11264 2.15446 Alpha virt. eigenvalues -- 2.20438 2.22548 2.24307 2.31622 2.49751 Alpha virt. eigenvalues -- 2.73951 2.80784 3.67128 3.81345 3.85265 Alpha virt. eigenvalues -- 3.97111 4.18542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.575294 0.352331 0.354574 0.354839 0.202138 -0.050894 2 H 0.352331 0.474456 -0.017327 -0.019302 -0.013919 0.001074 3 H 0.354574 -0.017327 0.450910 -0.016225 -0.011626 0.002637 4 H 0.354839 -0.019302 -0.016225 0.457466 -0.013877 0.001045 5 S 0.202138 -0.013919 -0.011626 -0.013877 13.585241 0.160004 6 O -0.050894 0.001074 0.002637 0.001045 0.160004 8.394728 7 O -0.059779 0.000960 0.000900 0.001616 0.456704 -0.046206 8 O -0.060116 0.001797 0.000924 0.000918 0.452234 -0.046147 9 H 0.003890 -0.000101 0.000093 -0.000098 0.001245 0.232951 7 8 9 1 C -0.059779 -0.060116 0.003890 2 H 0.000960 0.001797 -0.000101 3 H 0.000900 0.000924 0.000093 4 H 0.001616 0.000918 -0.000098 5 S 0.456704 0.452234 0.001245 6 O -0.046206 -0.046147 0.232951 7 O 8.179362 -0.046045 0.000448 8 O -0.046045 8.198304 0.000410 9 H 0.000448 0.000410 0.320101 Mulliken atomic charges: 1 1 C -0.672276 2 H 0.220030 3 H 0.235142 4 H 0.233617 5 S 1.181855 6 O -0.649192 7 O -0.487959 8 O -0.502279 9 H 0.441062 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016512 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 1.181855 6 O -0.208129 7 O -0.487959 8 O -0.502279 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.177137 2 H 0.046018 3 H 0.059253 4 H 0.056902 5 S 2.016111 6 O -0.789294 7 O -0.749561 8 O -0.770513 9 H 0.308221 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014964 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 S 2.016111 6 O -0.481073 7 O -0.749561 8 O -0.770513 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 420.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9327 Y= 2.1097 Z= 0.1672 Tot= 2.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4136 YY= -37.2050 ZZ= -41.2698 XY= 4.2297 XZ= -0.0384 YZ= -0.0696 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2159 YY= -1.5755 ZZ= -5.6403 XY= 4.2297 XZ= -0.0384 YZ= -0.0696 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8268 YYY= 2.2554 ZZZ= 0.4619 XYY= 3.2899 XXY= 7.7612 XXZ= 0.2905 XZZ= -3.3367 YZZ= 3.5941 YYZ= 0.1718 XYZ= -0.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.1448 YYYY= -152.3525 ZZZZ= -151.7603 XXXY= 14.0856 XXXZ= -0.4407 YYYX= 8.2034 YYYZ= -0.0775 ZZZX= -0.0103 ZZZY= -0.2665 XXYY= -47.0755 XXZZ= -55.8086 YYZZ= -52.7841 XXYZ= -0.1104 YYXZ= 0.0090 ZZXY= 4.0222 N-N= 2.760947469484D+02 E-N=-2.122172393319D+03 KE= 6.604602002073D+02 Exact polarizability: 38.600 0.544 34.067 0.055 0.020 34.769 Approx polarizability: 50.426 -1.522 52.012 0.118 -0.042 60.128 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130218 0.000095047 -0.000243249 2 1 -0.000033100 -0.000075352 0.000063186 3 1 0.000023292 -0.000005539 0.000223047 4 1 0.000043001 0.000061784 0.000060172 5 16 0.000149618 -0.000154063 0.003810589 6 8 -0.000006577 -0.000057600 -0.001096719 7 8 -0.000269911 0.000317132 -0.001818132 8 8 0.000220279 -0.000191896 -0.001667637 9 1 0.000003616 0.000010488 0.000668744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810589 RMS 0.000917346 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.6349029594D-04 Isotropic polarizability= 35.81 Bohr**3. 1 2 3 1 0.386004D+02 2 0.544029D+00 0.340667D+02 3 0.243207D-02 0.312767D-02 0.347683D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.2718746912D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 25 D= 4.7334458063D-04 Max difference in off-diagonal hyperpolarizabilities= 4.4327858681D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.421973D+00 K= 2 block: 1 2 1 0.232793D+02 2 -0.112031D+02 0.201800D+02 K= 3 block: 1 2 3 1 -0.176685D-01 2 -0.227755D-02 0.669583D-01 3 -0.278752D+02 -0.915859D+01 -0.491205D-01 Full mass-weighted force constant matrix: Low frequencies --- -211.8342 -27.4485 -15.6437 -9.2193 0.0027 0.0029 Low frequencies --- 0.0032 10.5808 313.1026 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.5560938 15.1053393 3271.4077821 Diagonal vibrational hyperpolarizability: -36.1359697 12.1376008 1.5680103 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 -- -211.8320 -27.0670 313.1025 Red. masses -- 1.0298 1.1553 3.7510 Frc consts -- 0.0272 0.0005 0.2167 IR Inten -- 3.2539 88.6852 12.2827 Raman Activ -- 0.1901 4.4531 0.6107 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.26 2 1 0.04 0.49 -0.27 0.00 0.09 -0.07 -0.30 0.02 0.38 3 1 0.00 0.00 0.58 0.00 0.00 0.10 0.00 0.00 0.36 4 1 -0.04 -0.49 -0.27 0.00 -0.09 -0.07 0.31 -0.02 0.38 5 16 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.07 6 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.14 7 8 -0.01 0.02 0.01 0.05 0.05 0.00 -0.22 -0.04 -0.01 8 8 0.01 -0.02 0.01 -0.05 -0.05 0.00 0.22 0.04 -0.01 9 1 0.00 0.00 -0.20 0.00 0.00 0.98 0.00 0.00 0.44 4 5 6 A A A Frequencies -- 320.7871 451.9526 462.9077 Red. masses -- 3.9411 7.9874 6.6913 Frc consts -- 0.2389 0.9613 0.8448 IR Inten -- 6.4949 35.7856 34.5052 Raman Activ -- 0.8935 2.3575 5.8983 Depolar (P) -- 0.6574 0.7500 0.7500 Depolar (U) -- 0.7933 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.28 0.00 0.00 0.00 0.09 0.19 -0.08 0.00 2 1 -0.11 0.40 0.00 -0.34 -0.01 0.24 0.32 -0.21 0.01 3 1 0.39 0.34 0.00 0.00 0.00 0.18 -0.15 -0.15 0.00 4 1 -0.10 0.40 0.00 0.34 0.01 0.24 0.32 -0.21 -0.01 5 16 0.02 -0.07 0.00 0.00 0.00 -0.19 0.11 0.14 0.00 6 8 -0.28 0.02 0.00 0.00 0.00 0.44 -0.05 0.29 0.00 7 8 0.11 -0.09 -0.04 -0.06 0.30 -0.07 -0.17 -0.25 -0.09 8 8 0.12 -0.09 0.04 0.06 -0.30 -0.06 -0.17 -0.25 0.09 9 1 -0.30 0.30 0.01 0.00 0.00 -0.44 -0.06 0.55 0.00 7 8 9 A A A Frequencies -- 496.1755 700.9382 771.7731 Red. masses -- 7.8016 6.4584 6.4221 Frc consts -- 1.1316 1.8695 2.2538 IR Inten -- 31.5864 28.8032 186.4031 Raman Activ -- 6.6102 23.0758 3.3011 Depolar (P) -- 0.5964 0.0265 0.7449 Depolar (U) -- 0.7472 0.0517 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.00 0.00 0.41 -0.02 0.00 -0.22 0.10 0.00 2 1 0.24 0.10 0.00 0.44 -0.08 0.02 -0.03 -0.13 0.03 3 1 0.55 0.03 0.00 0.19 -0.07 0.00 -0.77 0.00 0.00 4 1 0.24 0.10 0.00 0.44 -0.08 -0.02 -0.03 -0.13 -0.03 5 16 0.13 -0.12 0.00 -0.15 0.14 0.00 0.23 0.17 0.00 6 8 -0.15 -0.07 0.00 -0.08 -0.29 0.00 -0.12 -0.36 0.00 7 8 -0.21 0.14 0.26 0.00 0.04 -0.18 -0.05 -0.02 0.02 8 8 -0.21 0.14 -0.26 0.00 0.04 0.18 -0.05 -0.03 -0.02 9 1 -0.17 0.29 0.00 -0.08 -0.43 0.00 -0.15 0.23 0.00 10 11 12 A A A Frequencies -- 989.3045 992.1346 1130.8985 Red. masses -- 1.4249 1.2951 2.7635 Frc consts -- 0.8217 0.7511 2.0823 IR Inten -- 33.8206 0.8634 27.0667 Raman Activ -- 3.3350 4.6303 8.4055 Depolar (P) -- 0.3835 0.7500 0.2796 Depolar (U) -- 0.5544 0.8571 0.4370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.00 0.00 0.00 0.14 0.01 -0.02 0.00 2 1 -0.38 0.28 -0.07 0.65 0.01 -0.15 -0.02 0.05 -0.02 3 1 0.72 0.02 0.00 0.00 0.00 -0.26 0.15 0.01 0.00 4 1 -0.37 0.28 0.07 -0.66 0.00 -0.15 -0.02 0.05 0.02 5 16 0.04 0.04 0.00 0.00 0.00 -0.01 -0.03 0.12 0.00 6 8 0.00 -0.03 0.00 0.00 0.00 0.01 -0.06 0.03 0.00 7 8 -0.03 0.00 -0.05 -0.03 0.02 -0.03 0.05 -0.09 0.17 8 8 -0.03 0.01 0.05 0.02 -0.02 -0.03 0.05 -0.10 -0.17 9 1 0.00 -0.03 0.00 0.00 0.00 0.02 0.01 -0.93 0.00 13 14 15 A A A Frequencies -- 1209.1334 1350.0296 1368.8450 Red. masses -- 1.7262 15.2285 1.2053 Frc consts -- 1.4870 16.3529 1.3306 IR Inten -- 224.2109 247.9202 18.3310 Raman Activ -- 3.0366 4.1853 0.4687 Depolar (P) -- 0.2305 0.7500 0.6225 Depolar (U) -- 0.3747 0.8571 0.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 -0.09 -0.13 0.02 0.00 2 1 -0.05 -0.03 0.05 -0.19 -0.15 0.09 0.51 -0.18 -0.16 3 1 -0.21 -0.01 0.00 0.00 0.00 0.37 0.56 0.14 0.00 4 1 -0.05 -0.03 -0.05 0.19 0.15 0.09 0.51 -0.18 0.16 5 16 0.08 -0.05 0.00 0.00 0.00 0.47 0.01 0.00 0.00 6 8 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 7 8 -0.04 0.04 -0.08 -0.14 0.19 -0.44 -0.01 0.01 -0.01 8 8 -0.04 0.04 0.08 0.14 -0.19 -0.44 -0.01 0.01 0.01 9 1 0.01 -0.95 0.00 0.00 0.00 0.09 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1480.5901 1485.2828 3101.0669 Red. masses -- 1.0535 1.0484 1.0290 Frc consts -- 1.3607 1.3627 5.8304 IR Inten -- 4.2033 7.5082 0.1009 Raman Activ -- 12.1157 12.7826 88.5261 Depolar (P) -- 0.7500 0.7500 0.0043 Depolar (U) -- 0.8571 0.8571 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.01 -0.06 0.00 0.04 0.00 0.00 2 1 0.24 -0.42 0.07 0.24 0.48 -0.38 -0.20 -0.26 -0.49 3 1 0.00 0.00 0.72 -0.33 -0.10 0.00 -0.10 0.55 0.00 4 1 -0.24 0.41 0.07 0.24 0.48 0.38 -0.20 -0.26 0.49 5 16 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3205.4224 3208.9108 3689.9942 Red. masses -- 1.1079 1.1072 1.0654 Frc consts -- 6.7068 6.7171 8.5474 IR Inten -- 0.1811 0.6295 93.5349 Raman Activ -- 53.6373 49.9729 95.5308 Depolar (P) -- 0.7500 0.7496 0.3139 Depolar (U) -- 0.8571 0.8569 0.4779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.01 -0.09 0.00 0.00 0.00 0.00 2 1 0.25 0.31 0.57 0.14 0.16 0.34 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 -0.15 0.81 0.00 0.00 0.00 0.00 4 1 -0.26 -0.31 0.58 0.14 0.16 -0.32 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 -0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 95.98812 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 386.88794 412.80726 422.65755 X 0.97789 0.20914 -0.00034 Y -0.20914 0.97789 -0.00051 Z 0.00023 0.00057 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22387 0.20982 0.20493 Rotational constants (GHZ): 4.66476 4.37187 4.26998 2 imaginary frequencies ignored. Zero-point vibrational energy 159876.4 (Joules/Mol) 38.21138 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 450.48 461.54 650.26 666.02 713.89 (Kelvin) 1008.49 1110.41 1423.39 1427.46 1627.11 1739.67 1942.39 1969.46 2130.24 2136.99 4461.74 4611.88 4616.90 5309.07 Zero-point correction= 0.060894 (Hartree/Particle) Thermal correction to Energy= 0.065609 Thermal correction to Enthalpy= 0.066553 Thermal correction to Gibbs Free Energy= 0.032785 Sum of electronic and zero-point Energies= -664.241261 Sum of electronic and thermal Energies= -664.236546 Sum of electronic and thermal Enthalpies= -664.235601 Sum of electronic and thermal Free Energies= -664.269370 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.170 16.348 71.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.596 Rotational 0.889 2.981 25.715 Vibrational 39.393 10.386 5.761 Vibration 1 0.701 1.649 1.346 Vibration 2 0.706 1.634 1.306 Vibration 3 0.811 1.357 0.790 Vibration 4 0.821 1.332 0.758 Vibration 5 0.852 1.259 0.668 Q Log10(Q) Ln(Q) Total Bot 0.831930D-15 -15.079913 -34.722784 Total V=0 0.849554D+13 12.929191 29.770562 Vib (Bot) 0.241990D-27 -27.616202 -63.588654 Vib (Bot) 1 0.602842D+00 -0.219797 -0.506101 Vib (Bot) 2 0.585728D+00 -0.232304 -0.534900 Vib (Bot) 3 0.378835D+00 -0.421550 -0.970656 Vib (Bot) 4 0.366549D+00 -0.435868 -1.003623 Vib (Bot) 5 0.332363D+00 -0.478388 -1.101529 Vib (V=0) 0.247117D+01 0.392903 0.904691 Vib (V=0) 1 0.128321D+01 0.108298 0.249365 Vib (V=0) 2 0.127012D+01 0.103843 0.239108 Vib (V=0) 3 0.112731D+01 0.052043 0.119833 Vib (V=0) 4 0.111997D+01 0.049205 0.113299 Vib (V=0) 5 0.110039D+01 0.041546 0.095662 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369642D+08 7.567781 17.425461 Rotational 0.930051D+05 4.968507 11.440410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129080 -0.000093374 0.000020215 2 1 -0.000005003 0.000006057 -0.000008899 3 1 -0.000014965 0.000016202 -0.000011891 4 1 -0.000007044 0.000008869 0.000013563 5 16 -0.000194857 0.000094330 -0.000003603 6 8 -0.000053121 -0.000019576 0.000025305 7 8 0.000092388 0.000044695 0.000055652 8 8 0.000045252 -0.000064113 -0.000086520 9 1 0.000008270 0.000006909 -0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194857 RMS 0.000062361 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000129( 1) -0.000093( 10) 0.000020( 19) 2 H -0.000005( 2) 0.000006( 11) -0.000009( 20) 3 H -0.000015( 3) 0.000016( 12) -0.000012( 21) 4 H -0.000007( 4) 0.000009( 13) 0.000014( 22) 5 S -0.000195( 5) 0.000094( 14) -0.000004( 23) 6 O -0.000053( 6) -0.000020( 15) 0.000025( 24) 7 O 0.000092( 7) 0.000045( 16) 0.000056( 25) 8 O 0.000045( 8) -0.000064( 17) -0.000087( 26) 9 H 0.000008( 9) 0.000007( 18) -0.000004( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000194857 RMS 0.000062361 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 --- -0.00202 -0.00004 0.01693 0.02192 0.04000 Eigenvalues --- 0.05417 0.06788 0.07065 0.10481 0.10933 Eigenvalues --- 0.15716 0.17048 0.19554 0.34000 0.46656 Eigenvalues --- 0.61072 0.80967 0.81929 0.95967 1.08535 Eigenvalues --- 1.58694 Eigenvalue 1 out of range, new value = 0.002016 Eigenvector: 1 X1 0.00003 Y1 -0.00006 Z1 0.00007 X2 -0.47205 Y2 -0.28342 Z2 -0.01129 X3 0.12369 Y3 0.32096 Z3 0.45755 X4 0.35556 Y4 -0.01941 Z4 -0.42014 X5 0.00312 Y5 0.00822 Z5 0.01174 X6 -0.02440 Y6 -0.06375 Z6 -0.09107 X7 -0.08440 Y7 0.02194 Z7 0.09023 X8 0.11283 Y8 0.05259 Z8 0.01597 X9 -0.03120 Y9 -0.08135 Z9 -0.11606 Eigenvalue 2 out of range, new value = 0.000037 Eigenvector: 1 X1 0.00058 Y1 0.00160 Z1 0.00234 X2 0.06070 Y2 -0.01570 Z2 0.00747 X3 -0.01644 Y3 -0.04262 Z3 -0.06062 X4 -0.05643 Y4 0.02720 Z4 0.00907 X5 0.01487 Y5 0.03876 Z5 0.05527 X6 0.03825 Y6 0.10130 Z6 0.14378 X7 0.09413 Y7 0.14315 Z7 -0.08148 X8 -0.07878 Y8 -0.10381 Z8 0.13782 X9 -0.20035 Y9 -0.52564 Z9 -0.74877 Angle between quadratic step and forces= 82.04 degrees. Linear search not attempted -- first point. TrRot= -0.000151 -0.000047 -0.000091 0.358940 -0.000257 -0.358813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.36245 0.00013 0.00000 0.00042 0.00025 1.36270 Y1 -2.51562 -0.00009 0.00000 -0.00023 -0.00023 -2.51585 Z1 1.39659 0.00002 0.00000 0.00004 0.00005 1.39664 X2 1.20604 -0.00001 0.00000 0.00299 0.00231 1.20835 Y2 -2.34271 0.00001 0.00000 0.00144 0.00123 -2.34147 Z2 3.44438 -0.00001 0.00000 0.00008 0.00007 3.44445 X3 3.33304 -0.00001 0.00000 -0.00051 -0.00055 3.33249 Y3 -2.42676 0.00002 0.00000 -0.00123 -0.00092 -2.42768 Z3 0.80157 -0.00001 0.00000 -0.00295 -0.00246 0.79911 X4 0.47158 -0.00001 0.00000 -0.00157 -0.00135 0.47023 Y4 -4.24914 0.00001 0.00000 -0.00015 -0.00021 -4.24935 Z4 0.72641 0.00001 0.00000 0.00253 0.00217 0.72858 X5 -0.33142 -0.00019 0.00000 -0.00041 -0.00057 -0.33200 Y5 0.11110 0.00009 0.00000 0.00004 -0.00006 0.11105 Z5 0.01108 0.00000 0.00000 0.00004 -0.00012 0.01095 X6 2.10749 -0.00005 0.00000 -0.00002 0.00002 2.10751 Y6 1.34659 -0.00002 0.00000 0.00000 0.00036 1.34695 Z6 -1.50701 0.00003 0.00000 0.00090 0.00144 -1.50557 X7 -2.15155 0.00009 0.00000 0.00047 0.00087 -2.15069 Y7 -0.79392 0.00004 0.00000 0.00041 0.00026 -0.79366 Z7 -1.85464 0.00006 0.00000 -0.00072 -0.00141 -1.85605 X8 -1.12779 0.00005 0.00000 -0.00078 -0.00164 -1.12943 Y8 1.88361 -0.00006 0.00000 -0.00020 -0.00057 1.88305 Z8 1.96983 -0.00009 0.00000 -0.00018 -0.00037 1.96946 X9 1.49232 0.00001 0.00000 0.00059 0.00066 1.49297 Y9 2.84437 0.00001 0.00000 -0.00023 0.00013 2.84450 Z9 -2.39461 0.00000 0.00000 0.00011 0.00063 -2.39398 Item Value Threshold Converged? 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 15 minutes 10.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:37:32 2010.