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= 6140. 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; ------------------------- Dimethyl sulfoxide (DMSO) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29079 0.25984 -1.55409 S -0.32597 0.25631 0.2833 C 1.4985 0.26106 0.50358 O -0.8338 -1.09675 0.72571 H -1.32826 0.2096 -1.89338 H 0.25355 -0.61967 -1.91076 H 0.17383 1.18175 -1.91737 H 1.69049 0.21166 1.57815 H 1.92225 1.18293 0.09327 H 1.92781 -0.61855 0.01464 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 -0.290794 0.259845 -1.554086 2 16 0 -0.325968 0.256305 0.283301 3 6 0 1.498504 0.261056 0.503583 4 8 0 -0.833804 -1.096750 0.725708 5 1 0 -1.328263 0.209600 -1.893383 6 1 0 0.253547 -0.619675 -1.910764 7 1 0 0.173832 1.181755 -1.917366 8 1 0 1.690489 0.211656 1.578148 9 1 0 1.922252 1.182926 0.093267 10 1 0 1.927807 -0.618555 0.014643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837727 0.000000 3 C 2.726827 1.837728 0.000000 4 O 2.707890 1.511416 2.707884 0.000000 5 H 1.092698 2.396817 3.706576 2.968278 0.000000 6 H 1.094111 2.432509 2.855639 2.891524 1.786091 7 H 1.094425 2.439096 2.909198 3.632182 1.789399 8 H 3.706575 2.396815 1.092699 2.968271 4.600478 9 H 2.909197 2.439106 1.094425 3.632182 3.931920 10 H 2.855640 2.432501 1.094111 2.891501 3.863728 6 7 8 9 10 6 H 0.000000 7 H 1.803204 0.000000 8 H 3.863732 3.931916 0.000000 9 H 3.170188 2.664512 1.789400 0.000000 10 H 2.551537 3.170205 1.786091 1.803205 0.000000 Stoichiometry C2H6OS Framework group C1[X(C2H6OS)] Deg. of freedom 24 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 -1.363431 -0.822114 0.180135 2 16 0 0.000003 0.242915 -0.439545 3 6 0 1.363396 -0.822169 0.180133 4 8 0 0.000036 1.508301 0.387000 5 1 0 -2.300247 -0.313605 -0.060249 6 1 0 -1.275786 -0.933472 1.265031 7 1 0 -1.332294 -1.796500 -0.317225 8 1 0 2.300231 -0.313702 -0.060265 9 1 0 1.332218 -1.796564 -0.317208 10 1 0 1.275750 -0.933500 1.265031 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7518847 6.7169553 4.0539700 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.576511159717 -1.553569584535 0.340406559883 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 -2.576511159717 -1.553569584535 0.340406559883 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 -2.576511159717 -1.553569584535 0.340406559883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.576511159717 -1.553569584535 0.340406559883 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 0.000005619445 0.459041896118 -0.830619721161 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 S2 Shell 6 SP 6 bf 17 - 20 0.000005619445 0.459041896118 -0.830619721161 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 S2 Shell 7 SP 3 bf 21 - 24 0.000005619445 0.459041896118 -0.830619721161 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 S2 Shell 8 SP 1 bf 25 - 28 0.000005619445 0.459041896118 -0.830619721161 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 0.000005619445 0.459041896118 -0.830619721161 0.6500000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 2.576445351673 -1.553674379404 0.340401826499 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 C3 Shell 11 SP 3 bf 36 - 39 2.576445351673 -1.553674379404 0.340401826499 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 C3 Shell 12 SP 1 bf 40 - 43 2.576445351673 -1.553674379404 0.340401826499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 2.576445351673 -1.553674379404 0.340401826499 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 14 S 6 bf 50 - 50 0.000068461188 2.850275551171 0.731323327475 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 O4 Shell 15 SP 3 bf 51 - 54 0.000068461188 2.850275551171 0.731323327475 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 O4 Shell 16 SP 1 bf 55 - 58 0.000068461188 2.850275551171 0.731323327475 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 17 D 1 bf 59 - 64 0.000068461188 2.850275551171 0.731323327475 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 18 S 3 bf 65 - 65 -4.346836928971 -0.592627925970 -0.113854849690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 19 S 1 bf 66 - 66 -4.346836928971 -0.592627925970 -0.113854849690 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 67 - 67 -2.410886811612 -1.764005514439 2.390561296551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 68 - 68 -2.410886811612 -1.764005514439 2.390561296551 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 -2.517670922177 -3.394893880680 -0.599469081556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 -2.517670922177 -3.394893880680 -0.599469081556 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 24 S 3 bf 71 - 71 4.346806914326 -0.592809973478 -0.113884709732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 25 S 1 bf 72 - 72 4.346806914326 -0.592809973478 -0.113884709732 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 26 S 3 bf 73 - 73 2.517526511100 -3.395014601722 -0.599435761940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 27 S 1 bf 74 - 74 2.517526511100 -3.395014601722 -0.599435761940 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 28 S 3 bf 75 - 75 2.410818484975 -1.764059067324 2.390561706850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 29 S 1 bf 76 - 76 2.410818484975 -1.764059067324 2.390561706850 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6357311155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5055045. 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) = -553.186935911 A.U. after 13 cycles Convg = 0.8799D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. Store integrals in memory, NReq= 4713824. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 167 with in-core refinement. Isotropic polarizability for W= 0.000000 42.56 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.98513 -19.09934 -10.21397 -10.21397 -8.03219 Alpha occ. eigenvalues -- -5.99614 -5.99545 -5.98947 -0.99678 -0.78777 Alpha occ. eigenvalues -- -0.72023 -0.60412 -0.46556 -0.45674 -0.45501 Alpha occ. eigenvalues -- -0.42583 -0.39718 -0.39169 -0.35042 -0.26010 Alpha occ. eigenvalues -- -0.22241 Alpha virt. eigenvalues -- 0.04266 0.04847 0.07938 0.09668 0.12075 Alpha virt. eigenvalues -- 0.13785 0.14707 0.16196 0.17721 0.33732 Alpha virt. eigenvalues -- 0.36079 0.42673 0.43310 0.47039 0.50926 Alpha virt. eigenvalues -- 0.56105 0.56794 0.61885 0.73914 0.77490 Alpha virt. eigenvalues -- 0.79701 0.81917 0.84403 0.85036 0.88577 Alpha virt. eigenvalues -- 0.89011 0.89580 0.90589 0.92844 0.99369 Alpha virt. eigenvalues -- 1.06981 1.08671 1.15381 1.22761 1.30897 Alpha virt. eigenvalues -- 1.50126 1.64641 1.67249 1.72575 1.76157 Alpha virt. eigenvalues -- 1.86609 1.87697 2.04802 2.06745 2.09647 Alpha virt. eigenvalues -- 2.16804 2.20071 2.22418 2.23859 2.25693 Alpha virt. eigenvalues -- 2.75742 3.81201 3.91442 4.18696 4.19997 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.98513 -19.09934 -10.21397 -10.21397 -8.03219 1 1 C 1S -0.00001 -0.00002 0.71320 0.69077 -0.00006 2 2S 0.00004 -0.00014 0.03604 0.03487 0.00017 3 2PX 0.00010 0.00002 0.00024 0.00004 -0.00051 4 2PY 0.00008 0.00002 0.00002 0.00012 -0.00051 5 2PZ -0.00004 -0.00002 -0.00007 -0.00009 0.00021 6 3S 0.00029 0.00097 -0.01109 -0.01134 0.00130 7 3PX -0.00012 0.00044 -0.00079 -0.00060 0.00180 8 3PY -0.00007 0.00040 0.00022 -0.00112 0.00154 9 3PZ 0.00003 0.00007 -0.00009 0.00027 -0.00021 10 4XX -0.00004 0.00002 -0.00668 -0.00652 -0.00037 11 4YY -0.00003 -0.00001 -0.00659 -0.00648 -0.00029 12 4ZZ -0.00002 -0.00002 -0.00658 -0.00643 -0.00007 13 4XY -0.00002 0.00005 -0.00007 -0.00014 -0.00035 14 4XZ 0.00001 0.00002 0.00004 0.00004 0.00026 15 4YZ 0.00000 -0.00002 0.00003 0.00004 0.00022 16 2 S 1S 0.99612 0.00002 0.00000 -0.00001 -0.27979 17 2S 0.01485 0.00002 0.00000 -0.00015 1.02261 18 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 19 2PY -0.00002 -0.00002 0.00000 -0.00001 -0.00066 20 2PZ 0.00009 -0.00001 0.00000 -0.00002 0.01051 21 3S -0.02422 0.00076 0.00000 -0.00031 0.07694 22 3PX 0.00000 0.00000 -0.00047 0.00001 0.00000 23 3PY 0.00011 0.00016 0.00000 -0.00009 0.00003 24 3PZ -0.00008 0.00014 0.00000 0.00020 0.00203 25 4S 0.00308 -0.00378 0.00011 0.00671 -0.02192 26 4PX 0.00000 0.00000 -0.00135 0.00002 0.00000 27 4PY -0.00019 -0.00064 -0.00003 -0.00173 0.00291 28 4PZ 0.00016 -0.00171 0.00004 0.00221 -0.00387 29 5XX 0.00849 -0.00003 0.00000 -0.00018 -0.01643 30 5YY 0.00853 0.00009 0.00000 -0.00018 -0.01570 31 5ZZ 0.00853 0.00007 0.00000 -0.00028 -0.01661 32 5XY 0.00000 0.00000 0.00004 0.00000 0.00000 33 5XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 34 5YZ 0.00003 0.00008 0.00000 0.00008 0.00048 35 3 C 1S -0.00001 -0.00002 -0.69079 0.71318 -0.00006 36 2S 0.00004 -0.00014 -0.03491 0.03600 0.00017 37 2PX -0.00010 -0.00002 0.00024 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0.00000 0.00000 0.00000 0.00000 -0.00001 72 2S 0.00005 0.00015 -0.00013 0.00004 0.00024 73 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00004 0.00008 -0.00001 0.00009 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 76 2S 0.00005 -0.00009 0.00002 0.00022 0.00027 56 57 58 59 60 56 3PX 0.38299 57 3PY 0.00000 0.21158 58 3PZ 0.00000 0.00000 0.35442 59 4XX 0.00000 0.00000 0.00000 0.00036 60 4YY 0.00000 0.00000 0.00000 0.00005 0.00381 61 4ZZ 0.00000 0.00000 0.00000 0.00012 -0.00027 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 H 1S -0.00004 -0.00002 0.00000 0.00000 0.00000 66 2S 0.00128 -0.00089 0.00030 0.00001 -0.00002 67 6 H 1S 0.00000 -0.00009 0.00003 0.00000 0.00000 68 2S -0.00054 0.00051 0.00176 0.00000 -0.00001 69 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00061 0.00105 -0.00012 0.00000 0.00001 71 8 H 1S -0.00004 -0.00002 0.00000 0.00000 0.00000 72 2S 0.00128 -0.00089 0.00030 0.00001 -0.00002 73 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 74 2S 0.00061 0.00105 -0.00012 0.00000 0.00001 75 10 H 1S 0.00000 -0.00009 0.00003 0.00000 0.00000 76 2S -0.00054 0.00051 0.00176 0.00000 -0.00001 61 62 63 64 65 61 4ZZ 0.00221 62 4XY 0.00000 0.00213 63 4XZ 0.00000 0.00000 0.00091 64 4YZ 0.00000 0.00000 0.00000 0.00160 65 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.20835 66 2S 0.00001 0.00000 0.00000 0.00000 0.09299 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00039 68 2S -0.00002 -0.00001 0.00000 0.00002 -0.00526 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00038 70 2S 0.00000 0.00001 0.00000 0.00000 -0.00548 71 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 0.00000 0.00000 0.00000 0.00000 73 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00001 0.00000 0.00000 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00002 -0.00001 0.00000 0.00002 0.00000 66 67 68 69 70 66 2S 0.10935 67 6 H 1S -0.00524 0.20773 68 2S -0.01490 0.09503 0.12434 69 7 H 1S -0.00484 -0.00039 -0.00499 0.20981 70 2S -0.01191 -0.00547 -0.01124 0.10169 0.13733 71 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00007 0.00000 -0.00006 0.00000 -0.00009 73 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00003 74 2S -0.00009 0.00001 0.00043 0.00003 0.00018 75 10 H 1S 0.00000 0.00000 0.00051 0.00000 0.00001 76 2S -0.00006 0.00051 0.00602 0.00001 0.00043 71 72 73 74 75 71 8 H 1S 0.20835 72 2S 0.09299 0.10935 73 9 H 1S -0.00038 -0.00484 0.20981 74 2S -0.00548 -0.01191 0.10169 0.13733 75 10 H 1S -0.00039 -0.00524 -0.00039 -0.00547 0.20773 76 2S -0.00526 -0.01490 -0.00499 -0.01124 0.09503 76 76 2S 0.12434 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.67893 3 2PX 0.68430 4 2PY 0.70053 5 2PZ 0.72056 6 3S 0.70989 7 3PX 0.37530 8 3PY 0.34644 9 3PZ 0.38839 10 4XX 0.00361 11 4YY 0.00391 12 4ZZ 0.00837 13 4XY 0.00675 14 4XZ 0.00281 15 4YZ 0.00558 16 2 S 1S 1.99863 17 2S 1.98897 18 2PX 1.98819 19 2PY 1.98760 20 2PZ 1.99082 21 3S 1.42381 22 3PX 0.86733 23 3PY 0.81211 24 3PZ 1.10860 25 4S 0.35158 26 4PX 0.15433 27 4PY 0.07692 28 4PZ 0.29432 29 5XX 0.00496 30 5YY 0.02522 31 5ZZ 0.00687 32 5XY 0.09597 33 5XZ 0.01927 34 5YZ 0.05419 35 3 C 1S 1.99192 36 2S 0.67893 37 2PX 0.68430 38 2PY 0.70053 39 2PZ 0.72056 40 3S 0.70989 41 3PX 0.37530 42 3PY 0.34644 43 3PZ 0.38839 44 4XX 0.00361 45 4YY 0.00391 46 4ZZ 0.00837 47 4XY 0.00675 48 4XZ 0.00281 49 4YZ 0.00558 50 4 O 1S 1.99279 51 2S 0.91772 52 2PX 0.99749 53 2PY 0.84632 54 2PZ 0.98717 55 3S 1.05983 56 3PX 0.70336 57 3PY 0.48408 58 3PZ 0.63426 59 4XX -0.01326 60 4YY 0.00729 61 4ZZ -0.00775 62 4XY 0.00550 63 4XZ 0.00246 64 4YZ 0.00762 65 5 H 1S 0.51904 66 2S 0.28234 67 6 H 1S 0.51793 68 2S 0.28891 69 7 H 1S 0.52056 70 2S 0.30666 71 8 H 1S 0.51904 72 2S 0.28234 73 9 H 1S 0.52056 74 2S 0.30666 75 10 H 1S 0.51793 76 2S 0.28891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.630874 0.023340 0.003300 -0.048951 0.372762 0.343368 2 S 0.023340 14.924256 0.023344 0.341294 -0.031538 -0.005813 3 C 0.003300 0.023344 5.630871 -0.048951 0.004118 -0.014468 4 O -0.048951 0.341294 -0.048951 8.371817 0.000973 0.002080 5 H 0.372762 -0.031538 0.004118 0.000973 0.503684 -0.025792 6 H 0.343368 -0.005813 -0.014468 0.002080 -0.025792 0.522120 7 H 0.313891 0.006068 -0.000944 0.001783 -0.022614 -0.022087 8 H 0.004118 -0.031538 0.372762 0.000973 -0.000074 -0.000055 9 H -0.000944 0.006068 0.313890 0.001783 -0.000086 0.000447 10 H -0.014468 -0.005814 0.343367 0.002081 -0.000055 0.007041 7 8 9 10 1 C 0.313891 0.004118 -0.000944 -0.014468 2 S 0.006068 -0.031538 0.006068 -0.005814 3 C -0.000944 0.372762 0.313890 0.343367 4 O 0.001783 0.000973 0.001783 0.002081 5 H -0.022614 -0.000074 -0.000086 -0.000055 6 H -0.022087 -0.000055 0.000447 0.007041 7 H 0.550520 -0.000086 0.000235 0.000447 8 H -0.000086 0.503684 -0.022614 -0.025792 9 H 0.000235 -0.022614 0.550521 -0.022087 10 H 0.000447 -0.025792 -0.022087 0.522120 Mulliken atomic charges: 1 1 C -0.627290 2 S 0.750331 3 C -0.627289 4 O -0.624884 5 H 0.198621 6 H 0.193159 7 H 0.172786 8 H 0.198621 9 H 0.172785 10 H 0.193160 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062724 2 S 0.750331 3 C -0.062723 4 O -0.624884 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.116969 2 S 0.848523 3 C -0.116967 4 O -0.662281 5 H 0.026774 6 H -0.001085 7 H -0.001842 8 H 0.026774 9 H -0.001842 10 H -0.001085 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.093122 2 S 0.848523 3 C -0.093121 4 O -0.662281 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 370.1521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -3.8887 Z= -0.5498 Tot= 3.9274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4863 YY= -36.0900 ZZ= -32.5535 XY= -0.0002 XZ= 0.0000 YZ= -1.5210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8903 YY= -3.7134 ZZ= -0.1769 XY= -0.0002 XZ= 0.0000 YZ= -1.5210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -5.5413 ZZZ= 3.4329 XYY= -0.0002 XXY= 1.9946 XXZ= -1.0673 XZZ= 0.0000 YZZ= 0.1152 YYZ= -3.2732 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.1527 YYYY= -199.5938 ZZZZ= -69.5999 XXXY= -0.0002 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 2.1934 ZZZX= 0.0000 ZZZY= -0.6061 XXYY= -69.7099 XXZZ= -48.6716 YYZZ= -43.2696 XXYZ= 0.4605 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.816357311155D+02 E-N=-1.670598720156D+03 KE= 5.503986564437D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.98513 120.97989 2 (A)--O -19.09934 29.03092 3 (A)--O -10.21397 15.88138 4 (A)--O -10.21397 15.88092 5 (A)--O -8.03219 18.51050 6 (A)--O -5.99614 17.50340 7 (A)--O -5.99545 17.51490 8 (A)--O -5.98947 17.52531 9 (A)--O -0.99678 2.66245 10 (A)--O -0.78777 1.82105 11 (A)--O -0.72023 1.38170 12 (A)--O -0.60412 2.15153 13 (A)--O -0.46556 1.06678 14 (A)--O -0.45674 1.14289 15 (A)--O -0.45501 1.36232 16 (A)--O -0.42583 1.02583 17 (A)--O -0.39718 2.07380 18 (A)--O -0.39169 1.34777 19 (A)--O -0.35042 2.02464 20 (A)--O -0.26010 2.08785 21 (A)--O -0.22241 2.22349 22 (A)--V 0.04266 1.93503 23 (A)--V 0.04847 1.73452 24 (A)--V 0.07938 1.01965 25 (A)--V 0.09668 2.36051 26 (A)--V 0.12075 0.84730 27 (A)--V 0.13785 1.23753 28 (A)--V 0.14707 1.13627 29 (A)--V 0.16196 1.01083 30 (A)--V 0.17721 1.05727 31 (A)--V 0.33732 2.15040 32 (A)--V 0.36079 2.03036 33 (A)--V 0.42673 2.31180 34 (A)--V 0.43310 2.39422 35 (A)--V 0.47039 1.86024 36 (A)--V 0.50926 1.95245 37 (A)--V 0.56105 2.05627 38 (A)--V 0.56794 1.83408 39 (A)--V 0.61885 1.92620 40 (A)--V 0.73914 2.02282 41 (A)--V 0.77490 2.24866 42 (A)--V 0.79701 2.54145 43 (A)--V 0.81917 2.32237 44 (A)--V 0.84403 2.58664 45 (A)--V 0.85036 2.56273 46 (A)--V 0.88577 2.42955 47 (A)--V 0.89011 2.66726 48 (A)--V 0.89580 2.57263 49 (A)--V 0.90589 2.54119 50 (A)--V 0.92844 2.66295 51 (A)--V 0.99369 2.83157 52 (A)--V 1.06981 3.39982 53 (A)--V 1.08671 3.40585 54 (A)--V 1.15381 3.78939 55 (A)--V 1.22761 2.39966 56 (A)--V 1.30897 2.35112 57 (A)--V 1.50126 2.66513 58 (A)--V 1.64641 2.85443 59 (A)--V 1.67249 2.88831 60 (A)--V 1.72575 2.96684 61 (A)--V 1.76157 2.95189 62 (A)--V 1.86609 2.87389 63 (A)--V 1.87697 2.87013 64 (A)--V 2.04802 3.31484 65 (A)--V 2.06745 3.41290 66 (A)--V 2.09647 3.76210 67 (A)--V 2.16804 3.70817 68 (A)--V 2.20071 3.58005 69 (A)--V 2.22418 3.62211 70 (A)--V 2.23859 3.61769 71 (A)--V 2.25693 3.63859 72 (A)--V 2.75742 5.00462 73 (A)--V 3.81201 10.50709 74 (A)--V 3.91442 12.09419 75 (A)--V 4.18696 10.22963 76 (A)--V 4.19997 10.67719 Total kinetic energy from orbitals= 5.503986564437D+02 Exact polarizability: 47.046 0.000 46.486 0.000 0.804 34.142 Approx polarizability: 62.435 0.000 77.596 0.000 5.477 49.896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006434 -0.000001818 -0.000018336 2 16 -0.000002790 -0.000015893 0.000002864 3 6 0.000016797 -0.000002659 0.000009031 4 8 0.000001445 0.000013609 -0.000001485 5 1 0.000008252 0.000002002 0.000004667 6 1 -0.000001476 0.000002036 0.000011067 7 1 -0.000001856 -0.000000928 -0.000000688 8 1 -0.000003342 0.000002075 -0.000008967 9 1 0.000000107 -0.000000642 0.000001819 10 1 -0.000010703 0.000002218 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018336 RMS 0.000007430 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000002( 11) -0.000018( 21) 2 S -0.000003( 2) -0.000016( 12) 0.000003( 22) 3 C 0.000017( 3) -0.000003( 13) 0.000009( 23) 4 O 0.000001( 4) 0.000014( 14) -0.000001( 24) 5 H 0.000008( 5) 0.000002( 15) 0.000005( 25) 6 H -0.000001( 6) 0.000002( 16) 0.000011( 26) 7 H -0.000002( 7) -0.000001( 17) -0.000001( 27) 8 H -0.000003( 8) 0.000002( 18) -0.000009( 28) 9 H 0.000000( 9) -0.000001( 19) 0.000002( 29) 10 H -0.000011( 10) 0.000002( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000018336 RMS 0.000007430 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. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6357311155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 181.6357311155 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. Keep R1 integrals in memory in canonical form, NReq= 5054992. SCF Done: E(RB+HF-LYP) = -553.187019983 A.U. after 9 cycles Convg = 0.4452D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. Store integrals in memory, NReq= 4712624. 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 42.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.98513 -19.09935 -10.21670 -10.21126 -8.03220 Alpha occ. eigenvalues -- -5.99616 -5.99546 -5.98948 -0.99679 -0.78785 Alpha occ. eigenvalues -- -0.72021 -0.60411 -0.46575 -0.45770 -0.45422 Alpha occ. eigenvalues -- -0.42567 -0.39722 -0.39150 -0.35041 -0.26011 Alpha occ. eigenvalues -- -0.22242 Alpha virt. eigenvalues -- 0.04261 0.04845 0.07916 0.09662 0.12008 Alpha virt. eigenvalues -- 0.13765 0.14757 0.16236 0.17744 0.33726 Alpha virt. eigenvalues -- 0.36084 0.42673 0.43309 0.47034 0.50924 Alpha virt. eigenvalues -- 0.55958 0.56944 0.61888 0.73913 0.77488 Alpha virt. eigenvalues -- 0.79693 0.81922 0.84369 0.85027 0.88556 Alpha virt. eigenvalues -- 0.89016 0.89618 0.90600 0.92841 0.99384 Alpha virt. eigenvalues -- 1.06980 1.08671 1.15380 1.22758 1.30900 Alpha virt. eigenvalues -- 1.50125 1.64636 1.67240 1.72585 1.76160 Alpha virt. eigenvalues -- 1.86608 1.87696 2.04801 2.06743 2.09640 Alpha virt. eigenvalues -- 2.16811 2.20058 2.22359 2.23916 2.25705 Alpha virt. eigenvalues -- 2.75742 3.81201 3.91441 4.18646 4.20046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.621572 0.030390 0.003308 -0.048952 0.374044 0.344035 2 S 0.030390 14.924557 0.016036 0.341243 -0.031314 -0.006380 3 C 0.003308 0.016036 5.640623 -0.048935 0.004042 -0.014495 4 O -0.048952 0.341243 -0.048935 8.371830 0.000911 0.002016 5 H 0.374044 -0.031314 0.004042 0.000911 0.491787 -0.024872 6 H 0.344035 -0.006380 -0.014495 0.002016 -0.024872 0.520085 7 H 0.314471 0.005263 -0.000913 0.001784 -0.021873 -0.022057 8 H 0.004194 -0.031751 0.371258 0.001039 -0.000074 -0.000055 9 H -0.000974 0.006877 0.313297 0.001783 -0.000082 0.000430 10 H -0.014439 -0.005241 0.342669 0.002145 -0.000055 0.007042 7 8 9 10 1 C 0.314471 0.004194 -0.000974 -0.014439 2 S 0.005263 -0.031751 0.006877 -0.005241 3 C -0.000913 0.371258 0.313297 0.342669 4 O 0.001784 0.001039 0.001783 0.002145 5 H -0.021873 -0.000074 -0.000082 -0.000055 6 H -0.022057 -0.000055 0.000430 0.007042 7 H 0.548638 -0.000089 0.000235 0.000464 8 H -0.000089 0.515889 -0.023362 -0.026730 9 H 0.000235 -0.023362 0.552407 -0.022118 10 H 0.000464 -0.026730 -0.022118 0.524184 Mulliken atomic charges: 1 1 C -0.627649 2 S 0.750319 3 C -0.626890 4 O -0.624863 5 H 0.207487 6 H 0.194250 7 H 0.174078 8 H 0.189681 9 H 0.171508 10 H 0.192080 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.051835 2 S 0.750319 3 C -0.073622 4 O -0.624863 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.114898 2 S 0.848545 3 C -0.119115 4 O -0.662249 5 H 0.034930 6 H 0.000410 7 H 0.000113 8 H 0.018584 9 H -0.003751 10 H -0.002567 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079445 2 S 0.848545 3 C -0.106850 4 O -0.662249 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 370.1533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2261 Y= -3.8887 Z= -0.5498 Tot= 3.9339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4879 YY= -36.0898 ZZ= -32.5536 XY= 0.0938 XZ= -0.0007 YZ= -1.5210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8892 YY= -3.7127 ZZ= -0.1765 XY= 0.0938 XZ= -0.0007 YZ= -1.5210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2937 YYY= -5.5409 ZZZ= 3.4329 XYY= -0.2746 XXY= 1.9946 XXZ= -1.0669 XZZ= -0.1552 YZZ= 0.1153 YYZ= -3.2731 XYZ= 0.0401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.1723 YYYY= -199.5934 ZZZZ= -69.6006 XXXY= 0.6537 XXXZ= -0.0534 YYYX= 0.2914 YYYZ= 2.1938 ZZZX= -0.0264 ZZZY= -0.6059 XXYY= -69.7112 XXZZ= -48.6730 YYZZ= -43.2698 XXYZ= 0.4607 YYXZ= -0.0352 ZZXY= 0.0722 N-N= 1.816357311155D+02 E-N=-1.670598541628D+03 KE= 5.503986585834D+02 Exact polarizability: 47.049 0.005 46.488 -0.036 0.803 34.143 Approx polarizability: 62.443 -0.033 77.599 -0.067 5.476 49.898 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252298 0.000210629 -0.000193795 2 16 -0.001385824 0.000021487 0.000006142 3 6 0.000292341 -0.000241003 0.000213981 4 8 0.000867597 -0.000008872 -0.000010692 5 1 0.000091559 -0.000067527 0.000016303 6 1 -0.000040113 0.000105368 -0.000040558 7 1 -0.000067782 0.000074152 -0.000066606 8 1 0.000104897 0.000069114 -0.000020671 9 1 -0.000061665 -0.000072624 0.000063532 10 1 -0.000053309 -0.000090724 0.000032364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385824 RMS 0.000321059 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. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6357311155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 181.6357311155 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. Keep R1 integrals in memory in canonical form, NReq= 5054992. SCF Done: E(RB+HF-LYP) = -553.187019842 A.U. after 9 cycles Convg = 0.4450D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. Store integrals in memory, NReq= 4712624. 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= 3.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.98513 -19.09935 -10.21670 -10.21126 -8.03220 Alpha occ. eigenvalues -- -5.99616 -5.99546 -5.98948 -0.99679 -0.78785 Alpha occ. eigenvalues -- -0.72021 -0.60411 -0.46575 -0.45770 -0.45422 Alpha occ. eigenvalues -- -0.42567 -0.39722 -0.39150 -0.35041 -0.26011 Alpha occ. eigenvalues -- -0.22242 Alpha virt. eigenvalues -- 0.04261 0.04845 0.07916 0.09662 0.12008 Alpha virt. eigenvalues -- 0.13765 0.14757 0.16236 0.17744 0.33726 Alpha virt. eigenvalues -- 0.36084 0.42673 0.43309 0.47034 0.50925 Alpha virt. eigenvalues -- 0.55958 0.56944 0.61888 0.73913 0.77488 Alpha virt. eigenvalues -- 0.79693 0.81922 0.84369 0.85027 0.88556 Alpha virt. eigenvalues -- 0.89016 0.89618 0.90600 0.92841 0.99384 Alpha virt. eigenvalues -- 1.06980 1.08671 1.15380 1.22758 1.30900 Alpha virt. eigenvalues -- 1.50125 1.64636 1.67240 1.72585 1.76160 Alpha virt. eigenvalues -- 1.86608 1.87696 2.04801 2.06743 2.09640 Alpha virt. eigenvalues -- 2.16811 2.20058 2.22359 2.23916 2.25705 Alpha virt. eigenvalues -- 2.75742 3.81201 3.91441 4.18646 4.20046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.640627 0.016032 0.003308 -0.048935 0.371258 0.342669 2 S 0.016032 14.924558 0.030394 0.341243 -0.031751 -0.005240 3 C 0.003308 0.030394 5.621569 -0.048953 0.004194 -0.014439 4 O -0.048935 0.341243 -0.048953 8.371830 0.001039 0.002145 5 H 0.371258 -0.031751 0.004194 0.001039 0.515889 -0.026730 6 H 0.342669 -0.005240 -0.014439 0.002145 -0.026730 0.524185 7 H 0.313297 0.006877 -0.000974 0.001783 -0.023362 -0.022119 8 H 0.004042 -0.031314 0.374044 0.000911 -0.000074 -0.000055 9 H -0.000913 0.005263 0.314470 0.001784 -0.000089 0.000464 10 H -0.014495 -0.006380 0.344035 0.002017 -0.000055 0.007042 7 8 9 10 1 C 0.313297 0.004042 -0.000913 -0.014495 2 S 0.006877 -0.031314 0.005263 -0.006380 3 C -0.000974 0.374044 0.314470 0.344035 4 O 0.001783 0.000911 0.001784 0.002017 5 H -0.023362 -0.000074 -0.000089 -0.000055 6 H -0.022119 -0.000055 0.000464 0.007042 7 H 0.552407 -0.000082 0.000235 0.000430 8 H -0.000082 0.491787 -0.021873 -0.024872 9 H 0.000235 -0.021873 0.548639 -0.022057 10 H 0.000430 -0.024872 -0.022057 0.520085 Mulliken atomic charges: 1 1 C -0.626890 2 S 0.750319 3 C -0.627649 4 O -0.624863 5 H 0.189681 6 H 0.192079 7 H 0.171508 8 H 0.207487 9 H 0.174077 10 H 0.194251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073622 2 S 0.750319 3 C -0.051834 4 O -0.624863 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.119116 2 S 0.848545 3 C -0.114897 4 O -0.662249 5 H 0.018585 6 H -0.002568 7 H -0.003752 8 H 0.034929 9 H 0.000113 10 H 0.000411 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106851 2 S 0.848545 3 C -0.079444 4 O -0.662249 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 370.1533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2259 Y= -3.8887 Z= -0.5498 Tot= 3.9338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4879 YY= -36.0898 ZZ= -32.5536 XY= -0.0942 XZ= 0.0006 YZ= -1.5210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8892 YY= -3.7127 ZZ= -0.1765 XY= -0.0942 XZ= 0.0006 YZ= -1.5210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2939 YYY= -5.5409 ZZZ= 3.4329 XYY= 0.2741 XXY= 1.9946 XXZ= -1.0669 XZZ= 0.1552 YZZ= 0.1153 YYZ= -3.2731 XYZ= -0.0402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.1724 YYYY= -199.5934 ZZZZ= -69.6006 XXXY= -0.6542 XXXZ= 0.0533 YYYX= -0.2915 YYYZ= 2.1938 ZZZX= 0.0263 ZZZY= -0.6059 XXYY= -69.7112 XXZZ= -48.6730 YYZZ= -43.2698 XXYZ= 0.4607 YYXZ= 0.0352 ZZXY= -0.0720 N-N= 1.816357311155D+02 E-N=-1.670598540023D+03 KE= 5.503986585821D+02 Exact polarizability: 47.049 -0.005 46.488 0.036 0.803 34.143 Approx polarizability: 62.443 0.034 77.599 0.067 5.476 49.898 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292584 -0.000241808 0.000213471 2 16 0.001386472 0.000021540 0.000006151 3 6 -0.000252506 0.000211426 -0.000193261 4 8 -0.000867930 -0.000008915 -0.000010729 5 1 -0.000104912 0.000069333 -0.000020697 6 1 0.000053684 -0.000090387 0.000032386 7 1 0.000061368 -0.000072630 0.000063855 8 1 -0.000091585 -0.000067730 0.000016338 9 1 0.000067488 0.000074140 -0.000066940 10 1 0.000040505 0.000105031 -0.000040576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386472 RMS 0.000321212 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. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6357311155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 181.6357311155 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. Keep R1 integrals in memory in canonical form, NReq= 5054992. SCF Done: E(RB+HF-LYP) = -553.189909943 A.U. after 9 cycles Convg = 0.6659D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. Store integrals in memory, NReq= 4712624. 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 42.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.98465 -19.09978 -10.21214 -10.21214 -8.03178 Alpha occ. eigenvalues -- -5.99576 -5.99501 -5.98908 -0.99734 -0.78658 Alpha occ. eigenvalues -- -0.71831 -0.60291 -0.46395 -0.45499 -0.45348 Alpha occ. eigenvalues -- -0.42350 -0.39717 -0.39033 -0.35070 -0.26069 Alpha occ. eigenvalues -- -0.22287 Alpha virt. eigenvalues -- 0.04311 0.04854 0.08240 0.09856 0.12233 Alpha virt. eigenvalues -- 0.14046 0.14915 0.16549 0.17934 0.33652 Alpha virt. eigenvalues -- 0.36085 0.42742 0.43376 0.47128 0.51078 Alpha virt. eigenvalues -- 0.56371 0.57007 0.61993 0.74136 0.77608 Alpha virt. eigenvalues -- 0.79862 0.81972 0.84547 0.85054 0.88554 Alpha virt. eigenvalues -- 0.89237 0.89909 0.90770 0.92997 0.99544 Alpha virt. eigenvalues -- 1.06775 1.08489 1.15322 1.22827 1.31103 Alpha virt. eigenvalues -- 1.50113 1.64809 1.67436 1.72738 1.76228 Alpha virt. eigenvalues -- 1.86484 1.87554 2.04712 2.06698 2.09777 Alpha virt. eigenvalues -- 2.16982 2.20266 2.22612 2.24045 2.25871 Alpha virt. eigenvalues -- 2.75598 3.81058 3.91488 4.18891 4.20161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.620970 0.031339 0.001585 -0.048929 0.371592 0.344261 2 S 0.031339 14.918431 0.031343 0.339805 -0.031608 -0.006616 3 C 0.001585 0.031343 5.620967 -0.048930 0.004104 -0.014163 4 O -0.048929 0.339805 -0.048930 8.382329 0.001005 0.002021 5 H 0.371592 -0.031608 0.004104 0.001005 0.507849 -0.025919 6 H 0.344261 -0.006616 -0.014163 0.002021 -0.025919 0.519667 7 H 0.316993 0.005287 -0.000904 0.001757 -0.022188 -0.021375 8 H 0.004104 -0.031608 0.371592 0.001005 -0.000075 -0.000051 9 H -0.000905 0.005287 0.316992 0.001757 -0.000082 0.000424 10 H -0.014163 -0.006617 0.344261 0.002021 -0.000051 0.006922 7 8 9 10 1 C 0.316993 0.004104 -0.000905 -0.014163 2 S 0.005287 -0.031608 0.005287 -0.006617 3 C -0.000904 0.371592 0.316992 0.344261 4 O 0.001757 0.001005 0.001757 0.002021 5 H -0.022188 -0.000075 -0.000082 -0.000051 6 H -0.021375 -0.000051 0.000424 0.006922 7 H 0.538764 -0.000082 0.000238 0.000424 8 H -0.000082 0.507848 -0.022188 -0.025919 9 H 0.000238 -0.022188 0.538764 -0.021375 10 H 0.000424 -0.025919 -0.021375 0.519667 Mulliken atomic charges: 1 1 C -0.626847 2 S 0.744957 3 C -0.626847 4 O -0.633841 5 H 0.195373 6 H 0.194830 7 H 0.181086 8 H 0.195373 9 H 0.181086 10 H 0.194830 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055558 2 S 0.744957 3 C -0.055557 4 O -0.633841 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.114873 2 S 0.843051 3 C -0.114871 4 O -0.674459 5 H 0.024397 6 H 0.000638 7 H 0.005541 8 H 0.024397 9 H 0.005541 10 H 0.000638 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.084297 2 S 0.843051 3 C -0.084295 4 O -0.674459 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 370.0426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -4.1115 Z= -0.5535 Tot= 4.1486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4449 YY= -35.9985 ZZ= -32.5391 XY= -0.0002 XZ= 0.0000 YZ= -1.5260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8826 YY= -3.6710 ZZ= -0.2116 XY= -0.0002 XZ= 0.0000 YZ= -1.5260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -6.4628 ZZZ= 3.4735 XYY= -0.0002 XXY= 1.6461 XXZ= -1.0347 XZZ= 0.0000 YZZ= -0.0534 YYZ= -3.3549 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.2039 YYYY= -198.9554 ZZZZ= -69.5261 XXXY= -0.0002 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 2.2084 ZZZX= 0.0000 ZZZY= -0.6182 XXYY= -69.1826 XXZZ= -48.5952 YYZZ= -43.1979 XXYZ= 0.4501 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.816357311155D+02 E-N=-1.670637603218D+03 KE= 5.503996226677D+02 Exact polarizability: 47.051 0.000 46.310 0.000 0.722 34.080 Approx polarizability: 62.434 0.000 77.081 0.000 5.253 49.758 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106720 0.000288851 -0.000218550 2 16 0.000000297 -0.002383498 -0.000286412 3 6 -0.000106937 0.000289660 -0.000218036 4 8 -0.000000140 0.001893412 0.000815237 5 1 -0.000057999 -0.000094551 -0.000053076 6 1 0.000100706 -0.000078902 -0.000085534 7 1 0.000016301 0.000129511 0.000092652 8 1 0.000057969 -0.000094767 -0.000053045 9 1 -0.000016590 0.000129516 0.000092316 10 1 -0.000100325 -0.000079232 -0.000085551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383498 RMS 0.000589548 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. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6357311155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 181.6357311155 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. Keep R1 integrals in memory in canonical form, NReq= 5054992. SCF Done: E(RB+HF-LYP) = -553.184127886 A.U. after 9 cycles Convg = 0.7000D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. Store integrals in memory, NReq= 4712624. 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= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.98561 -19.09894 -10.21582 -10.21582 -8.03260 Alpha occ. eigenvalues -- -5.99654 -5.99591 -5.98988 -0.99625 -0.78899 Alpha occ. eigenvalues -- -0.72217 -0.60534 -0.46722 -0.45852 -0.45657 Alpha occ. eigenvalues -- -0.42817 -0.39717 -0.39306 -0.35014 -0.25951 Alpha occ. eigenvalues -- -0.22198 Alpha virt. eigenvalues -- 0.04218 0.04835 0.07621 0.09478 0.11924 Alpha virt. eigenvalues -- 0.13535 0.14455 0.15883 0.17511 0.33809 Alpha virt. eigenvalues -- 0.36072 0.42574 0.43274 0.46949 0.50773 Alpha virt. eigenvalues -- 0.55839 0.56584 0.61776 0.73691 0.77371 Alpha virt. eigenvalues -- 0.79536 0.81861 0.84257 0.84996 0.88616 Alpha virt. eigenvalues -- 0.88783 0.89250 0.90406 0.92702 0.99196 Alpha virt. eigenvalues -- 1.07184 1.08853 1.15440 1.22695 1.30691 Alpha virt. eigenvalues -- 1.50138 1.64473 1.67062 1.72411 1.76083 Alpha virt. eigenvalues -- 1.86733 1.87837 2.04890 2.06782 2.09524 Alpha virt. eigenvalues -- 2.16626 2.19877 2.22222 2.23671 2.25514 Alpha virt. eigenvalues -- 2.75885 3.81342 3.91395 4.18499 4.19832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.641151 0.015142 0.005059 -0.048963 0.373917 0.342452 2 S 0.015142 14.930578 0.015145 0.342658 -0.031475 -0.004996 3 C 0.005059 0.015145 5.641148 -0.048963 0.004132 -0.014779 4 O -0.048963 0.342658 -0.048963 8.361354 0.000942 0.002141 5 H 0.373917 -0.031475 0.004132 0.000942 0.499541 -0.025666 6 H 0.342452 -0.004996 -0.014779 0.002141 -0.025666 0.524585 7 H 0.310557 0.006884 -0.000987 0.001809 -0.023043 -0.022803 8 H 0.004132 -0.031475 0.373917 0.000942 -0.000072 -0.000060 9 H -0.000988 0.006885 0.310556 0.001809 -0.000089 0.000471 10 H -0.014779 -0.004997 0.342452 0.002142 -0.000060 0.007161 7 8 9 10 1 C 0.310557 0.004132 -0.000988 -0.014779 2 S 0.006884 -0.031475 0.006885 -0.004997 3 C -0.000987 0.373917 0.310556 0.342452 4 O 0.001809 0.000942 0.001809 0.002142 5 H -0.023043 -0.000072 -0.000089 -0.000060 6 H -0.022803 -0.000060 0.000471 0.007161 7 H 0.562548 -0.000089 0.000232 0.000471 8 H -0.000089 0.499541 -0.023043 -0.025666 9 H 0.000232 -0.023043 0.562549 -0.022803 10 H 0.000471 -0.025666 -0.022803 0.524585 Mulliken atomic charges: 1 1 C -0.627681 2 S 0.755652 3 C -0.627680 4 O -0.615870 5 H 0.201874 6 H 0.191494 7 H 0.164422 8 H 0.201873 9 H 0.164422 10 H 0.191495 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.069891 2 S 0.755652 3 C -0.069891 4 O -0.615870 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.119113 2 S 0.854024 3 C -0.119112 4 O -0.650046 5 H 0.029197 6 H -0.002799 7 H -0.009274 8 H 0.029196 9 H -0.009274 10 H -0.002799 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101989 2 S 0.854024 3 C -0.101989 4 O -0.650046 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 370.2636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -3.6650 Z= -0.5458 Tot= 3.7054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5282 YY= -36.1832 ZZ= -32.5683 XY= -0.0002 XZ= 0.0000 YZ= -1.5163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8984 YY= -3.7566 ZZ= -0.1418 XY= -0.0002 XZ= 0.0000 YZ= -1.5163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -4.6130 ZZZ= 3.3929 XYY= -0.0002 XXY= 2.3448 XXZ= -1.0992 XZZ= 0.0000 YZZ= 0.2844 YYZ= -3.1899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.1058 YYYY= -200.2495 ZZZZ= -69.6755 XXXY= -0.0002 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 2.1756 ZZZX= 0.0000 ZZZY= -0.5944 XXYY= -70.2429 XXZZ= -48.7492 YYZZ= -43.3436 XXYZ= 0.4701 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.816357311155D+02 E-N=-1.670559543850D+03 KE= 5.503976980101D+02 Exact polarizability: 47.040 0.000 46.668 0.000 0.885 34.207 Approx polarizability: 62.439 0.000 78.129 0.000 5.703 50.037 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152252 -0.000297313 0.000239663 2 16 0.000000350 0.002417494 0.000289783 3 6 0.000152023 -0.000296520 0.000240194 4 8 -0.000000193 -0.001872500 -0.000825951 5 1 0.000075006 0.000091520 0.000050453 6 1 -0.000084792 0.000086713 0.000075920 7 1 -0.000021607 -0.000153533 -0.000098059 8 1 -0.000075018 0.000091315 0.000050483 9 1 0.000021305 -0.000153545 -0.000098381 10 1 0.000085176 0.000086368 0.000075896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417494 RMS 0.000594301 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. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6357311155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 181.6357311155 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. Keep R1 integrals in memory in canonical form, NReq= 5054992. SCF Done: E(RB+HF-LYP) = -553.187405697 A.U. after 9 cycles Convg = 0.5072D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. Store integrals in memory, NReq= 4712624. 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 42.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.98489 -19.09954 -10.21447 -10.21446 -8.03193 Alpha occ. eigenvalues -- -5.99590 -5.99520 -5.98918 -0.99695 -0.78799 Alpha occ. eigenvalues -- -0.72069 -0.60440 -0.46603 -0.45700 -0.45525 Alpha occ. eigenvalues -- -0.42668 -0.39764 -0.39194 -0.35032 -0.26051 Alpha occ. eigenvalues -- -0.22244 Alpha virt. eigenvalues -- 0.04303 0.04920 0.07856 0.09665 0.12093 Alpha virt. eigenvalues -- 0.13638 0.14716 0.16239 0.17471 0.34023 Alpha virt. eigenvalues -- 0.36179 0.42738 0.43286 0.47016 0.50891 Alpha virt. eigenvalues -- 0.56026 0.56745 0.61887 0.73886 0.77483 Alpha virt. eigenvalues -- 0.79705 0.81932 0.84386 0.84899 0.88503 Alpha virt. eigenvalues -- 0.88987 0.89541 0.90466 0.92797 0.99317 Alpha virt. eigenvalues -- 1.06923 1.08623 1.15399 1.22738 1.30851 Alpha virt. eigenvalues -- 1.50062 1.64594 1.67204 1.72538 1.76108 Alpha virt. eigenvalues -- 1.86555 1.87642 2.04754 2.06702 2.09599 Alpha virt. eigenvalues -- 2.16760 2.20012 2.22371 2.23812 2.25637 Alpha virt. eigenvalues -- 2.75687 3.81155 3.91462 4.18644 4.19961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.630742 0.024181 0.003935 -0.048844 0.373369 0.340514 2 S 0.024181 14.910246 0.024185 0.342195 -0.031478 -0.005341 3 C 0.003935 0.024185 5.630739 -0.048844 0.004116 -0.014874 4 O -0.048844 0.342195 -0.048844 8.374465 0.000980 0.002146 5 H 0.373369 -0.031478 0.004116 0.000980 0.501396 -0.026463 6 H 0.340514 -0.005341 -0.014874 0.002146 -0.026463 0.534314 7 H 0.315555 0.005808 -0.000875 0.001767 -0.022116 -0.022481 8 H 0.004116 -0.031478 0.373369 0.000980 -0.000073 -0.000061 9 H -0.000875 0.005808 0.315554 0.001767 -0.000084 0.000445 10 H -0.014874 -0.005341 0.340514 0.002146 -0.000061 0.007311 7 8 9 10 1 C 0.315555 0.004116 -0.000875 -0.014874 2 S 0.005808 -0.031478 0.005808 -0.005341 3 C -0.000875 0.373369 0.315554 0.340514 4 O 0.001767 0.000980 0.001767 0.002146 5 H -0.022116 -0.000073 -0.000084 -0.000061 6 H -0.022481 -0.000061 0.000445 0.007311 7 H 0.545068 -0.000084 0.000226 0.000445 8 H -0.000084 0.501396 -0.022116 -0.026463 9 H 0.000226 -0.022116 0.545068 -0.022481 10 H 0.000445 -0.026463 -0.022481 0.534313 Mulliken atomic charges: 1 1 C -0.627819 2 S 0.761214 3 C -0.627818 4 O -0.628758 5 H 0.200414 6 H 0.184489 7 H 0.176688 8 H 0.200414 9 H 0.176687 10 H 0.184489 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066228 2 S 0.761214 3 C -0.066228 4 O -0.628758 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.117075 2 S 0.858734 3 C -0.117074 4 O -0.666953 5 H 0.028214 6 H -0.008286 7 H 0.001255 8 H 0.028214 9 H 0.001255 10 H -0.008286 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.095891 2 S 0.858734 3 C -0.095890 4 O -0.666953 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 370.1725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -3.8924 Z= -0.7140 Tot= 3.9573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4734 YY= -36.0826 ZZ= -32.6011 XY= -0.0002 XZ= 0.0000 YZ= -1.4599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9123 YY= -3.6969 ZZ= -0.2154 XY= -0.0002 XZ= 0.0000 YZ= -1.4599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -5.6713 ZZZ= 3.0020 XYY= -0.0002 XXY= 2.0088 XXZ= -1.3260 XZZ= 0.0000 YZZ= 0.1982 YYZ= -3.5040 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.9360 YYYY= -199.3933 ZZZZ= -69.8234 XXXY= -0.0002 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 2.3408 ZZZX= 0.0000 ZZZY= -0.4041 XXYY= -69.6630 XXZZ= -48.8225 YYZZ= -43.3664 XXYZ= 0.6578 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.816357311155D+02 E-N=-1.670592303591D+03 KE= 5.503993816630D+02 Exact polarizability: 47.009 0.000 46.406 0.000 0.739 34.199 Approx polarizability: 62.392 0.000 77.380 0.000 5.307 49.947 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059260 -0.000048640 0.000096169 2 16 0.000000328 0.000186528 -0.001023669 3 6 0.000059037 -0.000047842 0.000096694 4 8 -0.000000169 -0.000125814 0.000998217 5 1 0.000051614 -0.000044784 -0.000157787 6 1 0.000045965 -0.000048484 0.000143457 7 1 -0.000044099 0.000111426 -0.000069213 8 1 -0.000051640 -0.000044994 -0.000157755 9 1 0.000043808 0.000111418 -0.000069548 10 1 -0.000045584 -0.000048813 0.000143436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023669 RMS 0.000275242 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. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6357311155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 181.6357311155 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. Keep R1 integrals in memory in canonical form, NReq= 5054992. SCF Done: E(RB+HF-LYP) = -553.186588051 A.U. after 9 cycles Convg = 0.5120D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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. Store integrals in memory, NReq= 4712624. 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= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 42.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.98538 -19.09916 -10.21350 -10.21349 -8.03246 Alpha occ. eigenvalues -- -5.99641 -5.99573 -5.98979 -0.99663 -0.78758 Alpha occ. eigenvalues -- -0.71979 -0.60385 -0.46512 -0.45649 -0.45479 Alpha occ. eigenvalues -- -0.42498 -0.39672 -0.39145 -0.35053 -0.25970 Alpha occ. eigenvalues -- -0.22241 Alpha virt. eigenvalues -- 0.04225 0.04770 0.08001 0.09673 0.12051 Alpha virt. eigenvalues -- 0.13954 0.14691 0.16147 0.17982 0.33441 Alpha virt. eigenvalues -- 0.35980 0.42597 0.43339 0.47065 0.50961 Alpha virt. eigenvalues -- 0.56184 0.56844 0.61882 0.73941 0.77495 Alpha virt. eigenvalues -- 0.79696 0.81902 0.84417 0.85169 0.88636 Alpha virt. eigenvalues -- 0.89047 0.89606 0.90721 0.92895 0.99424 Alpha virt. eigenvalues -- 1.07038 1.08719 1.15362 1.22785 1.30943 Alpha virt. eigenvalues -- 1.50190 1.64688 1.67294 1.72612 1.76204 Alpha virt. eigenvalues -- 1.86661 1.87750 2.04848 2.06786 2.09694 Alpha virt. eigenvalues -- 2.16847 2.20130 2.22464 2.23904 2.25748 Alpha virt. eigenvalues -- 2.75797 3.81246 3.91420 4.18745 4.20031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.631267 0.022434 0.002685 -0.049058 0.372155 0.345999 2 S 0.022434 14.938454 0.022438 0.340341 -0.031596 -0.006272 3 C 0.002685 0.022438 5.631264 -0.049059 0.004120 -0.014074 4 O -0.049058 0.340341 -0.049059 8.369184 0.000967 0.002016 5 H 0.372155 -0.031596 0.004120 0.000967 0.505969 -0.025127 6 H 0.345999 -0.006272 -0.014074 0.002016 -0.025127 0.510205 7 H 0.312187 0.006336 -0.001015 0.001799 -0.023115 -0.021693 8 H 0.004120 -0.031596 0.372155 0.000967 -0.000074 -0.000050 9 H -0.001015 0.006337 0.312186 0.001799 -0.000087 0.000449 10 H -0.014074 -0.006272 0.345999 0.002016 -0.000050 0.006780 7 8 9 10 1 C 0.312187 0.004120 -0.001015 -0.014074 2 S 0.006336 -0.031596 0.006337 -0.006272 3 C -0.001015 0.372155 0.312186 0.345999 4 O 0.001799 0.000967 0.001799 0.002016 5 H -0.023115 -0.000074 -0.000087 -0.000050 6 H -0.021693 -0.000050 0.000449 0.006780 7 H 0.556010 -0.000087 0.000244 0.000449 8 H -0.000087 0.505969 -0.023115 -0.025127 9 H 0.000244 -0.023115 0.556010 -0.021692 10 H 0.000449 -0.025127 -0.021692 0.510205 Mulliken atomic charges: 1 1 C -0.626701 2 S 0.739396 3 C -0.626701 4 O -0.620973 5 H 0.196839 6 H 0.201766 7 H 0.168885 8 H 0.196838 9 H 0.168885 10 H 0.201766 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059212 2 S 0.739396 3 C -0.059211 4 O -0.620973 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.116896 2 S 0.838293 3 C -0.116895 4 O -0.657549 5 H 0.025384 6 H 0.006048 7 H -0.004908 8 H 0.025383 9 H -0.004908 10 H 0.006049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.090372 2 S 0.838293 3 C -0.090371 4 O -0.657549 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 370.1332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -3.8847 Z= -0.3860 Tot= 3.9038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4990 YY= -36.0975 ZZ= -32.5079 XY= -0.0002 XZ= 0.0000 YZ= -1.5815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8691 YY= -3.7294 ZZ= -0.1397 XY= -0.0002 XZ= 0.0000 YZ= -1.5815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -5.4099 ZZZ= 3.8617 XYY= -0.0002 XXY= 1.9804 XXZ= -0.8095 XZZ= 0.0000 YZZ= 0.0338 YYZ= -3.0427 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.3687 YYYY= -199.7961 ZZZZ= -69.3879 XXXY= -0.0002 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 2.0477 ZZZX= 0.0000 ZZZY= -0.8046 XXYY= -69.7575 XXZZ= -48.5242 YYZZ= -43.1756 XXYZ= 0.2644 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.816357311155D+02 E-N=-1.670604606321D+03 KE= 5.503978366190D+02 Exact polarizability: 47.081 0.000 46.568 0.000 0.866 34.089 Approx polarizability: 62.480 0.000 77.817 0.000 5.645 49.853 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023372 0.000043440 -0.000099407 2 16 0.000000320 -0.000167761 0.001024169 3 6 -0.000023597 0.000044244 -0.000098889 4 8 -0.000000165 0.000110571 -0.001009387 5 1 -0.000035144 0.000037703 0.000156297 6 1 -0.000031946 0.000058727 -0.000128288 7 1 0.000041061 -0.000111398 0.000063904 8 1 0.000035127 0.000037493 0.000156325 9 1 -0.000041360 -0.000111397 0.000063582 10 1 0.000032332 0.000058380 -0.000128308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024169 RMS 0.000274779 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= 3 J= 2 Difference= 2.1539929875D-04 Isotropic polarizability= 42.56 Bohr**3. 1 2 3 1 0.470464D+02 2 0.115120D-04 0.464873D+02 3 -0.839503D-05 0.803129D+00 0.341430D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.5780440197D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 6 D= 4.2894563838D-04 Max difference in off-diagonal hyperpolarizabilities= 5.2656798755D-03 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.527040D-03 K= 2 block: 1 2 1 0.276291D+01 2 -0.206149D-02 -0.944938D+02 K= 3 block: 1 2 3 1 -0.191321D+02 2 -0.438561D-03 -0.430202D+02 3 -0.803654D-03 -0.335410D+02 0.291336D+02 Full mass-weighted force constant matrix: Low frequencies --- -11.6212 -0.0039 -0.0035 0.0036 5.7057 6.2770 Low frequencies --- 183.3539 231.0793 283.3821 Diagonal vibrational polarizability: 3.8355163 4.3437649 2.1921818 Diagonal vibrational hyperpolarizability: -0.0007064 -7.0820196 -15.8053936 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 -- 183.3449 231.0612 283.3821 Red. masses -- 1.0311 1.0616 2.5723 Frc consts -- 0.0204 0.0334 0.1217 IR Inten -- 0.0002 0.4952 0.6140 Raman Activ -- 0.0615 0.0678 1.6736 Depolar (P) -- 0.7500 0.5525 0.7038 Depolar (U) -- 0.8571 0.7117 0.8262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.00 -0.02 0.16 -0.14 0.02 2 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.09 0.01 3 6 0.00 -0.02 -0.03 0.00 0.00 -0.02 -0.16 -0.14 0.02 4 8 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.13 -0.05 5 1 -0.03 -0.18 -0.30 -0.03 -0.20 -0.37 0.02 -0.40 0.06 6 1 -0.17 0.39 0.08 -0.21 0.35 0.03 0.22 -0.20 0.01 7 1 0.22 -0.14 0.35 0.23 -0.14 0.28 0.42 -0.11 -0.03 8 1 -0.03 0.18 0.30 0.03 -0.20 -0.37 -0.02 -0.40 0.06 9 1 0.22 0.14 -0.35 -0.23 -0.14 0.28 -0.42 -0.11 -0.03 10 1 -0.17 -0.39 -0.08 0.21 0.35 0.03 -0.22 -0.20 0.01 4 5 6 A A A Frequencies -- 295.6819 359.6511 634.7908 Red. masses -- 4.1325 3.1699 4.7247 Frc consts -- 0.2129 0.2416 1.1217 IR Inten -- 7.1136 7.5224 10.0463 Raman Activ -- 3.4680 1.5096 26.7143 Depolar (P) -- 0.7500 0.2718 0.1181 Depolar (U) -- 0.8571 0.4274 0.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.17 -0.05 -0.13 -0.05 -0.08 0.27 0.18 -0.09 2 16 -0.12 0.00 0.00 0.00 -0.03 0.17 0.00 -0.14 0.12 3 6 -0.07 0.17 0.05 0.13 -0.05 -0.08 -0.27 0.18 -0.09 4 8 0.35 0.00 0.00 0.00 0.17 -0.14 0.00 -0.05 -0.05 5 1 -0.16 -0.39 -0.14 -0.06 -0.03 -0.29 0.32 0.22 -0.20 6 1 -0.17 -0.27 -0.06 -0.46 -0.26 -0.07 0.06 0.07 -0.08 7 1 0.23 -0.12 -0.14 0.02 0.04 -0.24 0.27 0.23 -0.18 8 1 -0.16 0.39 0.14 0.06 -0.03 -0.29 -0.32 0.22 -0.20 9 1 0.23 0.12 0.14 -0.02 0.04 -0.24 -0.27 0.23 -0.18 10 1 -0.17 0.27 0.06 0.46 -0.26 -0.07 -0.06 0.07 -0.08 7 8 9 A A A Frequencies -- 664.9124 904.8221 944.4746 Red. masses -- 4.2882 1.1833 1.3660 Frc consts -- 1.1170 0.5708 0.7179 IR Inten -- 20.4121 2.1482 5.8620 Raman Activ -- 15.8231 1.0146 6.4738 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 -0.20 -0.20 0.09 0.06 -0.03 0.05 -0.04 0.05 0.09 2 16 0.21 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 3 6 -0.20 0.20 -0.09 0.06 0.03 -0.05 -0.04 -0.05 -0.09 4 8 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 5 1 -0.08 0.02 0.08 0.31 0.29 -0.28 -0.13 -0.20 -0.08 6 1 -0.17 -0.03 0.10 -0.42 -0.11 0.08 -0.25 -0.33 0.06 7 1 -0.46 -0.28 0.23 -0.17 0.02 -0.08 0.39 0.22 -0.23 8 1 -0.08 -0.02 -0.08 0.31 -0.29 0.28 -0.13 0.20 0.08 9 1 -0.46 0.28 -0.23 -0.17 -0.02 0.08 0.39 -0.22 0.23 10 1 -0.17 0.03 -0.10 -0.42 0.11 -0.08 -0.25 0.33 -0.06 10 11 12 A A A Frequencies -- 972.0048 1038.6119 1102.3788 Red. masses -- 1.5954 1.3702 6.9582 Frc consts -- 0.8881 0.8708 4.9821 IR Inten -- 12.8488 22.8775 111.4578 Raman Activ -- 9.0129 6.9966 6.7122 Depolar (P) -- 0.7203 0.6333 0.3914 Depolar (U) -- 0.8374 0.7755 0.5626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.08 -0.07 0.06 -0.07 0.02 -0.06 -0.07 2 16 0.00 0.03 -0.02 0.00 -0.03 0.04 0.00 0.22 0.18 3 6 0.03 0.07 0.08 0.07 0.06 -0.07 -0.02 -0.06 -0.07 4 8 0.00 -0.13 -0.04 0.00 0.01 -0.01 0.00 -0.38 -0.28 5 1 -0.15 -0.21 -0.07 -0.32 -0.28 0.25 0.08 0.15 0.12 6 1 -0.21 -0.30 0.05 0.41 0.11 -0.10 0.12 0.25 -0.04 7 1 0.40 0.24 -0.24 0.20 0.00 0.07 -0.35 -0.22 0.23 8 1 0.15 -0.21 -0.07 0.32 -0.28 0.25 -0.08 0.15 0.12 9 1 -0.40 0.24 -0.24 -0.20 0.00 0.07 0.35 -0.22 0.23 10 1 0.21 -0.30 0.05 -0.41 0.11 -0.10 -0.12 0.25 -0.04 13 14 15 A A A Frequencies -- 1346.9460 1370.4061 1471.0732 Red. masses -- 1.1914 1.1863 1.0549 Frc consts -- 1.2735 1.3127 1.3450 IR Inten -- 0.7702 6.5109 9.3605 Raman Activ -- 1.3204 0.6130 3.9399 Depolar (P) -- 0.7500 0.5874 0.7500 Depolar (U) -- 0.8571 0.7401 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.03 0.06 0.06 -0.03 -0.03 0.02 -0.03 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.05 0.03 -0.06 0.06 -0.03 -0.03 -0.02 0.03 4 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 -0.19 -0.31 0.16 -0.20 -0.31 0.15 0.11 0.28 0.03 6 1 -0.31 -0.24 -0.02 -0.30 -0.26 -0.02 0.05 -0.37 -0.07 7 1 -0.33 -0.11 0.23 -0.32 -0.11 0.25 0.26 -0.19 0.40 8 1 -0.19 0.31 -0.16 0.20 -0.31 0.15 0.11 -0.28 -0.03 9 1 -0.33 0.11 -0.23 0.32 -0.11 0.25 0.26 0.19 -0.40 10 1 -0.31 0.24 0.02 0.30 -0.26 -0.02 0.05 0.37 0.07 16 17 18 A A A Frequencies -- 1484.2052 1488.8433 1506.8170 Red. masses -- 1.0478 1.0543 1.0517 Frc consts -- 1.3599 1.3770 1.4070 IR Inten -- 3.0614 0.4663 19.9740 Raman Activ -- 26.5935 32.5038 2.7204 Depolar (P) -- 0.7227 0.7500 0.7418 Depolar (U) -- 0.8391 0.8571 0.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.01 0.03 0.03 0.01 -0.03 -0.03 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.03 0.02 -0.02 -0.01 -0.03 -0.03 -0.01 -0.03 -0.03 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.12 0.29 0.00 0.02 -0.16 -0.48 -0.02 0.16 0.48 6 1 0.06 -0.38 -0.06 0.36 -0.23 -0.04 -0.37 0.20 0.03 7 1 0.27 -0.18 0.39 -0.24 0.00 0.04 0.25 -0.01 -0.03 8 1 -0.12 0.29 0.00 0.02 0.16 0.48 0.02 0.16 0.48 9 1 -0.27 -0.18 0.39 -0.24 0.00 -0.04 -0.25 -0.01 -0.03 10 1 -0.06 -0.38 -0.06 0.36 0.23 0.04 0.37 0.20 0.03 19 20 21 A A A Frequencies -- 3060.2625 3062.5961 3156.6675 Red. masses -- 1.0299 1.0296 1.1075 Frc consts -- 5.6826 5.6897 6.5018 IR Inten -- 4.6325 7.2416 0.0396 Raman Activ -- 0.1277 205.9780 8.2943 Depolar (P) -- 0.7499 0.0023 0.7500 Depolar (U) -- 0.8571 0.0046 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.00 -0.03 -0.06 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.01 0.02 -0.02 0.01 0.00 0.03 0.06 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.28 0.16 -0.08 0.30 -0.17 0.08 -0.04 0.01 -0.02 6 1 0.05 -0.04 0.43 -0.04 0.04 -0.44 0.05 -0.05 0.49 7 1 0.02 -0.40 -0.21 -0.02 0.38 0.20 -0.02 0.45 0.22 8 1 -0.28 -0.16 0.08 -0.30 -0.17 0.08 -0.04 -0.01 0.02 9 1 0.02 0.40 0.21 0.02 0.38 0.20 -0.02 -0.45 -0.22 10 1 0.05 0.04 -0.43 0.04 0.04 -0.44 0.05 0.05 -0.49 22 23 24 A A A Frequencies -- 3160.8067 3168.4649 3168.9710 Red. masses -- 1.1069 1.1049 1.1054 Frc consts -- 6.5158 6.5355 6.5404 IR Inten -- 14.3581 3.3066 4.7745 Raman Activ -- 103.8634 39.8528 107.5944 Depolar (P) -- 0.7489 0.7500 0.6974 Depolar (U) -- 0.8564 0.8571 0.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.05 0.04 -0.03 -0.05 0.04 -0.02 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.06 -0.05 -0.04 0.03 0.05 0.04 -0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.02 0.01 0.53 -0.29 0.14 0.52 -0.29 0.14 6 1 -0.05 0.06 -0.49 0.02 -0.02 0.26 0.01 -0.01 0.23 7 1 0.02 -0.44 -0.22 0.00 -0.18 -0.10 0.00 -0.23 -0.12 8 1 0.02 0.02 0.01 0.53 0.29 -0.14 -0.52 -0.29 0.14 9 1 -0.02 -0.44 -0.22 0.00 0.18 0.10 0.00 -0.23 -0.12 10 1 0.05 0.06 -0.49 0.02 0.02 -0.26 -0.01 -0.01 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 267.29444 268.68442 445.17873 X 0.00040 1.00000 0.00000 Y 0.99965 -0.00040 -0.02631 Z 0.02631 -0.00001 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32404 0.32236 0.19456 Rotational constants (GHZ): 6.75188 6.71696 4.05397 Zero-point vibrational energy 209712.4 (Joules/Mol) 50.12247 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.79 332.45 407.72 425.42 517.46 (Kelvin) 913.32 956.66 1301.84 1358.89 1398.50 1494.33 1586.08 1937.95 1971.71 2116.54 2135.44 2142.11 2167.97 4403.03 4406.39 4541.74 4547.69 4558.71 4559.44 Zero-point correction= 0.079875 (Hartree/Particle) Thermal correction to Energy= 0.085530 Thermal correction to Enthalpy= 0.086474 Thermal correction to Gibbs Free Energy= 0.051538 Sum of electronic and zero-point Energies= -553.107061 Sum of electronic and thermal Energies= -553.101406 Sum of electronic and thermal Enthalpies= -553.100461 Sum of electronic and thermal Free Energies= -553.135398 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.671 18.933 73.530 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 24.973 Vibrational 51.894 12.971 9.580 Vibration 1 0.631 1.862 2.294 Vibration 2 0.653 1.794 1.871 Vibration 3 0.682 1.704 1.513 Vibration 4 0.690 1.682 1.441 Vibration 5 0.734 1.555 1.124 Q Log10(Q) Ln(Q) Total Bot 0.196938D-23 -23.705670 -54.584321 Total V=0 0.108221D+14 13.034312 30.012612 Vib (Bot) 0.113602D-35 -35.944613 -82.765530 Vib (Bot) 1 0.109421D+01 0.039099 0.090028 Vib (Bot) 2 0.852012D+00 -0.069554 -0.160155 Vib (Bot) 3 0.677238D+00 -0.169259 -0.389732 Vib (Bot) 4 0.644735D+00 -0.190619 -0.438916 Vib (Bot) 5 0.509753D+00 -0.292640 -0.673829 Vib (V=0) 0.624264D+01 0.795369 1.831404 Vib (V=0) 1 0.170303D+01 0.231223 0.532410 Vib (V=0) 2 0.148789D+01 0.172570 0.397358 Vib (V=0) 3 0.134181D+01 0.127692 0.294023 Vib (V=0) 4 0.131589D+01 0.119221 0.274516 Vib (V=0) 5 0.121404D+01 0.084232 0.193951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432713 17.114455 Rotational 0.640073D+05 4.806230 11.066753 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006434 -0.000001818 -0.000018336 2 16 -0.000002790 -0.000015893 0.000002864 3 6 0.000016797 -0.000002659 0.000009031 4 8 0.000001445 0.000013609 -0.000001485 5 1 0.000008252 0.000002002 0.000004667 6 1 -0.000001476 0.000002036 0.000011067 7 1 -0.000001856 -0.000000928 -0.000000688 8 1 -0.000003342 0.000002075 -0.000008967 9 1 0.000000107 -0.000000642 0.000001819 10 1 -0.000010703 0.000002218 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018336 RMS 0.000007430 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000002( 11) -0.000018( 21) 2 S -0.000003( 2) -0.000016( 12) 0.000003( 22) 3 C 0.000017( 3) -0.000003( 13) 0.000009( 23) 4 O 0.000001( 4) 0.000014( 14) -0.000001( 24) 5 H 0.000008( 5) 0.000002( 15) 0.000005( 25) 6 H -0.000001( 6) 0.000002( 16) 0.000011( 26) 7 H -0.000002( 7) -0.000001( 17) -0.000001( 27) 8 H -0.000003( 8) 0.000002( 18) -0.000009( 28) 9 H 0.000000( 9) -0.000001( 19) 0.000002( 29) 10 H -0.000011( 10) 0.000002( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000018336 RMS 0.000007430 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 --- 0.00135 0.00254 0.00845 0.01879 0.01943 Eigenvalues --- 0.04285 0.05250 0.05251 0.08588 0.10336 Eigenvalues --- 0.10409 0.10575 0.13023 0.14740 0.18658 Eigenvalues --- 0.29060 0.29391 0.54106 0.55390 0.73982 Eigenvalues --- 0.79074 0.79200 0.85966 0.96584 Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000021 -0.000008 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.54952 -0.00001 0.00000 -0.00001 0.00000 -0.54952 Y1 0.49103 0.00000 0.00000 0.00000 0.00002 0.49106 Z1 -2.93680 -0.00002 0.00000 -0.00003 -0.00003 -2.93683 X2 -0.61599 0.00000 0.00000 -0.00001 0.00000 -0.61599 Y2 0.48435 -0.00002 0.00000 0.00004 0.00006 0.48441 Z2 0.53536 0.00000 0.00000 0.00001 0.00000 0.53536 X3 2.83176 0.00002 0.00000 0.00003 0.00004 2.83180 Y3 0.49333 0.00000 0.00000 0.00000 0.00002 0.49334 Z3 0.95163 0.00001 0.00000 0.00002 0.00001 0.95164 X4 -1.57566 0.00000 0.00000 0.00004 0.00004 -1.57562 Y4 -2.07256 0.00001 0.00000 0.00003 0.00006 -2.07250 Z4 1.37139 0.00000 0.00000 -0.00005 -0.00005 1.37133 X5 -2.51005 0.00001 0.00000 0.00001 0.00002 -2.51004 Y5 0.39609 0.00000 0.00000 -0.00015 -0.00012 0.39597 Z5 -3.57798 0.00000 0.00000 0.00003 0.00002 -3.57795 X6 0.47913 0.00000 0.00000 0.00009 0.00010 0.47923 Y6 -1.17102 0.00000 0.00000 -0.00001 0.00001 -1.17101 Z6 -3.61082 0.00001 0.00000 0.00023 0.00022 -3.61060 X7 0.32849 0.00000 0.00000 -0.00011 -0.00010 0.32840 Y7 2.23319 0.00000 0.00000 0.00001 0.00003 2.23322 Z7 -3.62330 0.00000 0.00000 -0.00012 -0.00013 -3.62343 X8 3.19456 0.00000 0.00000 -0.00002 -0.00001 3.19455 Y8 0.39997 0.00000 0.00000 -0.00017 -0.00016 0.39982 Z8 2.98227 -0.00001 0.00000 -0.00001 -0.00002 2.98225 X9 3.63253 0.00000 0.00000 0.00008 0.00009 3.63262 Y9 2.23541 0.00000 0.00000 0.00003 0.00005 2.23545 Z9 0.17625 0.00000 0.00000 0.00015 0.00015 0.17640 X10 3.64303 -0.00001 0.00000 -0.00018 -0.00018 3.64285 Y10 -1.16890 0.00000 0.00000 0.00002 0.00003 -1.16887 Z10 0.02767 0.00000 0.00000 -0.00015 -0.00016 0.02751 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.931665D-09 Optimization completed. -- Stationary point found. 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SOPHOCLES Job cpu time: 0 days 0 hours 11 minutes 23.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:02:06 2010.