Entering Gaussian System, Link 0=g03 Input=d0004.gjf Output=d0004.log Initial command: l1.exe .\gxx.inp d0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5428. 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; ------------ 4-Thiazolone ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.2462 -0.0001 -0.98338 C -1.16646 0.00007 0.78611 N -0.03614 -0.00004 1.3909 C 1.04326 -0.00061 0.4688 C 0.57683 0.00009 -1.01142 H 0.95814 0.88894 -1.51971 O 2.2079 0.00043 0.7811 H -2.10928 0.00042 1.32829 H 0.95831 -0.88822 -1.52052 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 16 0 -1.246200 -0.000097 -0.983382 2 6 0 -1.166463 0.000069 0.786108 3 7 0 -0.036138 -0.000044 1.390905 4 6 0 1.043263 -0.000605 0.468797 5 6 0 0.576829 0.000090 -1.011417 6 1 0 0.958139 0.888940 -1.519708 7 8 0 2.207903 0.000425 0.781099 8 1 0 -2.109283 0.000417 1.328289 9 1 0 0.958311 -0.888216 -1.520524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.771285 0.000000 3 N 2.664861 1.281957 0.000000 4 C 2.711174 2.232392 1.419644 0.000000 5 C 1.823244 2.504029 2.479290 1.551966 0.000000 6 H 2.436625 3.258958 3.201647 2.180066 1.092616 7 O 3.878687 3.374369 2.325420 1.205785 2.423534 8 H 2.467536 1.087599 2.074091 3.267610 3.562221 9 H 2.436625 3.259488 3.202217 2.180016 1.092614 6 7 8 9 6 H 0.000000 7 O 2.764973 0.000000 8 H 4.278976 4.351725 0.000000 9 H 1.777156 2.765616 4.279665 0.000000 Stoichiometry C3H3NOS Framework group C1[X(C3H3NOS)] 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 16 0 1.545812 -0.361274 -0.000011 2 6 0 0.722371 1.206972 0.000122 3 7 0 -0.557798 1.274670 -0.000065 4 6 0 -1.143603 -0.018474 -0.000672 5 6 0 -0.092858 -1.160635 0.000074 6 1 0 -0.222351 -1.782738 0.888910 7 8 0 -2.330659 -0.230170 0.000288 8 1 0 1.345815 2.098144 0.000514 9 1 0 -0.222057 -1.783533 -0.888246 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8542726 2.6143094 1.9153187 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 2.921161449605 -0.682708140022 -0.000020616917 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 S1 Shell 2 SP 6 bf 2 - 5 2.921161449605 -0.682708140022 -0.000020616917 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 S1 Shell 3 SP 3 bf 6 - 9 2.921161449605 -0.682708140022 -0.000020616917 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 S1 Shell 4 SP 1 bf 10 - 13 2.921161449605 -0.682708140022 -0.000020616917 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 2.921161449605 -0.682708140022 -0.000020616917 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 1.365082446322 2.280846265677 0.000231113454 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 C2 Shell 7 SP 3 bf 21 - 24 1.365082446322 2.280846265677 0.000231113454 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 C2 Shell 8 SP 1 bf 25 - 28 1.365082446322 2.280846265677 0.000231113454 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 1.365082446322 2.280846265677 0.000231113454 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 10 S 6 bf 35 - 35 -1.054085370004 2.408776853797 -0.000122247916 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 11 SP 3 bf 36 - 39 -1.054085370004 2.408776853797 -0.000122247916 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 12 SP 1 bf 40 - 43 -1.054085370004 2.408776853797 -0.000122247916 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 13 D 1 bf 44 - 49 -1.054085370004 2.408776853797 -0.000122247916 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -2.161096283753 -0.034910052673 -0.001269616221 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 C4 Shell 15 SP 3 bf 51 - 54 -2.161096283753 -0.034910052673 -0.001269616221 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 C4 Shell 16 SP 1 bf 55 - 58 -2.161096283753 -0.034910052673 -0.001269616221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -2.161096283753 -0.034910052673 -0.001269616221 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -0.175476577025 -2.193282361779 0.000139920666 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 C5 Shell 19 SP 3 bf 66 - 69 -0.175476577025 -2.193282361779 0.000139920666 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 C5 Shell 20 SP 1 bf 70 - 73 -0.175476577025 -2.193282361779 0.000139920666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -0.175476577025 -2.193282361779 0.000139920666 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 -0.420182439437 -3.368886149857 1.679797371291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 -0.420182439437 -3.368886149857 1.679797371291 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 24 S 6 bf 82 - 82 -4.404307012529 -0.434959106964 0.000543660617 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 25 SP 3 bf 83 - 86 -4.404307012529 -0.434959106964 0.000543660617 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 26 SP 1 bf 87 - 90 -4.404307012529 -0.434959106964 0.000543660617 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 27 D 1 bf 91 - 96 -4.404307012529 -0.434959106964 0.000543660617 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 97 - 97 2.543222050925 3.964917499735 0.000971186826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 98 - 98 2.543222050925 3.964917499735 0.000971186826 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 99 - 99 -0.419626628178 -3.370389337744 -1.678540744380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 100 - 100 -0.419626628178 -3.370389337744 -1.678540744380 0.1612777588D+00 0.1000000000D+01 There are 100 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. 100 basis functions, 204 primitive gaussians, 100 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6914607733 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 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) (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) (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) = -644.276619355 A.U. after 16 cycles Convg = 0.8244D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 100 NOA= 26 NOB= 26 NVA= 74 NVB= 74 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. 25 vectors were produced by pass 5. 7 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 169 with in-core refinement. Isotropic polarizability for W= 0.000000 52.52 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.92090 -19.15325 -14.35637 -10.31524 -10.29339 Alpha occ. eigenvalues -- -10.24940 -7.98338 -5.94765 -5.94435 -5.93906 Alpha occ. eigenvalues -- -1.06506 -0.96606 -0.81673 -0.73429 -0.63468 Alpha occ. eigenvalues -- -0.55611 -0.50795 -0.49185 -0.45351 -0.41708 Alpha occ. eigenvalues -- -0.40667 -0.39737 -0.36273 -0.30233 -0.27236 Alpha occ. eigenvalues -- -0.26738 Alpha virt. eigenvalues -- -0.07241 -0.00906 0.02899 0.06088 0.10473 Alpha virt. eigenvalues -- 0.12103 0.14192 0.18785 0.23814 0.29336 Alpha virt. eigenvalues -- 0.29964 0.34561 0.35874 0.37749 0.40056 Alpha virt. eigenvalues -- 0.49372 0.51891 0.53437 0.57292 0.60217 Alpha virt. eigenvalues -- 0.60856 0.62389 0.66598 0.72524 0.73713 Alpha virt. eigenvalues -- 0.78131 0.79293 0.80893 0.84661 0.84723 Alpha virt. eigenvalues -- 0.86304 0.90375 0.92585 0.94850 0.96074 Alpha virt. eigenvalues -- 0.97361 1.00410 1.04890 1.09157 1.23454 Alpha virt. eigenvalues -- 1.35123 1.36995 1.42824 1.43295 1.49312 Alpha virt. eigenvalues -- 1.64078 1.68948 1.73841 1.74608 1.78037 Alpha virt. eigenvalues -- 1.79078 1.84457 1.94584 1.96580 2.10406 Alpha virt. eigenvalues -- 2.13659 2.17886 2.22627 2.27401 2.32853 Alpha virt. eigenvalues -- 2.42338 2.46090 2.57550 2.63311 2.67556 Alpha virt. eigenvalues -- 2.88053 2.98390 3.09296 3.87690 3.94174 Alpha virt. eigenvalues -- 3.98897 4.15590 4.22081 4.53908 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.92090 -19.15325 -14.35637 -10.31524 -10.29339 1 1 S 1S 0.99611 0.00000 0.00000 -0.00001 -0.00001 2 2S 0.01487 0.00003 0.00000 -0.00006 -0.00004 3 2PX -0.00009 0.00001 -0.00001 -0.00005 0.00002 4 2PY 0.00002 0.00000 0.00001 0.00002 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02415 0.00007 0.00011 -0.00024 -0.00009 7 3PX 0.00015 -0.00013 0.00004 0.00042 -0.00023 8 3PY -0.00002 0.00004 -0.00007 -0.00017 0.00012 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00287 0.00039 -0.00035 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0.00331 -0.00038 100 2S 0.00218 0.00001 0.00005 0.00063 -0.00507 81 82 83 84 85 81 2S 0.10207 82 7 O 1S 0.00000 2.07878 83 2S 0.00006 -0.04277 0.50605 84 2PX -0.00007 0.00000 0.00000 0.61510 85 2PY 0.00008 0.00000 0.00000 0.00000 0.81118 86 2PZ -0.00018 0.00000 0.00000 0.00000 0.00000 87 3S 0.00039 -0.04047 0.45077 0.00000 0.00000 88 3PX -0.00033 0.00000 0.00000 0.16246 0.00000 89 3PY 0.00057 0.00000 0.00000 0.00000 0.26964 90 3PZ -0.00110 0.00000 0.00000 0.00000 0.00000 91 4XX -0.00003 -0.00034 -0.00614 0.00000 0.00000 92 4YY 0.00001 -0.00038 -0.00615 0.00000 0.00000 93 4ZZ 0.00000 -0.00046 -0.00346 0.00000 0.00000 94 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00005 0.00000 0.00000 0.00000 0.00000 99 9 H 1S -0.00506 0.00000 0.00000 0.00000 0.00000 100 2S -0.01327 0.00000 0.00006 -0.00007 0.00008 86 87 88 89 90 86 2PZ 0.56501 87 3S 0.00000 0.76792 88 3PX 0.00000 0.00000 0.17519 89 3PY 0.00000 0.00000 0.00000 0.35848 90 3PZ 0.18168 0.00000 0.00000 0.00000 0.23438 91 4XX 0.00000 -0.01791 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00909 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00442 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 -0.00005 -0.00004 0.00000 99 9 H 1S 0.00000 -0.00003 -0.00006 -0.00007 -0.00018 100 2S -0.00018 0.00039 -0.00032 0.00057 -0.00110 91 92 93 94 95 91 4XX 0.00328 92 4YY -0.00004 0.00070 93 4ZZ -0.00008 0.00015 0.00038 94 4XY 0.00000 0.00000 0.00000 0.00184 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00220 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00003 0.00001 0.00000 -0.00001 -0.00002 96 97 98 99 100 96 4YZ 0.00005 97 8 H 1S 0.00000 0.21414 98 2S 0.00000 0.09374 0.11295 99 9 H 1S 0.00000 0.00000 0.00000 0.20858 100 2S 0.00000 0.00000 -0.00005 0.08859 0.10212 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98827 3 2PX 1.98857 4 2PY 1.98749 5 2PZ 1.99157 6 3S 1.42337 7 3PX 0.97445 8 3PY 0.83849 9 3PZ 1.19885 10 4S 0.46013 11 4PX 0.20580 12 4PY 0.12762 13 4PZ 0.58629 14 5XX 0.00541 15 5YY 0.01154 16 5ZZ -0.02287 17 5XY 0.02819 18 5XZ 0.00568 19 5YZ 0.00659 20 2 C 1S 1.99201 21 2S 0.73427 22 2PX 0.76126 23 2PY 0.71383 24 2PZ 0.50383 25 3S 0.53578 26 3PX 0.17186 27 3PY 0.27057 28 3PZ 0.36702 29 4XX 0.01153 30 4YY 0.00878 31 4ZZ -0.02682 32 4XY 0.02665 33 4XZ 0.01185 34 4YZ 0.00333 35 3 N 1S 1.99231 36 2S 0.81782 37 2PX 0.83481 38 2PY 0.87850 39 2PZ 0.69312 40 3S 0.97715 41 3PX 0.26578 42 3PY 0.43065 43 3PZ 0.47289 44 4XX -0.00292 45 4YY -0.00868 46 4ZZ -0.01696 47 4XY 0.00963 48 4XZ 0.00773 49 4YZ 0.00387 50 4 C 1S 1.99217 51 2S 0.73480 52 2PX 0.75267 53 2PY 0.68388 54 2PZ 0.50197 55 3S 0.30508 56 3PX 0.03807 57 3PY 0.10026 58 3PZ 0.28588 59 4XX 0.01611 60 4YY 0.00072 61 4ZZ -0.02892 62 4XY 0.04611 63 4XZ 0.01790 64 4YZ 0.00682 65 5 C 1S 1.99209 66 2S 0.68451 67 2PX 0.61058 68 2PY 0.72528 69 2PZ 0.74942 70 3S 0.68939 71 3PX 0.29585 72 3PY 0.34848 73 3PZ 0.41113 74 4XX -0.00322 75 4YY 0.00104 76 4ZZ 0.00871 77 4XY 0.00843 78 4XZ 0.00435 79 4YZ 0.01056 80 6 H 1S 0.51628 81 2S 0.25622 82 7 O 1S 1.99246 83 2S 0.90967 84 2PX 0.93563 85 2PY 1.12022 86 2PZ 0.81114 87 3S 1.04206 88 3PX 0.43385 89 3PY 0.65689 90 3PZ 0.52653 91 4XX -0.00033 92 4YY -0.01487 93 4ZZ -0.00888 94 4XY 0.00749 95 4XZ 0.01084 96 4YZ 0.00032 97 8 H 1S 0.52467 98 2S 0.27154 99 9 H 1S 0.51630 100 2S 0.25628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.550034 0.244196 -0.048912 -0.067486 0.250352 -0.035845 2 C 0.244196 5.062922 0.461272 -0.038109 -0.017834 0.000623 3 N -0.048912 0.461272 6.887761 0.312553 -0.152847 0.003222 4 C -0.067486 -0.038109 0.312553 4.420224 0.263098 -0.014162 5 C 0.250352 -0.017834 -0.152847 0.263098 5.562757 0.355688 6 H -0.035845 0.000623 0.003222 -0.014162 0.355688 0.487793 7 O 0.003116 0.004275 -0.073512 0.586656 -0.081978 -0.000976 8 H -0.055536 0.367762 -0.037065 0.004901 0.001769 -0.000053 9 H -0.035818 0.000630 0.003224 -0.014138 0.355595 -0.023783 7 8 9 1 S 0.003116 -0.055536 -0.035818 2 C 0.004275 0.367762 0.000630 3 N -0.073512 -0.037065 0.003224 4 C 0.586656 0.004901 -0.014138 5 C -0.081978 0.001769 0.355595 6 H -0.000976 -0.000053 -0.023783 7 O 7.986486 -0.000078 -0.000960 8 H -0.000078 0.514566 -0.000053 9 H -0.000960 -0.000053 0.487881 Mulliken atomic charges: 1 1 S 0.195899 2 C -0.085737 3 N -0.355697 4 C 0.546463 5 C -0.536599 6 H 0.227493 7 O -0.423028 8 H 0.203787 9 H 0.227421 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.195899 2 C 0.118050 3 N -0.355697 4 C 0.546463 5 C -0.081686 6 H 0.000000 7 O -0.423028 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.232783 2 C 0.656690 3 N -0.761925 4 C 0.917130 5 C -0.031770 6 H 0.045171 7 O -0.684813 8 H 0.047111 9 H 0.045188 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.232783 2 C 0.703802 3 N -0.761925 4 C 0.917130 5 C 0.058589 6 H 0.000000 7 O -0.684813 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2359 Y= -1.0301 Z= -0.0007 Tot= 3.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1854 YY= -37.9970 ZZ= -40.2634 XY= 3.9078 XZ= 0.0029 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7034 YY= 4.4849 ZZ= 2.2185 XY= 3.9078 XZ= 0.0029 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6649 YYY= -5.3567 ZZZ= 0.0026 XYY= 6.4614 XXY= 5.3314 XXZ= -0.0031 XZZ= -5.4444 YZZ= -2.1578 YYZ= 0.0030 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.4191 YYYY= -223.8891 ZZZZ= -47.8557 XXXY= 5.2811 XXXZ= 0.0060 YYYX= 17.6246 YYYZ= 0.0069 ZZZX= -0.0025 ZZZY= -0.0029 XXYY= -114.2119 XXZZ= -88.9270 YYZZ= -44.3803 XXYZ= 0.0014 YYXZ= 0.0013 ZZXY= 2.1742 N-N= 2.716914607733D+02 E-N=-2.063386500301D+03 KE= 6.407712355404D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.92090 120.97864 2 (A)--O -19.15325 29.02619 3 (A)--O -14.35637 21.96017 4 (A)--O -10.31524 15.88648 5 (A)--O -10.29339 15.88251 6 (A)--O -10.24940 15.88373 7 (A)--O -7.98338 18.49905 8 (A)--O -5.94765 17.50362 9 (A)--O -5.94435 17.50424 10 (A)--O -5.93906 17.52477 11 (A)--O -1.06506 2.58583 12 (A)--O -0.96606 2.01778 13 (A)--O -0.81673 1.96437 14 (A)--O -0.73429 1.83246 15 (A)--O -0.63468 1.73831 16 (A)--O -0.55611 1.81113 17 (A)--O -0.50795 1.41819 18 (A)--O -0.49185 1.05228 19 (A)--O -0.45351 2.32129 20 (A)--O -0.41708 1.61684 21 (A)--O -0.40667 1.41235 22 (A)--O -0.39737 2.01363 23 (A)--O -0.36273 1.66249 24 (A)--O -0.30233 2.10523 25 (A)--O -0.27236 2.24429 26 (A)--O -0.26738 1.93975 27 (A)--V -0.07241 1.76935 28 (A)--V -0.00906 1.73767 29 (A)--V 0.02899 1.88184 30 (A)--V 0.06088 1.66620 31 (A)--V 0.10473 1.29337 32 (A)--V 0.12103 1.21059 33 (A)--V 0.14192 1.10259 34 (A)--V 0.18785 1.95780 35 (A)--V 0.23814 1.92356 36 (A)--V 0.29336 1.65350 37 (A)--V 0.29964 1.91978 38 (A)--V 0.34561 2.59609 39 (A)--V 0.35874 2.22802 40 (A)--V 0.37749 2.12518 41 (A)--V 0.40056 2.81118 42 (A)--V 0.49372 1.98576 43 (A)--V 0.51891 2.24740 44 (A)--V 0.53437 1.99347 45 (A)--V 0.57292 2.13152 46 (A)--V 0.60217 2.11070 47 (A)--V 0.60856 1.98454 48 (A)--V 0.62389 2.62114 49 (A)--V 0.66598 3.12329 50 (A)--V 0.72524 2.57014 51 (A)--V 0.73713 2.45888 52 (A)--V 0.78131 2.40500 53 (A)--V 0.79293 2.43186 54 (A)--V 0.80893 2.50827 55 (A)--V 0.84661 2.52502 56 (A)--V 0.84723 2.45965 57 (A)--V 0.86304 2.44862 58 (A)--V 0.90375 2.45272 59 (A)--V 0.92585 2.70903 60 (A)--V 0.94850 2.70995 61 (A)--V 0.96074 2.28904 62 (A)--V 0.97361 2.63355 63 (A)--V 1.00410 2.69368 64 (A)--V 1.04890 3.04137 65 (A)--V 1.09157 3.05888 66 (A)--V 1.23454 2.57642 67 (A)--V 1.35123 2.54107 68 (A)--V 1.36995 2.44385 69 (A)--V 1.42824 2.67815 70 (A)--V 1.43295 2.72123 71 (A)--V 1.49312 2.75399 72 (A)--V 1.64078 3.08784 73 (A)--V 1.68948 2.94129 74 (A)--V 1.73841 3.14834 75 (A)--V 1.74608 3.33925 76 (A)--V 1.78037 2.87354 77 (A)--V 1.79078 3.18114 78 (A)--V 1.84457 3.10796 79 (A)--V 1.94584 3.29428 80 (A)--V 1.96580 3.23110 81 (A)--V 2.10406 3.85995 82 (A)--V 2.13659 3.82132 83 (A)--V 2.17886 3.55134 84 (A)--V 2.22627 3.88711 85 (A)--V 2.27401 3.55177 86 (A)--V 2.32853 4.06330 87 (A)--V 2.42338 4.10727 88 (A)--V 2.46090 3.75535 89 (A)--V 2.57550 4.53833 90 (A)--V 2.63311 3.91030 91 (A)--V 2.67556 4.58286 92 (A)--V 2.88053 4.73061 93 (A)--V 2.98390 5.15030 94 (A)--V 3.09296 4.89499 95 (A)--V 3.87690 12.07486 96 (A)--V 3.94174 10.33904 97 (A)--V 3.98897 10.56482 98 (A)--V 4.15590 10.32635 99 (A)--V 4.22081 10.60719 100 (A)--V 4.53908 11.03931 Total kinetic energy from orbitals= 6.407712355404D+02 Exact polarizability: 72.950 0.032 54.683 -0.002 0.002 29.912 Approx polarizability: 140.866 -5.721 90.745 -0.009 0.001 46.105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000108632 0.000001395 -0.000132194 2 6 0.000363110 0.000001536 0.000278153 3 7 -0.000409895 -0.000083838 0.000035265 4 6 0.000146526 0.000266831 -0.000321202 5 6 -0.000089243 -0.000093743 0.000199512 6 1 0.000036892 -0.000002690 -0.000021652 7 8 -0.000196667 -0.000096791 -0.000002658 8 1 0.000011854 0.000002443 0.000017293 9 1 0.000028792 0.000004857 -0.000052516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409895 RMS 0.000163427 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000109( 1) 0.000001( 10) -0.000132( 19) 2 C 0.000363( 2) 0.000002( 11) 0.000278( 20) 3 N -0.000410( 3) -0.000084( 12) 0.000035( 21) 4 C 0.000147( 4) 0.000267( 13) -0.000321( 22) 5 C -0.000089( 5) -0.000094( 14) 0.000200( 23) 6 H 0.000037( 6) -0.000003( 15) -0.000022( 24) 7 O -0.000197( 7) -0.000097( 16) -0.000003( 25) 8 H 0.000012( 8) 0.000002( 17) 0.000017( 26) 9 H 0.000029( 9) 0.000005( 18) -0.000053( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000409895 RMS 0.000163427 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. 100 basis functions, 204 primitive gaussians, 100 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6914607733 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 271.6914607733 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) = -644.274343884 A.U. after 11 cycles Convg = 0.4917D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 100 NOA= 26 NOB= 26 NVA= 74 NVB= 74 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92250 -19.15169 -14.35705 -10.31395 -10.29436 Alpha occ. eigenvalues -- -10.24976 -7.98508 -5.94933 -5.94607 -5.94077 Alpha occ. eigenvalues -- -1.06323 -0.96634 -0.81774 -0.73496 -0.63518 Alpha occ. eigenvalues -- -0.55661 -0.50824 -0.49167 -0.45205 -0.41767 Alpha occ. eigenvalues -- -0.40609 -0.39824 -0.36251 -0.30245 -0.27089 Alpha occ. eigenvalues -- -0.26869 Alpha virt. eigenvalues -- -0.07251 -0.01167 0.02941 0.05918 0.10418 Alpha virt. eigenvalues -- 0.11770 0.14218 0.18706 0.23729 0.29247 Alpha virt. eigenvalues -- 0.29909 0.34167 0.35548 0.37584 0.39982 Alpha virt. eigenvalues -- 0.49349 0.51831 0.53296 0.57351 0.60271 Alpha virt. eigenvalues -- 0.60927 0.62406 0.66711 0.72611 0.73607 Alpha virt. eigenvalues -- 0.78128 0.79143 0.80873 0.84630 0.84659 Alpha virt. eigenvalues -- 0.86525 0.90459 0.92630 0.94693 0.95943 Alpha virt. eigenvalues -- 0.97233 1.00387 1.05144 1.09487 1.23458 Alpha virt. eigenvalues -- 1.35178 1.36992 1.42825 1.43328 1.49338 Alpha virt. eigenvalues -- 1.64192 1.68902 1.73959 1.74722 1.78235 Alpha virt. eigenvalues -- 1.79078 1.84611 1.94667 1.96637 2.10441 Alpha virt. eigenvalues -- 2.13597 2.17923 2.22571 2.27424 2.32838 Alpha virt. eigenvalues -- 2.42366 2.46076 2.57596 2.63494 2.67598 Alpha virt. eigenvalues -- 2.88150 2.98638 3.09402 3.87547 3.94220 Alpha virt. eigenvalues -- 3.98991 4.15577 4.22034 4.54036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.577128 0.239581 -0.048631 -0.068330 0.249423 -0.036050 2 C 0.239581 5.064859 0.463030 -0.036546 -0.019320 0.000658 3 N -0.048631 0.463030 6.884047 0.308509 -0.153439 0.003200 4 C -0.068330 -0.036546 0.308509 4.422194 0.261732 -0.013938 5 C 0.249423 -0.019320 -0.153439 0.261732 5.564276 0.356066 6 H -0.036050 0.000658 0.003200 -0.013938 0.356066 0.485659 7 O 0.003160 0.004305 -0.073253 0.587352 -0.081336 -0.001014 8 H -0.057151 0.367308 -0.037234 0.004966 0.001748 -0.000053 9 H -0.036022 0.000666 0.003202 -0.013915 0.355974 -0.023372 7 8 9 1 S 0.003160 -0.057151 -0.036022 2 C 0.004305 0.367308 0.000666 3 N -0.073253 -0.037234 0.003202 4 C 0.587352 0.004966 -0.013915 5 C -0.081336 0.001748 0.355974 6 H -0.001014 -0.000053 -0.023372 7 O 7.973707 -0.000078 -0.000998 8 H -0.000078 0.522089 -0.000053 9 H -0.000998 -0.000053 0.485748 Mulliken atomic charges: 1 1 S 0.176891 2 C -0.084542 3 N -0.349432 4 C 0.547975 5 C -0.535124 6 H 0.228844 7 O -0.411843 8 H 0.198460 9 H 0.228771 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.176891 2 C 0.113918 3 N -0.349432 4 C 0.547975 5 C -0.077510 6 H 0.000000 7 O -0.411843 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.251597 2 C 0.651800 3 N -0.750712 4 C 0.910884 5 C -0.027944 6 H 0.045943 7 O -0.666281 8 H 0.041948 9 H 0.045959 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.251597 2 C 0.693748 3 N -0.750712 4 C 0.910884 5 C 0.063958 6 H 0.000000 7 O -0.666281 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.2436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8851 Y= -1.0303 Z= -0.0007 Tot= 3.0635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1921 YY= -38.0298 ZZ= -40.2935 XY= 3.9240 XZ= 0.0028 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6870 YY= 4.4754 ZZ= 2.2116 XY= 3.9240 XZ= 0.0028 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5671 YYY= -5.4586 ZZZ= 0.0026 XYY= 6.0379 XXY= 5.3378 XXZ= -0.0031 XZZ= -5.6617 YZZ= -2.1540 YYZ= 0.0029 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.1769 YYYY= -224.1771 ZZZZ= -47.9580 XXXY= 5.6592 XXXZ= 0.0058 YYYX= 17.4358 YYYZ= 0.0068 ZZZX= -0.0025 ZZZY= -0.0029 XXYY= -114.4633 XXZZ= -89.0684 YYZZ= -44.3938 XXYZ= 0.0014 YYXZ= 0.0012 ZZXY= 2.2106 N-N= 2.716914607733D+02 E-N=-2.063365861723D+03 KE= 6.407699105364D+02 Exact polarizability: 73.157 0.056 54.671 -0.002 0.002 29.926 Approx polarizability: 141.624 -5.602 90.483 -0.009 0.001 46.129 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000441661 -0.000960694 0.000001121 2 6 -0.002494023 0.001331383 0.000001578 3 7 0.002825028 0.000899042 -0.000083187 4 6 -0.003026756 -0.001189271 0.000266449 5 6 -0.000085843 -0.000556254 -0.000092842 6 1 -0.000086205 0.000039690 -0.000026922 7 8 0.002609771 0.000356824 -0.000097800 8 1 -0.000117552 0.000063905 0.000002591 9 1 -0.000066081 0.000015375 0.000029011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026756 RMS 0.001152447 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. 100 basis functions, 204 primitive gaussians, 100 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6914607733 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 271.6914607733 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) = -644.279155335 A.U. after 11 cycles Convg = 0.4698D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 100 NOA= 26 NOB= 26 NVA= 74 NVB= 74 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91934 -19.15485 -14.35573 -10.31654 -10.29242 Alpha occ. eigenvalues -- -10.24906 -7.98171 -5.94600 -5.94266 -5.93738 Alpha occ. eigenvalues -- -1.06692 -0.96578 -0.81575 -0.73364 -0.63420 Alpha occ. eigenvalues -- -0.55565 -0.50769 -0.49207 -0.45505 -0.41647 Alpha occ. eigenvalues -- -0.40732 -0.39646 -0.36294 -0.30226 -0.27380 Alpha occ. eigenvalues -- -0.26606 Alpha virt. eigenvalues -- -0.07235 -0.00649 0.02858 0.06249 0.10526 Alpha virt. eigenvalues -- 0.12439 0.14165 0.18861 0.23897 0.29317 Alpha virt. eigenvalues -- 0.30108 0.34966 0.36200 0.37912 0.40140 Alpha virt. eigenvalues -- 0.49390 0.51949 0.53577 0.57230 0.60164 Alpha virt. eigenvalues -- 0.60777 0.62379 0.66483 0.72433 0.73815 Alpha virt. eigenvalues -- 0.78111 0.79449 0.80914 0.84692 0.84768 Alpha virt. eigenvalues -- 0.86110 0.90293 0.92533 0.95005 0.96209 Alpha virt. eigenvalues -- 0.97490 1.00433 1.04640 1.08830 1.23450 Alpha virt. eigenvalues -- 1.35067 1.36996 1.42821 1.43262 1.49286 Alpha virt. eigenvalues -- 1.63962 1.68992 1.73719 1.74493 1.77838 Alpha virt. eigenvalues -- 1.79076 1.84303 1.94500 1.96523 2.10371 Alpha virt. eigenvalues -- 2.13721 2.17847 2.22683 2.27377 2.32866 Alpha virt. eigenvalues -- 2.42310 2.46103 2.57503 2.63128 2.67514 Alpha virt. eigenvalues -- 2.87952 2.98145 3.09190 3.87829 3.94121 Alpha virt. eigenvalues -- 3.98806 4.15603 4.22128 4.53780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.523403 0.248608 -0.049133 -0.066646 0.251058 -0.035642 2 C 0.248608 5.061395 0.459323 -0.039661 -0.016329 0.000588 3 N -0.049133 0.459323 6.891532 0.316633 -0.152281 0.003243 4 C -0.066646 -0.039661 0.316633 4.418505 0.264415 -0.014389 5 C 0.251058 -0.016329 -0.152281 0.264415 5.561478 0.355304 6 H -0.035642 0.000588 0.003243 -0.014389 0.355304 0.489929 7 O 0.003071 0.004246 -0.073770 0.585780 -0.082599 -0.000938 8 H -0.053966 0.368175 -0.036896 0.004837 0.001790 -0.000053 9 H -0.035616 0.000595 0.003246 -0.014365 0.355211 -0.024197 7 8 9 1 S 0.003071 -0.053966 -0.035616 2 C 0.004246 0.368175 0.000595 3 N -0.073770 -0.036896 0.003246 4 C 0.585780 0.004837 -0.014365 5 C -0.082599 0.001790 0.355211 6 H -0.000938 -0.000053 -0.024197 7 O 7.999396 -0.000078 -0.000922 8 H -0.000078 0.507163 -0.000053 9 H -0.000922 -0.000053 0.490017 Mulliken atomic charges: 1 1 S 0.214862 2 C -0.086940 3 N -0.361897 4 C 0.544890 5 C -0.538047 6 H 0.226155 7 O -0.434187 8 H 0.209080 9 H 0.226084 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.214862 2 C 0.122141 3 N -0.361897 4 C 0.544890 5 C -0.085809 6 H 0.000000 7 O -0.434187 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.214054 2 C 0.661442 3 N -0.772922 4 C 0.923329 5 C -0.035581 6 H 0.044451 7 O -0.703419 8 H 0.052286 9 H 0.044467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.214054 2 C 0.713728 3 N -0.772922 4 C 0.923329 5 C 0.053338 6 H 0.000000 7 O -0.703419 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5859 Y= -1.0300 Z= -0.0007 Tot= 3.7309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1813 YY= -37.9647 ZZ= -40.2337 XY= 3.8912 XZ= 0.0029 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7214 YY= 4.4952 ZZ= 2.2262 XY= 3.8912 XZ= 0.0029 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7535 YYY= -5.2550 ZZZ= 0.0026 XYY= 6.8819 XXY= 5.3254 XXZ= -0.0032 XZZ= -5.2275 YZZ= -2.1620 YYZ= 0.0030 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.6953 YYYY= -223.6051 ZZZZ= -47.7545 XXXY= 4.9039 XXXZ= 0.0063 YYYX= 17.8119 YYYZ= 0.0070 ZZZX= -0.0024 ZZZY= -0.0028 XXYY= -113.9664 XXZZ= -88.7882 YYZZ= -44.3673 XXYZ= 0.0015 YYXZ= 0.0013 ZZXY= 2.1375 N-N= 2.716914607733D+02 E-N=-2.063406435647D+03 KE= 6.407723791189D+02 Exact polarizability: 72.751 0.007 54.696 -0.001 0.002 29.896 Approx polarizability: 140.153 -5.844 91.021 -0.009 0.001 46.081 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000467986 0.000633319 0.000001663 2 6 0.001632875 -0.001134691 0.000001447 3 7 -0.002159189 -0.000510325 -0.000084447 4 6 0.003071963 0.000515396 0.000267146 5 6 0.000060553 0.000987723 -0.000094627 6 1 0.000037869 -0.000110075 0.000023751 7 8 -0.002326897 -0.000207325 -0.000095715 8 1 0.000092195 -0.000039252 0.000002293 9 1 0.000058616 -0.000134771 -0.000021511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071963 RMS 0.000977119 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. 100 basis functions, 204 primitive gaussians, 100 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6914607733 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 271.6914607733 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) = -644.277482869 A.U. after 10 cycles Convg = 0.7299D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 100 NOA= 26 NOB= 26 NVA= 74 NVB= 74 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92077 -19.15284 -14.35740 -10.31486 -10.29475 Alpha occ. eigenvalues -- -10.24733 -7.98319 -5.94745 -5.94415 -5.93890 Alpha occ. eigenvalues -- -1.06473 -0.96682 -0.81602 -0.73417 -0.63485 Alpha occ. eigenvalues -- -0.55614 -0.50837 -0.49023 -0.45322 -0.41669 Alpha occ. eigenvalues -- -0.40619 -0.39665 -0.36313 -0.30346 -0.27217 Alpha occ. eigenvalues -- -0.26718 Alpha virt. eigenvalues -- -0.07301 -0.00839 0.02900 0.06151 0.10666 Alpha virt. eigenvalues -- 0.11875 0.14565 0.18863 0.23700 0.29355 Alpha virt. eigenvalues -- 0.29961 0.34668 0.35955 0.37852 0.40043 Alpha virt. eigenvalues -- 0.49389 0.52021 0.53414 0.57286 0.60206 Alpha virt. eigenvalues -- 0.60897 0.62302 0.66612 0.72594 0.73624 Alpha virt. eigenvalues -- 0.78144 0.79139 0.80971 0.84436 0.84828 Alpha virt. eigenvalues -- 0.86237 0.90583 0.92636 0.94879 0.96049 Alpha virt. eigenvalues -- 0.97426 1.00312 1.04936 1.09217 1.23362 Alpha virt. eigenvalues -- 1.35102 1.37025 1.42758 1.43229 1.49331 Alpha virt. eigenvalues -- 1.64088 1.68848 1.73887 1.74635 1.78106 Alpha virt. eigenvalues -- 1.79030 1.84576 1.94587 1.96611 2.10476 Alpha virt. eigenvalues -- 2.13668 2.18041 2.22552 2.27403 2.32783 Alpha virt. eigenvalues -- 2.42426 2.45982 2.57470 2.63349 2.67492 Alpha virt. eigenvalues -- 2.88011 2.98422 3.09265 3.87689 3.94091 Alpha virt. eigenvalues -- 3.98895 4.15561 4.22146 4.53973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.539762 0.247919 -0.049620 -0.065882 0.249150 -0.035467 2 C 0.247919 5.063107 0.460607 -0.039435 -0.016064 0.000524 3 N -0.049620 0.460607 6.899244 0.310770 -0.153945 0.003267 4 C -0.065882 -0.039435 0.310770 4.418166 0.268242 -0.014289 5 C 0.249150 -0.016064 -0.153945 0.268242 5.556443 0.356407 6 H -0.035467 0.000524 0.003267 -0.014289 0.356407 0.479765 7 O 0.003176 0.004230 -0.073216 0.586914 -0.081459 -0.001049 8 H -0.055753 0.366348 -0.038072 0.004868 0.001841 -0.000055 9 H -0.035440 0.000531 0.003269 -0.014266 0.356318 -0.022588 7 8 9 1 S 0.003176 -0.055753 -0.035440 2 C 0.004230 0.366348 0.000531 3 N -0.073216 -0.038072 0.003269 4 C 0.586914 0.004868 -0.014266 5 C -0.081459 0.001841 0.356318 6 H -0.001049 -0.000055 -0.022588 7 O 7.984371 -0.000080 -0.001033 8 H -0.000080 0.526077 -0.000055 9 H -0.001033 -0.000055 0.479844 Mulliken atomic charges: 1 1 S 0.202156 2 C -0.087767 3 N -0.362305 4 C 0.544912 5 C -0.536932 6 H 0.233487 7 O -0.421854 8 H 0.194882 9 H 0.233421 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.202156 2 C 0.107115 3 N -0.362305 4 C 0.544912 5 C -0.070025 6 H 0.000000 7 O -0.421854 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.227576 2 C 0.655923 3 N -0.767555 4 C 0.913805 5 C -0.033548 6 H 0.051383 7 O -0.682537 8 H 0.038701 9 H 0.051404 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.227576 2 C 0.694625 3 N -0.767555 4 C 0.913805 5 C 0.069238 6 H 0.000000 7 O -0.682537 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2358 Y= -1.2928 Z= -0.0007 Tot= 3.4845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1560 YY= -38.0269 ZZ= -40.2275 XY= 3.8186 XZ= 0.0029 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6858 YY= 4.4432 ZZ= 2.2426 XY= 3.8186 XZ= 0.0029 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6658 YYY= -6.5124 ZZZ= 0.0026 XYY= 6.3638 XXY= 4.8590 XXZ= -0.0031 XZZ= -5.4305 YZZ= -2.3475 YYZ= 0.0029 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.1208 YYYY= -224.2791 ZZZZ= -47.7336 XXXY= 4.8856 XXXZ= 0.0060 YYYX= 17.1861 YYYZ= 0.0069 ZZZX= -0.0025 ZZZY= -0.0029 XXYY= -114.3244 XXZZ= -88.8559 YYZZ= -44.2523 XXYZ= 0.0014 YYXZ= 0.0012 ZZXY= 2.1293 N-N= 2.716914607733D+02 E-N=-2.063393524306D+03 KE= 6.407697054110D+02 Exact polarizability: 72.976 0.018 54.712 -0.002 0.002 29.855 Approx polarizability: 141.024 -5.987 90.895 -0.009 0.001 46.030 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000241938 0.000646155 0.000001589 2 6 0.000296070 -0.001501515 0.000001357 3 7 -0.000090941 0.001632863 -0.000083416 4 6 0.000152148 -0.001976941 0.000267023 5 6 -0.000551697 0.000591482 -0.000094571 6 1 0.000075507 -0.000155858 -0.000078914 7 8 0.000249867 0.000861889 -0.000096902 8 1 0.000014998 0.000082120 0.000002433 9 1 0.000095985 -0.000180195 0.000081403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976941 RMS 0.000640365 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. 100 basis functions, 204 primitive gaussians, 100 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6914607733 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 271.6914607733 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) = -644.275951113 A.U. after 10 cycles Convg = 0.6435D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 100 NOA= 26 NOB= 26 NVA= 74 NVB= 74 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92107 -19.15366 -14.35536 -10.31563 -10.29205 Alpha occ. eigenvalues -- -10.25150 -7.98360 -5.94788 -5.94458 -5.93924 Alpha occ. eigenvalues -- -1.06540 -0.96531 -0.81747 -0.73445 -0.63451 Alpha occ. eigenvalues -- -0.55614 -0.50753 -0.49354 -0.45381 -0.41743 Alpha occ. eigenvalues -- -0.40714 -0.39811 -0.36232 -0.30125 -0.27253 Alpha occ. eigenvalues -- -0.26759 Alpha virt. eigenvalues -- -0.07185 -0.00978 0.02896 0.06001 0.10199 Alpha virt. eigenvalues -- 0.12421 0.13821 0.18713 0.23927 0.29312 Alpha virt. eigenvalues -- 0.29966 0.34452 0.35792 0.37645 0.40074 Alpha virt. eigenvalues -- 0.49346 0.51753 0.53463 0.57278 0.60228 Alpha virt. eigenvalues -- 0.60816 0.62496 0.66584 0.72450 0.73800 Alpha virt. eigenvalues -- 0.78112 0.79442 0.80787 0.84521 0.85008 Alpha virt. eigenvalues -- 0.86377 0.90165 0.92535 0.94821 0.96104 Alpha virt. eigenvalues -- 0.97297 1.00510 1.04844 1.09098 1.23545 Alpha virt. eigenvalues -- 1.35143 1.36963 1.42886 1.43363 1.49295 Alpha virt. eigenvalues -- 1.64067 1.69047 1.73792 1.74582 1.77967 Alpha virt. eigenvalues -- 1.79125 1.84339 1.94580 1.96548 2.10326 Alpha virt. eigenvalues -- 2.13658 2.17727 2.22702 2.27401 2.32921 Alpha virt. eigenvalues -- 2.42250 2.46198 2.57630 2.63273 2.67620 Alpha virt. eigenvalues -- 2.88094 2.98358 3.09327 3.87687 3.94253 Alpha virt. eigenvalues -- 3.98901 4.15613 4.22020 4.53842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.560426 0.240310 -0.048185 -0.069141 0.251559 -0.036223 2 C 0.240310 5.063109 0.461800 -0.036671 -0.019656 0.000725 3 N -0.048185 0.461800 6.876604 0.314111 -0.151694 0.003176 4 C -0.069141 -0.036671 0.314111 4.422696 0.257704 -0.014025 5 C 0.251559 -0.019656 -0.151694 0.257704 5.569502 0.354869 6 H -0.036223 0.000725 0.003176 -0.014025 0.354869 0.495963 7 O 0.003055 0.004322 -0.073822 0.586385 -0.082517 -0.000899 8 H -0.055322 0.369000 -0.036093 0.004935 0.001696 -0.000051 9 H -0.036196 0.000732 0.003179 -0.014001 0.354773 -0.025005 7 8 9 1 S 0.003055 -0.055322 -0.036196 2 C 0.004322 0.369000 0.000732 3 N -0.073822 -0.036093 0.003179 4 C 0.586385 0.004935 -0.014001 5 C -0.082517 0.001696 0.354773 6 H -0.000899 -0.000051 -0.025005 7 O 7.988637 -0.000077 -0.000883 8 H -0.000077 0.503364 -0.000051 9 H -0.000883 -0.000051 0.496060 Mulliken atomic charges: 1 1 S 0.189716 2 C -0.083672 3 N -0.349076 4 C 0.548006 5 C -0.536237 6 H 0.221471 7 O -0.424201 8 H 0.212600 9 H 0.221392 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.189716 2 C 0.128928 3 N -0.349076 4 C 0.548006 5 C -0.093374 6 H 0.000000 7 O -0.424201 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.237960 2 C 0.657556 3 N -0.756379 4 C 0.920592 5 C -0.030032 6 H 0.038965 7 O -0.687170 8 H 0.055453 9 H 0.038976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.237960 2 C 0.713009 3 N -0.756379 4 C 0.920592 5 C 0.047909 6 H 0.000000 7 O -0.687170 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.2207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2361 Y= -0.7675 Z= -0.0007 Tot= 3.3259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2150 YY= -37.9699 ZZ= -40.2997 XY= 3.9962 XZ= 0.0029 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7202 YY= 4.5250 ZZ= 2.1952 XY= 3.9962 XZ= 0.0029 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6637 YYY= -4.2016 ZZZ= 0.0026 XYY= 6.5557 XXY= 5.8029 XXZ= -0.0031 XZZ= -5.4577 YZZ= -1.9679 YYZ= 0.0031 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.7194 YYYY= -223.5245 ZZZZ= -47.9792 XXXY= 5.6741 XXXZ= 0.0061 YYYX= 18.0570 YYYZ= 0.0068 ZZZX= -0.0024 ZZZY= -0.0028 XXYY= -114.1070 XXZZ= -88.9979 YYZZ= -44.5118 XXYZ= 0.0015 YYXZ= 0.0014 ZZXY= 2.2183 N-N= 2.716914607733D+02 E-N=-2.063378897284D+03 KE= 6.407726884574D+02 Exact polarizability: 72.927 0.044 54.659 -0.002 0.002 29.967 Approx polarizability: 140.727 -5.465 90.621 -0.009 0.001 46.181 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000164737 -0.000996795 0.000001193 2 6 -0.001193102 0.001697978 0.000001658 3 7 0.000791675 -0.001204294 -0.000084213 4 6 -0.000149336 0.001280770 0.000266621 5 6 0.000548548 -0.000150910 -0.000092898 6 1 -0.000125952 0.000067036 0.000082486 7 8 0.000105620 -0.000705215 -0.000096656 8 1 -0.000036632 -0.000030910 0.000002458 9 1 -0.000105558 0.000042339 -0.000080649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697978 RMS 0.000609928 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. 100 basis functions, 204 primitive gaussians, 100 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6914607733 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 271.6914607733 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) = -644.276673268 A.U. after 9 cycles Convg = 0.5129D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 100 NOA= 26 NOB= 26 NVA= 74 NVB= 74 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 52.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92091 -19.15326 -14.35638 -10.31525 -10.29340 Alpha occ. eigenvalues -- -10.24941 -7.98339 -5.94766 -5.94436 -5.93906 Alpha occ. eigenvalues -- -1.06507 -0.96606 -0.81674 -0.73430 -0.63469 Alpha occ. eigenvalues -- -0.55611 -0.50796 -0.49185 -0.45351 -0.41709 Alpha occ. eigenvalues -- -0.40667 -0.39738 -0.36273 -0.30234 -0.27237 Alpha occ. eigenvalues -- -0.26738 Alpha virt. eigenvalues -- -0.07242 -0.00907 0.02898 0.06086 0.10461 Alpha virt. eigenvalues -- 0.12101 0.14207 0.18784 0.23814 0.29332 Alpha virt. eigenvalues -- 0.29961 0.34552 0.35886 0.37751 0.40055 Alpha virt. eigenvalues -- 0.49372 0.51889 0.53437 0.57292 0.60209 Alpha virt. eigenvalues -- 0.60864 0.62389 0.66597 0.72524 0.73713 Alpha virt. eigenvalues -- 0.78130 0.79292 0.80892 0.84644 0.84738 Alpha virt. eigenvalues -- 0.86304 0.90377 0.92585 0.94850 0.96074 Alpha virt. eigenvalues -- 0.97361 1.00410 1.04890 1.09157 1.23454 Alpha virt. eigenvalues -- 1.35123 1.36995 1.42824 1.43295 1.49311 Alpha virt. eigenvalues -- 1.64078 1.68948 1.73841 1.74608 1.78036 Alpha virt. eigenvalues -- 1.79077 1.84457 1.94584 1.96580 2.10406 Alpha virt. eigenvalues -- 2.13659 2.17886 2.22627 2.27401 2.32853 Alpha virt. eigenvalues -- 2.42337 2.46090 2.57550 2.63311 2.67556 Alpha virt. eigenvalues -- 2.88053 2.98390 3.09296 3.87689 3.94173 Alpha virt. eigenvalues -- 3.98897 4.15590 4.22080 4.53908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.550186 0.244125 -0.048917 -0.067484 0.250288 -0.036677 2 C 0.244125 5.063000 0.461247 -0.038105 -0.017819 0.000639 3 N -0.048917 0.461247 6.887795 0.312533 -0.152844 0.003325 4 C -0.067484 -0.038105 0.312533 4.420285 0.263091 -0.014422 5 C 0.250288 -0.017819 -0.152844 0.263091 5.562874 0.354847 6 H -0.036677 0.000639 0.003325 -0.014422 0.354847 0.496438 7 O 0.003117 0.004274 -0.073505 0.586613 -0.081976 -0.000966 8 H -0.055540 0.367763 -0.037064 0.004901 0.001769 -0.000054 9 H -0.034993 0.000614 0.003123 -0.013881 0.356332 -0.023780 7 8 9 1 S 0.003117 -0.055540 -0.034993 2 C 0.004274 0.367763 0.000614 3 N -0.073505 -0.037064 0.003123 4 C 0.586613 0.004901 -0.013881 5 C -0.081976 0.001769 0.356332 6 H -0.000966 -0.000054 -0.023780 7 O 7.986520 -0.000078 -0.000970 8 H -0.000078 0.514566 -0.000053 9 H -0.000970 -0.000053 0.479386 Mulliken atomic charges: 1 1 S 0.195894 2 C -0.085739 3 N -0.355693 4 C 0.546468 5 C -0.536563 6 H 0.220649 7 O -0.423028 8 H 0.203789 9 H 0.234223 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.195894 2 C 0.118051 3 N -0.355693 4 C 0.546468 5 C -0.081691 6 H 0.000000 7 O -0.423028 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.232786 2 C 0.656683 3 N -0.761933 4 C 0.917206 5 C -0.031783 6 H 0.040070 7 O -0.684855 8 H 0.047123 9 H 0.050275 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.232786 2 C 0.703806 3 N -0.761933 4 C 0.917206 5 C 0.058562 6 H 0.000000 7 O -0.684855 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2359 Y= -1.0300 Z= -0.1443 Tot= 3.3990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1854 YY= -37.9973 ZZ= -40.2639 XY= 3.9078 XZ= -0.0227 YZ= 0.0528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7032 YY= 4.4849 ZZ= 2.2183 XY= 3.9078 XZ= -0.0227 YZ= 0.0528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6647 YYY= -5.3557 ZZZ= -0.2429 XYY= 6.4615 XXY= 5.3316 XXZ= -0.2667 XZZ= -5.4446 YZZ= -2.1573 YYZ= -0.2423 XYZ= -0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.4191 YYYY= -223.8915 ZZZZ= -47.8577 XXXY= 5.2812 XXXZ= -0.0504 YYYX= 17.6243 YYYZ= 0.2423 ZZZX= -0.0887 ZZZY= 0.1457 XXYY= -114.2122 XXZZ= -88.9278 YYZZ= -44.3816 XXYZ= 0.0500 YYXZ= 0.0019 ZZXY= 2.1740 N-N= 2.716914607733D+02 E-N=-2.063386274688D+03 KE= 6.407711845582D+02 Exact polarizability: 72.949 0.032 54.681 0.013 -0.054 29.911 Approx polarizability: 140.867 -5.721 90.745 0.017 -0.058 46.105 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041267 -0.000166300 0.000044901 2 6 -0.000446925 0.000097099 -0.000058170 3 7 0.000356056 0.000206982 0.000324884 4 6 0.000002152 -0.000353397 -0.000254597 5 6 -0.000000963 0.000223890 -0.000211520 6 1 -0.000053775 -0.000115489 -0.000077957 7 8 0.000178848 0.000081499 0.000533903 8 1 -0.000018036 0.000011338 -0.000216287 9 1 0.000023910 0.000014379 -0.000085157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533903 RMS 0.000211251 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. 100 basis functions, 204 primitive gaussians, 100 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 271.6914607733 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 The nuclear repulsion energy is now 271.6914607733 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) = -644.276672254 A.U. after 9 cycles Convg = 0.5210D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 100 NOA= 26 NOB= 26 NVA= 74 NVB= 74 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 52.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92091 -19.15326 -14.35638 -10.31525 -10.29340 Alpha occ. eigenvalues -- -10.24941 -7.98339 -5.94766 -5.94436 -5.93906 Alpha occ. eigenvalues -- -1.06507 -0.96606 -0.81674 -0.73430 -0.63469 Alpha occ. eigenvalues -- -0.55611 -0.50796 -0.49185 -0.45351 -0.41709 Alpha occ. eigenvalues -- -0.40667 -0.39738 -0.36273 -0.30234 -0.27237 Alpha occ. eigenvalues -- -0.26738 Alpha virt. eigenvalues -- -0.07242 -0.00907 0.02898 0.06086 0.10461 Alpha virt. eigenvalues -- 0.12101 0.14208 0.18784 0.23814 0.29332 Alpha virt. eigenvalues -- 0.29961 0.34552 0.35886 0.37751 0.40055 Alpha virt. eigenvalues -- 0.49372 0.51889 0.53437 0.57292 0.60207 Alpha virt. eigenvalues -- 0.60865 0.62389 0.66597 0.72523 0.73714 Alpha virt. eigenvalues -- 0.78130 0.79292 0.80892 0.84650 0.84731 Alpha virt. eigenvalues -- 0.86304 0.90377 0.92585 0.94850 0.96075 Alpha virt. eigenvalues -- 0.97361 1.00410 1.04890 1.09157 1.23454 Alpha virt. eigenvalues -- 1.35123 1.36995 1.42823 1.43295 1.49311 Alpha virt. eigenvalues -- 1.64078 1.68948 1.73840 1.74608 1.78036 Alpha virt. eigenvalues -- 1.79077 1.84456 1.94583 1.96580 2.10406 Alpha virt. eigenvalues -- 2.13659 2.17886 2.22627 2.27401 2.32853 Alpha virt. eigenvalues -- 2.42337 2.46090 2.57550 2.63311 2.67556 Alpha virt. eigenvalues -- 2.88053 2.98390 3.09296 3.87689 3.94173 Alpha virt. eigenvalues -- 3.98897 4.15590 4.22080 4.53908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.550186 0.244127 -0.048918 -0.067485 0.250289 -0.035019 2 C 0.244127 5.063003 0.461243 -0.038102 -0.017820 0.000606 3 N -0.048918 0.461243 6.887802 0.312525 -0.152844 0.003121 4 C -0.067485 -0.038102 0.312525 4.420335 0.263088 -0.013905 5 C 0.250289 -0.017820 -0.152844 0.263088 5.562875 0.356423 6 H -0.035019 0.000606 0.003121 -0.013905 0.356423 0.479295 7 O 0.003116 0.004275 -0.073507 0.586609 -0.081977 -0.000986 8 H -0.055539 0.367763 -0.037063 0.004901 0.001769 -0.000053 9 H -0.036649 0.000646 0.003328 -0.014397 0.354754 -0.023780 7 8 9 1 S 0.003116 -0.055539 -0.036649 2 C 0.004275 0.367763 0.000646 3 N -0.073507 -0.037063 0.003328 4 C 0.586609 0.004901 -0.014397 5 C -0.081977 0.001769 0.354754 6 H -0.000986 -0.000053 -0.023780 7 O 7.986511 -0.000078 -0.000950 8 H -0.000078 0.514558 -0.000054 9 H -0.000950 -0.000054 0.496523 Mulliken atomic charges: 1 1 S 0.195891 2 C -0.085740 3 N -0.355687 4 C 0.546431 5 C -0.536556 6 H 0.234298 7 O -0.423012 8 H 0.203795 9 H 0.220579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.195891 2 C 0.118055 3 N -0.355687 4 C 0.546431 5 C -0.081679 6 H 0.000000 7 O -0.423012 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.232788 2 C 0.656681 3 N -0.761932 4 C 0.917182 5 C -0.031778 6 H 0.050260 7 O -0.684842 8 H 0.047128 9 H 0.040088 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.232788 2 C 0.703809 3 N -0.761932 4 C 0.917182 5 C 0.058570 6 H 0.000000 7 O -0.684842 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.1923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2359 Y= -1.0300 Z= 0.1430 Tot= 3.3989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1853 YY= -37.9973 ZZ= -40.2639 XY= 3.9078 XZ= 0.0284 YZ= -0.0518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7031 YY= 4.4848 ZZ= 2.2183 XY= 3.9078 XZ= 0.0284 YZ= -0.0518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6643 YYY= -5.3554 ZZZ= 0.2481 XYY= 6.4616 XXY= 5.3315 XXZ= 0.2605 XZZ= -5.4446 YZZ= -2.1574 YYZ= 0.2483 XYZ= 0.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.4180 YYYY= -223.8917 ZZZZ= -47.8576 XXXY= 5.2815 XXXZ= 0.0625 YYYX= 17.6246 YYYZ= -0.2286 ZZZX= 0.0837 ZZZY= -0.1514 XXYY= -114.2120 XXZZ= -88.9277 YYZZ= -44.3815 XXYZ= -0.0472 YYXZ= 0.0006 ZZXY= 2.1741 N-N= 2.716914607733D+02 E-N=-2.063386296363D+03 KE= 6.407711911556D+02 Exact polarizability: 72.949 0.032 54.682 -0.016 0.058 29.911 Approx polarizability: 140.867 -5.721 90.745 -0.035 0.060 46.106 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041422 -0.000166334 -0.000042120 2 6 -0.000446335 0.000097400 0.000061188 3 7 0.000355594 0.000207001 -0.000492508 4 6 0.000003188 -0.000353225 0.000788216 5 6 -0.000001032 0.000224116 0.000024030 6 1 0.000003572 0.000038707 0.000087373 7 8 0.000177720 0.000081325 -0.000727443 8 1 -0.000018048 0.000011178 0.000221177 9 1 -0.000033237 -0.000140170 0.000080088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788216 RMS 0.000279244 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= 4.4637322540D-04 Isotropic polarizability= 52.51 Bohr**3. 1 2 3 1 0.729510D+02 2 0.313515D-01 0.546827D+02 3 -0.153922D-02 0.178278D-02 0.299104D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.4051616694D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 1.2123668095D-03 Max difference in off-diagonal hyperpolarizabilities= 3.9358472108D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.107591D+03 K= 2 block: 1 2 1 0.130268D+02 2 -0.668638D+01 0.138043D+02 K= 3 block: 1 2 3 1 -0.348827D-01 2 0.535406D-02 -0.240377D-01 3 0.789048D+01 -0.296370D+02 -0.700820D-03 Full mass-weighted force constant matrix: Low frequencies --- -4.3882 -0.0042 -0.0037 -0.0025 6.3697 7.8765 Low frequencies --- 115.4442 372.8073 449.6851 Diagonal vibrational polarizability: 8.5525252 5.3648233 13.8062037 Diagonal vibrational hyperpolarizability: 61.3195729 15.3366006 -0.0677519 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 -- 115.4416 372.8072 449.6851 Red. masses -- 3.9959 3.0137 11.0592 Frc consts -- 0.0314 0.2468 1.3176 IR Inten -- 6.0235 3.6566 3.4097 Raman Activ -- 0.0838 1.3181 4.9746 Depolar (P) -- 0.7500 0.7500 0.4045 Depolar (U) -- 0.8571 0.8571 0.5760 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.14 0.00 0.00 -0.06 0.27 0.11 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.27 -0.09 -0.12 0.00 3 7 0.00 0.00 -0.19 0.00 0.00 -0.20 -0.08 -0.32 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 -0.17 -0.19 -0.17 0.00 5 6 0.00 0.00 -0.29 0.00 0.00 0.05 0.09 -0.18 0.00 6 1 -0.12 -0.31 -0.53 0.00 0.30 0.26 0.30 -0.23 0.00 7 8 0.00 0.00 0.25 0.00 0.00 0.11 -0.33 0.45 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.72 -0.30 0.02 0.00 9 1 0.12 0.31 -0.53 0.00 -0.30 0.27 0.30 -0.23 0.00 4 5 6 A A A Frequencies -- 543.3370 596.4199 668.3729 Red. masses -- 10.8150 2.7014 10.7715 Frc consts -- 1.8811 0.5662 2.8351 IR Inten -- 4.2177 4.3066 23.2920 Raman Activ -- 8.2657 1.4728 7.3867 Depolar (P) -- 0.3335 0.7500 0.7399 Depolar (U) -- 0.5002 0.8571 0.8505 Atom AN X Y Z X Y Z X Y Z 1 16 0.34 -0.16 0.00 0.00 0.00 0.04 -0.07 0.26 0.00 2 6 -0.04 -0.05 0.00 0.00 0.00 -0.12 0.41 -0.29 0.00 3 7 -0.09 0.16 0.00 0.00 0.00 0.19 0.37 -0.23 0.00 4 6 -0.28 0.21 0.00 0.00 0.00 -0.27 -0.15 0.00 0.00 5 6 -0.13 0.39 0.00 0.00 0.00 -0.10 -0.27 0.12 0.00 6 1 -0.24 0.38 -0.02 -0.18 0.56 0.27 -0.11 0.09 0.00 7 8 -0.23 -0.28 0.00 0.00 0.00 0.09 -0.18 -0.19 0.00 8 1 -0.07 -0.03 0.00 0.00 0.00 -0.15 0.43 -0.29 0.00 9 1 -0.24 0.38 0.02 0.18 -0.56 0.27 -0.11 0.09 0.00 7 8 9 A A A Frequencies -- 777.6756 788.5676 816.8724 Red. masses -- 5.0058 6.3091 5.4573 Frc consts -- 1.7837 2.3115 2.1455 IR Inten -- 22.3927 25.1204 29.1344 Raman Activ -- 9.8461 7.4696 0.0730 Depolar (P) -- 0.3193 0.2169 0.4100 Depolar (U) -- 0.4840 0.3565 0.5816 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 0.05 0.00 -0.04 -0.05 0.00 0.02 0.08 0.00 2 6 0.00 0.19 0.00 0.19 0.33 0.00 -0.05 -0.38 0.00 3 7 0.01 0.07 0.00 0.17 0.21 0.00 -0.08 0.32 0.00 4 6 0.06 -0.04 0.00 -0.22 -0.07 0.00 -0.05 0.18 0.00 5 6 -0.41 -0.30 0.00 0.20 -0.22 0.00 0.08 -0.26 0.00 6 1 -0.50 -0.23 0.04 0.37 -0.26 0.00 0.13 -0.24 0.03 7 8 0.07 -0.03 0.00 -0.26 -0.09 0.00 0.01 -0.03 0.00 8 1 -0.04 0.23 0.00 0.29 0.27 0.00 0.30 -0.63 0.00 9 1 -0.50 -0.23 -0.04 0.37 -0.26 0.00 0.13 -0.24 -0.02 10 11 12 A A A Frequencies -- 912.0611 922.4317 1107.5999 Red. masses -- 1.6568 1.4624 4.8532 Frc consts -- 0.8120 0.7332 3.5079 IR Inten -- 0.3537 17.2696 94.9471 Raman Activ -- 0.4408 4.7906 4.8032 Depolar (P) -- 0.7500 0.7500 0.1084 Depolar (U) -- 0.8571 0.8571 0.1957 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 2 6 0.00 0.00 0.12 0.00 0.00 0.13 0.02 0.04 0.00 3 7 0.00 0.00 -0.06 0.00 0.00 0.01 0.01 -0.23 0.00 4 6 0.00 0.00 0.13 0.00 0.00 -0.12 -0.06 0.49 0.00 5 6 0.00 0.00 -0.15 0.00 0.00 0.10 0.05 -0.17 0.00 6 1 0.18 0.41 0.17 -0.32 -0.24 -0.12 0.12 -0.12 0.04 7 8 0.00 0.00 -0.03 0.00 0.00 0.02 0.03 -0.07 0.00 8 1 0.00 0.00 -0.69 0.00 0.00 -0.78 -0.61 0.48 0.00 9 1 -0.18 -0.41 0.17 0.32 0.24 -0.12 0.12 -0.12 -0.04 13 14 15 A A A Frequencies -- 1140.1259 1225.9058 1334.0946 Red. masses -- 1.1747 1.3004 1.3390 Frc consts -- 0.8996 1.1514 1.4041 IR Inten -- 2.4703 25.3631 36.6156 Raman Activ -- 3.3360 3.1922 11.1289 Depolar (P) -- 0.7500 0.7244 0.4481 Depolar (U) -- 0.8571 0.8401 0.6188 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.02 -0.10 0.00 3 7 0.00 0.00 0.02 0.02 -0.02 0.00 0.07 0.09 0.00 4 6 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 -0.07 0.00 5 6 0.00 0.00 0.03 0.15 -0.04 0.00 0.01 0.00 0.00 6 1 0.67 -0.17 0.00 -0.68 0.13 0.01 -0.07 0.03 0.01 7 8 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 -0.17 0.09 -0.06 0.00 -0.84 0.50 0.00 9 1 -0.67 0.17 0.00 -0.68 0.13 -0.01 -0.07 0.03 -0.01 16 17 18 A A A Frequencies -- 1467.2269 1601.4210 1846.7112 Red. masses -- 1.0771 9.4847 12.8966 Frc consts -- 1.3662 14.3312 25.9133 IR Inten -- 8.0981 298.7214 261.9695 Raman Activ -- 12.5528 27.3167 27.6113 Depolar (P) -- 0.6767 0.1803 0.3822 Depolar (U) -- 0.8072 0.3056 0.5530 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.01 0.00 0.00 0.63 -0.04 0.00 -0.13 0.00 0.00 3 7 -0.01 0.00 0.00 -0.55 0.01 0.00 0.05 0.02 0.00 4 6 0.00 -0.01 0.00 0.11 -0.02 0.00 0.80 0.14 0.00 5 6 -0.01 -0.08 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 6 1 0.12 0.55 0.43 -0.13 -0.03 -0.04 0.07 -0.04 -0.01 7 8 0.00 0.00 0.00 -0.05 0.02 0.00 -0.53 -0.09 0.00 8 1 0.02 -0.01 0.00 -0.02 0.49 0.00 -0.05 -0.10 0.00 9 1 0.12 0.55 -0.43 -0.13 -0.03 0.04 0.07 -0.04 0.01 19 20 21 A A A Frequencies -- 3108.0866 3162.6719 3210.8708 Red. masses -- 1.0576 1.1081 1.0941 Frc consts -- 6.0194 6.5306 6.6458 IR Inten -- 4.4758 0.0548 4.3022 Raman Activ -- 94.3000 66.6840 129.6803 Depolar (P) -- 0.1098 0.7500 0.3682 Depolar (U) -- 0.1979 0.8571 0.5383 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.07 0.00 0.00 0.00 0.10 0.00 0.00 0.00 6 1 -0.08 -0.39 0.59 0.08 0.41 -0.57 0.00 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.57 0.82 0.00 9 1 -0.08 -0.39 -0.59 -0.08 -0.41 -0.57 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 100.99354 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 263.30164 690.33191 942.26681 X 0.99956 0.02981 0.00000 Y -0.02981 0.99956 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32895 0.12547 0.09192 Rotational constants (GHZ): 6.85427 2.61431 1.91532 Zero-point vibrational energy 156521.7 (Joules/Mol) 37.40959 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 166.09 536.39 647.00 781.74 858.11 (Kelvin) 961.64 1118.90 1134.57 1175.30 1312.25 1327.17 1593.59 1640.38 1763.80 1919.46 2111.01 2304.08 2657.00 4471.84 4550.37 4619.72 Zero-point correction= 0.059616 (Hartree/Particle) Thermal correction to Energy= 0.064659 Thermal correction to Enthalpy= 0.065603 Thermal correction to Gibbs Free Energy= 0.030498 Sum of electronic and zero-point Energies= -644.217003 Sum of electronic and thermal Energies= -644.211961 Sum of electronic and thermal Enthalpies= -644.211016 Sum of electronic and thermal Free Energies= -644.246121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.574 17.807 73.884 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.748 Rotational 0.889 2.981 26.640 Vibrational 38.797 11.846 7.496 Vibration 1 0.608 1.937 3.175 Vibration 2 0.744 1.528 1.068 Vibration 3 0.809 1.362 0.797 Vibration 4 0.898 1.154 0.558 Vibration 5 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.937002D-14 -14.028260 -32.301261 Total V=0 0.247244D+14 13.393126 30.838813 Vib (Bot) 0.158546D-26 -26.799844 -61.708922 Vib (Bot) 1 0.177206D+01 0.248478 0.572142 Vib (Bot) 2 0.487408D+00 -0.312107 -0.718653 Vib (Bot) 3 0.381447D+00 -0.418566 -0.963783 Vib (Bot) 4 0.290675D+00 -0.536592 -1.235549 Vib (Bot) 5 0.251282D+00 -0.599839 -1.381181 Vib (V=0) 0.418352D+01 0.621542 1.431152 Vib (V=0) 1 0.234125D+01 0.369447 0.850684 Vib (V=0) 2 0.119826D+01 0.078551 0.180870 Vib (V=0) 3 0.112889D+01 0.052651 0.121234 Vib (V=0) 4 0.107835D+01 0.032761 0.075435 Vib (V=0) 5 0.105959D+01 0.025138 0.057883 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.398929D+08 7.600896 17.501709 Rotational 0.148146D+06 5.170689 11.905952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000108632 0.000001395 -0.000132194 2 6 0.000363110 0.000001536 0.000278153 3 7 -0.000409895 -0.000083838 0.000035265 4 6 0.000146526 0.000266831 -0.000321202 5 6 -0.000089243 -0.000093743 0.000199512 6 1 0.000036892 -0.000002690 -0.000021652 7 8 -0.000196667 -0.000096791 -0.000002658 8 1 0.000011854 0.000002443 0.000017293 9 1 0.000028792 0.000004857 -0.000052516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409895 RMS 0.000163427 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000109( 1) 0.000001( 10) -0.000132( 19) 2 C 0.000363( 2) 0.000002( 11) 0.000278( 20) 3 N -0.000410( 3) -0.000084( 12) 0.000035( 21) 4 C 0.000147( 4) 0.000267( 13) -0.000321( 22) 5 C -0.000089( 5) -0.000094( 14) 0.000200( 23) 6 H 0.000037( 6) -0.000003( 15) -0.000022( 24) 7 O -0.000197( 7) -0.000097( 16) -0.000003( 25) 8 H 0.000012( 8) 0.000002( 17) 0.000017( 26) 9 H 0.000029( 9) 0.000005( 18) -0.000053( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000409895 RMS 0.000163427 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 --- 0.00318 0.02036 0.03806 0.04927 0.06196 Eigenvalues --- 0.07020 0.07968 0.15257 0.16667 0.17063 Eigenvalues --- 0.20261 0.27912 0.29260 0.31070 0.43088 Eigenvalues --- 0.58583 0.70330 0.78655 0.80880 1.36559 Eigenvalues --- 1.74044 Angle between quadratic step and forces= 54.86 degrees. Linear search not attempted -- first point. TrRot= -0.000060 0.000137 -0.000042 -0.000019 -0.000010 -0.000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.35498 0.00011 0.00000 0.00045 0.00041 -2.35457 Y1 -0.00018 0.00000 0.00000 0.00023 0.00046 0.00028 Z1 -1.85832 -0.00013 0.00000 -0.00029 -0.00036 -1.85868 X2 -2.20429 0.00036 0.00000 0.00026 0.00019 -2.20411 Y2 0.00013 0.00000 0.00000 -0.00022 0.00000 0.00013 Z2 1.48553 0.00028 0.00000 0.00078 0.00072 1.48625 X3 -0.06829 -0.00041 0.00000 -0.00036 -0.00044 -0.06873 Y3 -0.00008 -0.00008 0.00000 0.00003 0.00017 0.00008 Z3 2.62843 0.00004 0.00000 0.00040 0.00036 2.62879 X4 1.97148 0.00015 0.00000 -0.00021 -0.00028 1.97120 Y4 -0.00114 0.00027 0.00000 0.00126 0.00132 0.00017 Z4 0.88590 -0.00032 0.00000 -0.00078 -0.00080 0.88510 X5 1.09005 -0.00009 0.00000 -0.00016 -0.00020 1.08984 Y5 0.00017 -0.00009 0.00000 0.00002 0.00012 0.00029 Z5 -1.91130 0.00020 0.00000 0.00019 0.00015 -1.91115 X6 1.81062 0.00004 0.00000 0.00063 0.00066 1.81128 Y6 1.67985 0.00000 0.00000 -0.00076 -0.00069 1.67916 Z6 -2.87183 -0.00002 0.00000 -0.00082 -0.00085 -2.87268 X7 4.17233 -0.00020 0.00000 -0.00062 -0.00069 4.17164 Y7 0.00080 -0.00010 0.00000 -0.00061 -0.00063 0.00017 Z7 1.47606 0.00000 0.00000 -0.00023 -0.00023 1.47583 X8 -3.98597 0.00001 0.00000 0.00010 0.00001 -3.98595 Y8 0.00079 0.00000 0.00000 -0.00100 -0.00071 0.00008 Z8 2.51010 0.00002 0.00000 0.00052 0.00043 2.51054 X9 1.81094 0.00003 0.00000 0.00044 0.00034 1.81129 Y9 -1.67849 0.00000 0.00000 -0.00010 -0.00003 -1.67851 Z9 -2.87337 -0.00005 0.00000 0.00059 0.00056 -2.87281 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-6.878554D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H3N1O1S1|PCUSER|16-Dec-2010|0||# B 3LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||4-Thiazolone||0,1|S,-1.246199 9494,-0.0000974514,-0.9833815178|C,-1.1664626437,0.0000693432,0.786107 5917|N,-0.0361375312,-0.0000438723,1.390904657|C,1.0432630939,-0.00060 52287,0.4687974671|C,0.5768285555,0.0000899968,-1.0114173969|H,0.95813 878,0.8889396199,-1.5197079262|O,2.207902686,0.0004252221,0.7810985366 |H,-2.1092829543,0.0004166378,1.3282891432|H,0.9583105606,-0.888216375 5,-1.5205237946||Version=x86-Win32-G03RevB.04|State=1-A|HF=-644.276619 4|RMSD=8.244e-009|RMSF=1.634e-004|Dipole=-0.9806213,-0.0003388,-0.9074 492|DipoleDeriv=-0.0721018,0.0000397,0.0625005,-0.0000924,-0.0230268,- 0.0001617,-0.2517117,-0.0000155,-0.6032201,0.645437,-0.000135,0.299612 4,0.0000415,0.0315647,0.0001246,0.5581664,0.0000569,1.2930696,-1.27001 ,0.0000452,-0.4770407,0.0003343,-0.2162512,-0.0000858,0.1294471,0.0000 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 20 minutes 40.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 05:12:00 2010.