Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5092. 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; ------------------------ Methanesulfonyl chloride ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60488 -1.63414 0.46694 H 0.53954 -1.57238 1.55353 H 1.63666 -1.57475 0.11961 S -0.31979 -0.25839 -0.24274 Cl 0.77939 1.36623 0.58894 O -0.10576 -0.22862 -1.68302 O -1.65163 -0.22105 0.34541 H 0.12069 -2.54228 0.09787 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 0.604878 -1.634141 0.466943 2 1 0 0.539541 -1.572383 1.553529 3 1 0 1.636662 -1.574747 0.119609 4 16 0 -0.319791 -0.258387 -0.242735 5 17 0 0.779390 1.366226 0.588940 6 8 0 -0.105757 -0.228621 -1.683022 7 8 0 -1.651634 -0.221052 0.345411 8 1 0 0.120689 -2.542280 0.097870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090299 0.000000 3 H 1.090297 1.805493 0.000000 4 S 1.803151 2.385708 2.385750 0.000000 5 Cl 3.007912 3.102157 3.099114 2.130551 0.000000 6 O 2.665114 3.563336 2.845620 1.456407 2.913560 7 O 2.665227 2.843746 3.563196 1.456405 2.913525 8 H 1.093330 1.798633 1.798546 2.350788 3.993927 6 7 8 6 O 0.000000 7 O 2.550359 0.000000 8 H 2.928459 2.930957 0.000000 Stoichiometry CH3ClO2S Framework group C1[X(CH3ClO2S)] Deg. of freedom 18 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 -0.975586 1.517419 -0.000314 2 1 0 -0.602261 1.999065 -0.904414 3 1 0 -0.597994 2.000816 0.901073 4 16 0 -0.432590 -0.202031 0.000013 5 17 0 1.676651 0.098555 0.000020 6 8 0 -0.778783 -0.814287 1.275323 7 8 0 -0.778641 -0.814904 -1.275036 8 1 0 -2.068467 1.486194 0.002385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417658 2.6048057 2.5209048 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.843590284622 2.867506659736 -0.000593884698 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 -1.843590284622 2.867506659736 -0.000593884698 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 -1.843590284622 2.867506659736 -0.000593884698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.843590284622 2.867506659736 -0.000593884698 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.138108852945 3.777685198244 -1.709095447893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.138108852945 3.777685198244 -1.709095447893 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -1.130045353736 3.780994610105 1.702781409880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -1.130045353736 3.780994610105 1.702781409880 0.1612777588D+00 0.1000000000D+01 Atom S4 Shell 9 S 6 bf 20 - 20 -0.817476785224 -0.381783199753 0.000024801176 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 S4 Shell 10 SP 6 bf 21 - 24 -0.817476785224 -0.381783199753 0.000024801176 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 S4 Shell 11 SP 3 bf 25 - 28 -0.817476785224 -0.381783199753 0.000024801176 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 S4 Shell 12 SP 1 bf 29 - 32 -0.817476785224 -0.381783199753 0.000024801176 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S4 Shell 13 D 1 bf 33 - 38 -0.817476785224 -0.381783199753 0.000024801176 0.6500000000D+00 0.1000000000D+01 Atom Cl5 Shell 14 S 6 bf 39 - 39 3.168411027290 0.186241535395 0.000037335541 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl5 Shell 15 SP 6 bf 40 - 43 3.168411027290 0.186241535395 0.000037335541 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl5 Shell 16 SP 3 bf 44 - 47 3.168411027290 0.186241535395 0.000037335541 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl5 Shell 17 SP 1 bf 48 - 51 3.168411027290 0.186241535395 0.000037335541 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 18 D 1 bf 52 - 57 3.168411027290 0.186241535395 0.000037335541 0.7500000000D+00 0.1000000000D+01 Atom O6 Shell 19 S 6 bf 58 - 58 -1.471685864106 -1.538778800918 2.410011144703 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 20 SP 3 bf 59 - 62 -1.471685864106 -1.538778800918 2.410011144703 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 21 SP 1 bf 63 - 66 -1.471685864106 -1.538778800918 2.410011144703 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 22 D 1 bf 67 - 72 -1.471685864106 -1.538778800918 2.410011144703 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 23 S 6 bf 73 - 73 -1.471417548306 -1.539945592272 -2.409468680904 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 24 SP 3 bf 74 - 77 -1.471417548306 -1.539945592272 -2.409468680904 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 25 SP 1 bf 78 - 81 -1.471417548306 -1.539945592272 -2.409468680904 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 26 D 1 bf 82 - 87 -1.471417548306 -1.539945592272 -2.409468680904 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 88 - 88 -3.908835686639 2.808500473089 0.004506112799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 89 - 89 -3.908835686639 2.808500473089 0.004506112799 0.1612777588D+00 0.1000000000D+01 There are 89 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. 89 basis functions, 200 primitive gaussians, 89 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0425555995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (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) 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) = -1048.68066327 A.U. after 15 cycles Convg = 0.8148D-08 -V/T = 2.0043 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 89 NOA= 29 NOB= 29 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 149 with in-core refinement. Isotropic polarizability for W= 0.000000 45.14 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56139 -89.14396 -19.18880 -19.18879 -10.26375 Alpha occ. eigenvalues -- -9.48040 -8.17368 -7.24395 -7.23444 -7.23411 Alpha occ. eigenvalues -- -6.13895 -6.13696 -6.13585 -1.14651 -1.04426 Alpha occ. eigenvalues -- -0.86168 -0.80109 -0.64053 -0.53749 -0.51617 Alpha occ. eigenvalues -- -0.50529 -0.46665 -0.46453 -0.37456 -0.37207 Alpha occ. eigenvalues -- -0.34683 -0.34464 -0.33799 -0.32149 Alpha virt. eigenvalues -- -0.08725 0.03621 0.06210 0.07440 0.07945 Alpha virt. eigenvalues -- 0.12054 0.12857 0.31435 0.32469 0.35167 Alpha virt. eigenvalues -- 0.39943 0.40345 0.45857 0.46312 0.50893 Alpha virt. eigenvalues -- 0.50931 0.53705 0.55614 0.67678 0.70671 Alpha virt. eigenvalues -- 0.73859 0.78634 0.78778 0.83149 0.83445 Alpha virt. eigenvalues -- 0.85416 0.85655 0.89556 0.90414 0.90661 Alpha virt. eigenvalues -- 0.96194 0.99244 1.02371 1.07426 1.15340 Alpha virt. eigenvalues -- 1.16012 1.18837 1.22553 1.39678 1.54994 Alpha virt. eigenvalues -- 1.66095 1.67078 1.76527 1.76805 1.79911 Alpha virt. eigenvalues -- 1.80994 1.93449 2.01132 2.04387 2.11097 Alpha virt. eigenvalues -- 2.15938 2.20902 2.25212 2.71208 2.78580 Alpha virt. eigenvalues -- 3.78297 3.78793 3.86307 4.14330 4.21705 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.56139 -89.14396 -19.18880 -19.18879 -10.26375 1 1 C 1S 0.00000 -0.00001 0.00000 -0.00001 0.99286 2 2S 0.00002 0.00005 -0.00002 -0.00009 0.05028 3 2PX 0.00000 0.00004 0.00000 -0.00001 0.00013 4 2PY 0.00000 -0.00012 -0.00001 -0.00004 -0.00054 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 3S -0.00002 0.00041 0.00017 0.00070 -0.01601 7 3PX -0.00006 -0.00008 0.00004 0.00018 -0.00046 8 3PY 0.00006 0.00009 -0.00009 -0.00039 0.00152 9 3PZ 0.00000 0.00000 -0.00041 0.00010 0.00000 10 4XX -0.00002 -0.00003 0.00000 0.00000 -0.00925 11 4YY 0.00000 -0.00008 0.00001 0.00004 -0.00945 12 4ZZ -0.00001 -0.00003 -0.00001 -0.00003 -0.00921 13 4XY 0.00001 0.00003 0.00000 -0.00001 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0.00000 0.00000 0.00000 89 2S 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 5XZ 0.00126 57 5YZ 0.00000 0.00005 58 6 O 1S 0.00000 0.00000 2.08045 59 2S 0.00000 0.00000 -0.04403 0.52763 60 2PX 0.00000 0.00000 0.00000 0.00000 0.68331 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00004 0.00000 -0.04319 0.46718 0.00000 64 3PX 0.00012 0.00002 0.00000 0.00000 0.23489 65 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 66 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 -0.00042 -0.00417 0.00000 68 4YY 0.00000 0.00000 -0.00041 -0.00421 0.00000 69 4ZZ 0.00000 0.00000 -0.00048 -0.00207 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.00004 0.00000 0.00000 0.00014 0.00000 79 3PX 0.00012 0.00002 0.00000 0.00000 -0.00028 80 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.00001 0.00000 0.00001 -0.00004 0.00000 82 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00006 0.00001 61 62 63 64 65 61 2PY 0.70999 62 2PZ 0.00000 0.58643 63 3S 0.00000 0.00000 0.84146 64 3PX 0.00000 0.00000 0.00000 0.32522 65 3PY 0.23412 0.00000 0.00000 0.00000 0.31313 66 3PZ 0.00000 0.16079 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 -0.00922 0.00000 0.00000 68 4YY 0.00000 0.00000 -0.01084 0.00000 0.00000 69 4ZZ 0.00000 0.00000 -0.01187 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00014 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 -0.00028 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 77 2PZ 0.00000 -0.00002 -0.00066 0.00000 0.00000 78 3S 0.00000 -0.00065 0.00067 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.00330 0.00000 80 3PY 0.00001 0.00000 0.00000 0.00000 -0.00009 81 3PZ 0.00000 -0.00343 -0.00529 0.00000 0.00000 82 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00006 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00024 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 88 8 H 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 89 2S -0.00010 0.00000 0.00006 0.00003 -0.00063 66 67 68 69 70 66 3PZ 0.18493 67 4XX 0.00000 0.00114 68 4YY 0.00000 0.00014 0.00229 69 4ZZ 0.00000 0.00000 -0.00026 0.00368 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00086 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 7 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 74 2S -0.00004 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ -0.00343 0.00000 0.00000 0.00000 0.00000 78 3S -0.00528 0.00002 0.00006 -0.00024 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.01890 0.00010 0.00018 -0.00003 0.00000 82 4XX 0.00010 0.00000 0.00000 0.00000 0.00000 83 4YY 0.00018 0.00000 0.00000 0.00000 0.00000 84 4ZZ -0.00003 0.00000 0.00000 0.00002 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 89 2S -0.00004 0.00002 -0.00001 0.00001 0.00000 71 72 73 74 75 71 4XZ 0.00251 72 4YZ 0.00000 0.00209 73 7 O 1S 0.00000 0.00000 2.08045 74 2S 0.00000 0.00000 -0.04403 0.52763 75 2PX 0.00000 0.00000 0.00000 0.00000 0.68331 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 -0.04319 0.46718 0.00000 79 3PX -0.00006 0.00000 0.00000 0.00000 0.23489 80 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00042 -0.00417 0.00000 83 4YY 0.00000 0.00000 -0.00041 -0.00420 0.00000 84 4ZZ 0.00000 0.00000 -0.00048 -0.00207 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00001 0.00000 0.00006 0.00000 76 77 78 79 80 76 2PY 0.70994 77 2PZ 0.00000 0.58649 78 3S 0.00000 0.00000 0.84142 79 3PX 0.00000 0.00000 0.00000 0.32523 80 3PY 0.23408 0.00000 0.00000 0.00000 0.31305 81 3PZ 0.00000 0.16082 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00922 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.01084 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.01187 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 8 H 1S 0.00000 0.00000 -0.00001 -0.00005 -0.00001 89 2S -0.00009 0.00000 0.00005 0.00002 -0.00062 81 82 83 84 85 81 3PZ 0.18500 82 4XX 0.00000 0.00114 83 4YY 0.00000 0.00014 0.00229 84 4ZZ 0.00000 0.00000 -0.00026 0.00368 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00086 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 8 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 89 2S -0.00005 0.00002 -0.00001 0.00001 0.00000 86 87 88 89 86 4XZ 0.00251 87 4YZ 0.00000 0.00208 88 8 H 1S 0.00000 0.00000 0.20673 89 2S 0.00000 -0.00001 0.08305 0.08955 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.68555 3 2PX 0.73835 4 2PY 0.61941 5 2PZ 0.76326 6 3S 0.70707 7 3PX 0.39901 8 3PY 0.29829 9 3PZ 0.38933 10 4XX 0.00875 11 4YY 0.00049 12 4ZZ 0.00926 13 4XY 0.00328 14 4XZ 0.00422 15 4YZ 0.00601 16 2 H 1S 0.51552 17 2S 0.25207 18 3 H 1S 0.51552 19 2S 0.25205 20 4 S 1S 1.99861 21 2S 1.98877 22 2PX 1.98863 23 2PY 1.98908 24 2PZ 1.98879 25 3S 1.35930 26 3PX 0.86119 27 3PY 0.91351 28 3PZ 0.85616 29 4S 0.10435 30 4PX 0.19696 31 4PY 0.17840 32 4PZ 0.10193 33 5XX 0.03495 34 5YY 0.06758 35 5ZZ 0.09796 36 5XY 0.04546 37 5XZ 0.10890 38 5YZ 0.12683 39 5 Cl 1S 1.99866 40 2S 1.98820 41 2PX 1.98871 42 2PY 1.99220 43 2PZ 1.99238 44 3S 1.47866 45 3PX 0.97811 46 3PY 1.29880 47 3PZ 1.31785 48 4S 0.54360 49 4PX 0.34351 50 4PY 0.63896 51 4PZ 0.62940 52 5XX 0.01331 53 5YY -0.02103 54 5ZZ -0.02278 55 5XY 0.00273 56 5XZ 0.00250 57 5YZ 0.00012 58 6 O 1S 1.99273 59 2S 0.93258 60 2PX 0.96448 61 2PY 1.00349 62 2PZ 0.87267 63 3S 0.99960 64 3PX 0.62505 65 3PY 0.61260 66 3PZ 0.43398 67 4XX -0.00828 68 4YY -0.00599 69 4ZZ 0.00992 70 4XY 0.00258 71 4XZ 0.00810 72 4YZ 0.00828 73 7 O 1S 1.99273 74 2S 0.93259 75 2PX 0.96448 76 2PY 1.00344 77 2PZ 0.87273 78 3S 0.99959 79 3PX 0.62506 80 3PY 0.61249 81 3PZ 0.43407 82 4XX -0.00828 83 4YY -0.00598 84 4ZZ 0.00991 85 4XY 0.00258 86 4XZ 0.00810 87 4YZ 0.00828 88 8 H 1S 0.51356 89 2S 0.25226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.584989 0.346358 0.346391 0.156456 -0.067504 -0.047286 2 H 0.346358 0.471013 -0.020464 -0.010436 -0.001636 0.001807 3 H 0.346391 -0.020464 0.470976 -0.010435 -0.001644 0.000163 4 S 0.156456 -0.010436 -0.010435 13.937306 0.164962 0.390495 5 Cl -0.067504 -0.001636 -0.001644 0.164962 17.165106 -0.049070 6 O -0.047286 0.001807 0.000163 0.390495 -0.049070 8.197035 7 O -0.047287 0.000169 0.001806 0.390525 -0.049064 -0.040636 8 H 0.352049 -0.019212 -0.019219 -0.011508 0.002728 -0.000704 7 8 1 C -0.047287 0.352049 2 H 0.000169 -0.019212 3 H 0.001806 -0.019219 4 S 0.390525 -0.011508 5 Cl -0.049064 0.002728 6 O -0.040636 -0.000704 7 O 8.196993 -0.000711 8 H -0.000711 0.462394 Mulliken atomic charges: 1 1 C -0.624166 2 H 0.232403 3 H 0.232425 4 S 0.992634 5 Cl -0.163878 6 O -0.451806 7 O -0.451795 8 H 0.234183 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.074845 2 H 0.000000 3 H 0.000000 4 S 0.992634 5 Cl -0.163878 6 O -0.451806 7 O -0.451795 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.143714 2 H 0.046408 3 H 0.046442 4 S 1.991572 5 Cl -0.558305 6 O -0.717320 7 O -0.717297 8 H 0.052214 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001349 2 H 0.000000 3 H 0.000000 4 S 1.991572 5 Cl -0.558305 6 O -0.717320 7 O -0.717297 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.9754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1265 Y= 3.7873 Z= -0.0007 Tot= 3.9513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1122 YY= -40.5379 ZZ= -46.9779 XY= -3.8478 XZ= 0.0009 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0971 YY= 2.6714 ZZ= -3.7685 XY= -3.8478 XZ= 0.0009 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5525 YYY= 2.6444 ZZZ= -0.0093 XYY= -2.3275 XXY= 2.8707 XXZ= 0.0056 XZZ= 2.7397 YZZ= 4.5363 YYZ= 0.0029 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6695 YYYY= -191.9983 ZZZZ= -160.1342 XXXY= -1.8692 XXXZ= -0.0203 YYYX= -1.5162 YYYZ= 0.0056 ZZZX= 0.0086 ZZZY= -0.0134 XXYY= -91.3417 XXZZ= -89.3992 YYZZ= -57.7943 XXYZ= 0.0074 YYXZ= 0.0059 ZZXY= -1.9482 N-N= 3.250425555995D+02 E-N=-3.134577722819D+03 KE= 1.044221468397D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.56139 136.90674 2 (A)--O -89.14396 120.98122 3 (A)--O -19.18880 29.02855 4 (A)--O -19.18879 29.02893 5 (A)--O -10.26375 15.88030 6 (A)--O -9.48040 21.54533 7 (A)--O -8.17368 18.52226 8 (A)--O -7.24395 20.53668 9 (A)--O -7.23444 20.55227 10 (A)--O -7.23411 20.55291 11 (A)--O -6.13895 17.52547 12 (A)--O -6.13696 17.50766 13 (A)--O -6.13585 17.52212 14 (A)--O -1.14651 2.72259 15 (A)--O -1.04426 2.93946 16 (A)--O -0.86168 2.79685 17 (A)--O -0.80109 1.89319 18 (A)--O -0.64053 2.70309 19 (A)--O -0.53749 1.89756 20 (A)--O -0.51617 2.15734 21 (A)--O -0.50529 1.84665 22 (A)--O -0.46665 1.36829 23 (A)--O -0.46453 1.90723 24 (A)--O -0.37456 2.14614 25 (A)--O -0.37207 2.25109 26 (A)--O -0.34683 2.30728 27 (A)--O -0.34464 2.21955 28 (A)--O -0.33799 2.35622 29 (A)--O -0.32149 2.50777 30 (A)--V -0.08725 3.25120 31 (A)--V 0.03621 2.54650 32 (A)--V 0.06210 2.59653 33 (A)--V 0.07440 1.94458 34 (A)--V 0.07945 1.20557 35 (A)--V 0.12054 1.19192 36 (A)--V 0.12857 1.31091 37 (A)--V 0.31435 2.18415 38 (A)--V 0.32469 2.18196 39 (A)--V 0.35167 2.29737 40 (A)--V 0.39943 2.28404 41 (A)--V 0.40345 2.98433 42 (A)--V 0.45857 2.66202 43 (A)--V 0.46312 2.51593 44 (A)--V 0.50893 1.93545 45 (A)--V 0.50931 2.14165 46 (A)--V 0.53705 2.07948 47 (A)--V 0.55614 2.38619 48 (A)--V 0.67678 2.67420 49 (A)--V 0.70671 2.33005 50 (A)--V 0.73859 2.52335 51 (A)--V 0.78634 2.56083 52 (A)--V 0.78778 2.58127 53 (A)--V 0.83149 2.50977 54 (A)--V 0.83445 2.56503 55 (A)--V 0.85416 2.62840 56 (A)--V 0.85655 2.60886 57 (A)--V 0.89556 2.69720 58 (A)--V 0.90414 2.69028 59 (A)--V 0.90661 2.76716 60 (A)--V 0.96194 3.29732 61 (A)--V 0.99244 3.26363 62 (A)--V 1.02371 3.57525 63 (A)--V 1.07426 3.19545 64 (A)--V 1.15340 3.43438 65 (A)--V 1.16012 4.48134 66 (A)--V 1.18837 2.92179 67 (A)--V 1.22553 2.78304 68 (A)--V 1.39678 2.65327 69 (A)--V 1.54994 2.77309 70 (A)--V 1.66095 2.92826 71 (A)--V 1.67078 2.86818 72 (A)--V 1.76527 2.82949 73 (A)--V 1.76805 2.84938 74 (A)--V 1.79911 2.93429 75 (A)--V 1.80994 2.92141 76 (A)--V 1.93449 3.34117 77 (A)--V 2.01132 3.44598 78 (A)--V 2.04387 3.39053 79 (A)--V 2.11097 3.82065 80 (A)--V 2.15938 3.58899 81 (A)--V 2.20902 3.63345 82 (A)--V 2.25212 3.73675 83 (A)--V 2.71208 4.91413 84 (A)--V 2.78580 5.11982 85 (A)--V 3.78297 10.64685 86 (A)--V 3.78793 10.46832 87 (A)--V 3.86307 12.32546 88 (A)--V 4.14330 10.44973 89 (A)--V 4.21705 14.92559 Total kinetic energy from orbitals= 1.044221468397D+03 Exact polarizability: 57.744 0.724 39.103 -0.002 0.001 38.561 Approx polarizability: 94.635 8.761 56.146 -0.004 0.007 70.704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142868 -0.000262023 0.000108884 2 1 0.000001111 0.000048023 -0.000001696 3 1 -0.000005211 0.000040414 -0.000011929 4 16 -0.000308640 0.000120261 -0.000237526 5 17 0.000001170 -0.000031641 0.000006287 6 8 -0.000035914 0.000031968 0.000241571 7 8 0.000219022 0.000020754 -0.000107856 8 1 -0.000014405 0.000032245 0.000002266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308640 RMS 0.000128156 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000143( 1) -0.000262( 9) 0.000109( 17) 2 H 0.000001( 2) 0.000048( 10) -0.000002( 18) 3 H -0.000005( 3) 0.000040( 11) -0.000012( 19) 4 S -0.000309( 4) 0.000120( 12) -0.000238( 20) 5 Cl 0.000001( 5) -0.000032( 13) 0.000006( 21) 6 O -0.000036( 6) 0.000032( 14) 0.000242( 22) 7 O 0.000219( 7) 0.000021( 15) -0.000108( 23) 8 H -0.000014( 8) 0.000032( 16) 0.000002( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000308640 RMS 0.000128156 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. 89 basis functions, 200 primitive gaussians, 89 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0425555995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 325.0425555995 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) = -1048.68160389 A.U. after 10 cycles Convg = 0.4167D-08 -V/T = 2.0043 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 89 NOA= 29 NOB= 29 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 45.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56307 -89.14328 -19.18831 -19.18830 -10.26191 Alpha occ. eigenvalues -- -9.48218 -8.17308 -7.24561 -7.23629 -7.23596 Alpha occ. eigenvalues -- -6.13841 -6.13633 -6.13519 -1.14583 -1.04355 Alpha occ. eigenvalues -- -0.86304 -0.80002 -0.63986 -0.53713 -0.51502 Alpha occ. eigenvalues -- -0.50398 -0.46484 -0.46310 -0.37514 -0.37171 Alpha occ. eigenvalues -- -0.34612 -0.34610 -0.33870 -0.32246 Alpha virt. eigenvalues -- -0.08807 0.03769 0.06313 0.07523 0.08276 Alpha virt. eigenvalues -- 0.12358 0.12938 0.31250 0.32776 0.34997 Alpha virt. eigenvalues -- 0.39787 0.40366 0.45630 0.46080 0.50976 Alpha virt. eigenvalues -- 0.51036 0.53611 0.55601 0.67694 0.70808 Alpha virt. eigenvalues -- 0.73911 0.78775 0.78909 0.83359 0.83454 Alpha virt. eigenvalues -- 0.85251 0.85548 0.89646 0.90300 0.90713 Alpha virt. eigenvalues -- 0.96316 0.99388 1.02453 1.07481 1.15449 Alpha virt. eigenvalues -- 1.16092 1.18859 1.22656 1.39772 1.55070 Alpha virt. eigenvalues -- 1.66268 1.67219 1.76626 1.76908 1.80012 Alpha virt. eigenvalues -- 1.81096 1.93540 2.01239 2.04499 2.11270 Alpha virt. eigenvalues -- 2.16126 2.21079 2.25336 2.71312 2.78687 Alpha virt. eigenvalues -- 3.78399 3.78887 3.86380 4.14513 4.21489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578541 0.345823 0.345853 0.162378 -0.067746 -0.047539 2 H 0.345823 0.473059 -0.020837 -0.010533 -0.001527 0.001812 3 H 0.345853 -0.020837 0.473058 -0.010534 -0.001536 0.000155 4 S 0.162378 -0.010533 -0.010534 13.934551 0.155368 0.391824 5 Cl -0.067746 -0.001527 -0.001536 0.155368 17.191663 -0.048774 6 O -0.047539 0.001812 0.000155 0.391824 -0.048774 8.192402 7 O -0.047540 0.000160 0.001811 0.391853 -0.048768 -0.040702 8 H 0.354084 -0.018646 -0.018655 -0.012094 0.002662 -0.000722 7 8 1 C -0.047540 0.354084 2 H 0.000160 -0.018646 3 H 0.001811 -0.018655 4 S 0.391853 -0.012094 5 Cl -0.048768 0.002662 6 O -0.040702 -0.000722 7 O 8.192362 -0.000730 8 H -0.000730 0.450560 Mulliken atomic charges: 1 1 C -0.623854 2 H 0.230690 3 H 0.230683 4 S 0.997186 5 Cl -0.181343 6 O -0.448457 7 O -0.448446 8 H 0.243541 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081060 2 H 0.000000 3 H 0.000000 4 S 0.997186 5 Cl -0.181343 6 O -0.448457 7 O -0.448446 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.140954 2 H 0.045583 3 H 0.045595 4 S 1.992550 5 Cl -0.581777 6 O -0.710751 7 O -0.710728 8 H 0.060483 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010707 2 H 0.000000 3 H 0.000000 4 S 1.992550 5 Cl -0.581777 6 O -0.710751 7 O -0.710728 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.9877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4038 Y= 3.7837 Z= -0.0007 Tot= 4.0357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2304 YY= -40.4776 ZZ= -46.9366 XY= -3.9285 XZ= 0.0007 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9844 YY= 2.7373 ZZ= -3.7217 XY= -3.9285 XZ= 0.0007 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0908 YYY= 2.7112 ZZZ= -0.0093 XYY= -2.6683 XXY= 2.9964 XXZ= 0.0059 XZZ= 2.5228 YZZ= 4.4717 YYZ= 0.0028 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.0361 YYYY= -191.6939 ZZZZ= -159.9745 XXXY= -2.4878 XXXZ= -0.0213 YYYX= -1.8803 YYYZ= 0.0052 ZZZX= 0.0085 ZZZY= -0.0135 XXYY= -91.0149 XXZZ= -89.3767 YYZZ= -57.7516 XXYZ= 0.0079 YYXZ= 0.0056 ZZXY= -1.9070 N-N= 3.250425555995D+02 E-N=-3.134586590109D+03 KE= 1.044223637911D+03 Exact polarizability: 57.689 0.759 39.105 -0.001 0.001 38.609 Approx polarizability: 94.350 8.805 56.168 -0.003 0.007 70.962 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187693 0.000385343 0.000000448 2 1 -0.000093583 -0.000070367 -0.000065177 3 1 -0.000105293 -0.000075483 0.000073617 4 16 -0.004806781 -0.000855765 0.000001824 5 17 0.002260769 0.000290565 -0.000004122 6 8 0.001292727 0.000223853 -0.000599896 7 8 0.001279342 0.000221996 0.000604243 8 1 -0.000014874 -0.000120142 -0.000010937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806781 RMS 0.001179758 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. 89 basis functions, 200 primitive gaussians, 89 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0425555995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 325.0425555995 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) = -1048.67992886 A.U. after 10 cycles Convg = 0.4194D-08 -V/T = 2.0043 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 89 NOA= 29 NOB= 29 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 4.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 45.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55974 -89.14461 -19.18930 -19.18929 -10.26560 Alpha occ. eigenvalues -- -9.47865 -8.17426 -7.24232 -7.23263 -7.23230 Alpha occ. eigenvalues -- -6.13947 -6.13757 -6.13649 -1.14721 -1.04498 Alpha occ. eigenvalues -- -0.86040 -0.80213 -0.64121 -0.53788 -0.51735 Alpha occ. eigenvalues -- -0.50662 -0.46845 -0.46596 -0.37411 -0.37250 Alpha occ. eigenvalues -- -0.34756 -0.34355 -0.33686 -0.32040 Alpha virt. eigenvalues -- -0.08644 0.03472 0.06101 0.07354 0.07599 Alpha virt. eigenvalues -- 0.11767 0.12777 0.31597 0.32160 0.35341 Alpha virt. eigenvalues -- 0.40108 0.40319 0.46067 0.46528 0.50763 Alpha virt. eigenvalues -- 0.50904 0.53799 0.55636 0.67662 0.70534 Alpha virt. eigenvalues -- 0.73805 0.78487 0.78645 0.82926 0.83407 Alpha virt. eigenvalues -- 0.85584 0.85786 0.89442 0.90529 0.90647 Alpha virt. eigenvalues -- 0.96073 0.99099 1.02288 1.07368 1.15229 Alpha virt. eigenvalues -- 1.15932 1.18814 1.22453 1.39584 1.54918 Alpha virt. eigenvalues -- 1.65922 1.66936 1.76428 1.76701 1.79810 Alpha virt. eigenvalues -- 1.80892 1.93357 2.01025 2.04274 2.10923 Alpha virt. eigenvalues -- 2.15749 2.20723 2.25088 2.71103 2.78472 Alpha virt. eigenvalues -- 3.78195 3.78697 3.86234 4.14146 4.21918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.591786 0.346899 0.346936 0.150304 -0.067218 -0.047016 2 H 0.346899 0.468969 -0.020095 -0.010350 -0.001741 0.001802 3 H 0.346936 -0.020095 0.468896 -0.010347 -0.001750 0.000171 4 S 0.150304 -0.010350 -0.010347 13.941123 0.174125 0.389013 5 Cl -0.067218 -0.001741 -0.001750 0.174125 17.138838 -0.049342 6 O -0.047016 0.001802 0.000171 0.389013 -0.049342 8.201740 7 O -0.047018 0.000176 0.001801 0.389044 -0.049336 -0.040564 8 H 0.349740 -0.019787 -0.019791 -0.010881 0.002794 -0.000684 7 8 1 C -0.047018 0.349740 2 H 0.000176 -0.019787 3 H 0.001801 -0.019791 4 S 0.389044 -0.010881 5 Cl -0.049336 0.002794 6 O -0.040564 -0.000684 7 O 8.201696 -0.000692 8 H -0.000692 0.474569 Mulliken atomic charges: 1 1 C -0.624413 2 H 0.234127 3 H 0.234178 4 S 0.987969 5 Cl -0.146370 6 O -0.455118 7 O -0.455106 8 H 0.224733 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068625 2 H 0.000000 3 H 0.000000 4 S 0.987969 5 Cl -0.146370 6 O -0.455118 7 O -0.455106 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.146385 2 H 0.047267 3 H 0.047322 4 S 1.990095 5 Cl -0.534684 6 O -0.723748 7 O -0.723724 8 H 0.043858 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007939 2 H 0.000000 3 H 0.000000 4 S 1.990095 5 Cl -0.534684 6 O -0.723748 7 O -0.723724 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.9651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8490 Y= 3.7907 Z= -0.0007 Tot= 3.8846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9967 YY= -40.5985 ZZ= -47.0190 XY= -3.7665 XZ= 0.0010 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2081 YY= 2.6062 ZZ= -3.8143 XY= -3.7665 XZ= 0.0010 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0134 YYY= 2.5771 ZZZ= -0.0093 XYY= -1.9856 XXY= 2.7422 XXZ= 0.0053 XZZ= 2.9565 YZZ= 4.6005 YYZ= 0.0031 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.3395 YYYY= -192.3047 ZZZZ= -160.2937 XXXY= -1.2444 XXXZ= -0.0193 YYYX= -1.1496 YYYZ= 0.0061 ZZZX= 0.0088 ZZZY= -0.0132 XXYY= -91.6743 XXZZ= -89.4235 YYZZ= -57.8370 XXYZ= 0.0070 YYXZ= 0.0061 ZZXY= -1.9890 N-N= 3.250425555995D+02 E-N=-3.134568583675D+03 KE= 1.044219327560D+03 Exact polarizability: 57.799 0.688 39.102 -0.002 0.001 38.516 Approx polarizability: 94.920 8.712 56.128 -0.004 0.007 70.454 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428836 0.000206941 0.000000885 2 1 0.000175300 0.000018358 0.000067390 3 1 0.000162230 0.000012565 -0.000059602 4 16 0.004572839 0.000064992 0.000001322 5 17 -0.002224719 -0.000243305 -0.000004290 6 8 -0.001133556 -0.000063565 0.000183883 7 8 -0.001146658 -0.000066216 -0.000179325 8 1 0.000023399 0.000070229 -0.000010263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004572839 RMS 0.001097265 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. 89 basis functions, 200 primitive gaussians, 89 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0425555995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 325.0425555995 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) = -1048.67791738 A.U. after 10 cycles Convg = 0.9093D-08 -V/T = 2.0043 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 89 NOA= 29 NOB= 29 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 6.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 45.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56169 -89.14421 -19.18851 -19.18850 -10.26726 Alpha occ. eigenvalues -- -9.48071 -8.17389 -7.24425 -7.23476 -7.23443 Alpha occ. eigenvalues -- -6.13915 -6.13713 -6.13613 -1.14616 -1.04379 Alpha occ. eigenvalues -- -0.86223 -0.80357 -0.64169 -0.53856 -0.51667 Alpha occ. eigenvalues -- -0.50693 -0.46946 -0.46597 -0.37419 -0.37145 Alpha occ. eigenvalues -- -0.34651 -0.34502 -0.33825 -0.32131 Alpha virt. eigenvalues -- -0.08768 0.03521 0.06126 0.07239 0.07510 Alpha virt. eigenvalues -- 0.11671 0.12484 0.31538 0.32461 0.35129 Alpha virt. eigenvalues -- 0.39794 0.40304 0.45769 0.46244 0.50547 Alpha virt. eigenvalues -- 0.50742 0.53667 0.55460 0.67603 0.70580 Alpha virt. eigenvalues -- 0.73749 0.78615 0.78784 0.82825 0.83187 Alpha virt. eigenvalues -- 0.85374 0.85512 0.89313 0.90389 0.90423 Alpha virt. eigenvalues -- 0.96304 0.99412 1.02334 1.07454 1.15413 Alpha virt. eigenvalues -- 1.16069 1.18710 1.22518 1.39606 1.55055 Alpha virt. eigenvalues -- 1.65821 1.66905 1.76613 1.76899 1.79978 Alpha virt. eigenvalues -- 1.81060 1.93468 2.01177 2.04360 2.10791 Alpha virt. eigenvalues -- 2.15664 2.20601 2.25198 2.71296 2.78678 Alpha virt. eigenvalues -- 3.78384 3.78872 3.86269 4.13999 4.21671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.591413 0.345610 0.345641 0.151507 -0.067000 -0.047031 2 H 0.345610 0.477388 -0.021222 -0.010161 -0.001579 0.001823 3 H 0.345641 -0.021222 0.477366 -0.010159 -0.001586 0.000180 4 S 0.151507 -0.010161 -0.010159 13.936837 0.164035 0.391112 5 Cl -0.067000 -0.001579 -0.001586 0.164035 17.166737 -0.049155 6 O -0.047031 0.001823 0.000180 0.391112 -0.049155 8.192007 7 O -0.047033 0.000186 0.001822 0.391142 -0.049149 -0.040780 8 H 0.351954 -0.019628 -0.019635 -0.011320 0.002752 -0.000699 7 8 1 C -0.047033 0.351954 2 H 0.000186 -0.019628 3 H 0.001822 -0.019635 4 S 0.391142 -0.011320 5 Cl -0.049149 0.002752 6 O -0.040780 -0.000699 7 O 8.191961 -0.000707 8 H -0.000707 0.464448 Mulliken atomic charges: 1 1 C -0.625063 2 H 0.227583 3 H 0.227593 4 S 0.997008 5 Cl -0.165056 6 O -0.447457 7 O -0.447442 8 H 0.232835 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062948 2 H 0.000000 3 H 0.000000 4 S 0.997008 5 Cl -0.165056 6 O -0.447457 7 O -0.447442 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.145974 2 H 0.041875 3 H 0.041901 4 S 1.990489 5 Cl -0.559481 6 O -0.709531 7 O -0.709503 8 H 0.050225 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011974 2 H 0.000000 3 H 0.000000 4 S 1.990489 5 Cl -0.559481 6 O -0.709531 7 O -0.709503 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.0711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1300 Y= 3.5993 Z= -0.0007 Tot= 3.7725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1392 YY= -40.6782 ZZ= -46.9394 XY= -3.7651 XZ= 0.0008 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1131 YY= 2.5740 ZZ= -3.6871 XY= -3.7651 XZ= 0.0008 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5285 YYY= 1.8618 ZZZ= -0.0092 XYY= -2.2076 XXY= 2.5805 XXZ= 0.0056 XZZ= 2.6937 YZZ= 4.3027 YYZ= 0.0029 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.9060 YYYY= -193.2690 ZZZZ= -159.9799 XXXY= -1.7421 XXXZ= -0.0202 YYYX= -0.9651 YYYZ= 0.0056 ZZZX= 0.0084 ZZZY= -0.0130 XXYY= -91.5947 XXZZ= -89.3565 YYZZ= -57.8579 XXYZ= 0.0075 YYXZ= 0.0056 ZZXY= -1.8132 N-N= 3.250425555995D+02 E-N=-3.134539340821D+03 KE= 1.044219000383D+03 Exact polarizability: 57.780 0.726 39.189 -0.001 0.001 38.629 Approx polarizability: 94.705 8.814 56.335 -0.004 0.007 70.931 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211549 0.000627386 0.000000852 2 1 0.000019670 -0.000071429 -0.000022428 3 1 0.000007546 -0.000077075 0.000030564 4 16 -0.000371833 -0.003660891 0.000001618 5 17 0.000069885 0.000521430 -0.000004229 6 8 0.000229617 0.001374577 -0.000657317 7 8 0.000216303 0.001372608 0.000661896 8 1 0.000040360 -0.000086607 -0.000010958 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660891 RMS 0.000890246 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. 89 basis functions, 200 primitive gaussians, 89 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0425555995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 325.0425555995 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) = -1048.68354881 A.U. after 10 cycles Convg = 0.8822D-08 -V/T = 2.0043 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 89 NOA= 29 NOB= 29 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 45.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56109 -89.14370 -19.18911 -19.18910 -10.26025 Alpha occ. eigenvalues -- -9.48010 -8.17346 -7.24365 -7.23414 -7.23381 Alpha occ. eigenvalues -- -6.13875 -6.13678 -6.13557 -1.14687 -1.04475 Alpha occ. eigenvalues -- -0.86116 -0.79862 -0.63939 -0.53649 -0.51569 Alpha occ. eigenvalues -- -0.50395 -0.46376 -0.46282 -0.37495 -0.37270 Alpha occ. eigenvalues -- -0.34715 -0.34426 -0.33772 -0.32166 Alpha virt. eigenvalues -- -0.08684 0.03703 0.06297 0.07621 0.08380 Alpha virt. eigenvalues -- 0.12447 0.13247 0.31315 0.32476 0.35213 Alpha virt. eigenvalues -- 0.40095 0.40385 0.45941 0.46369 0.51120 Alpha virt. eigenvalues -- 0.51247 0.53746 0.55770 0.67752 0.70758 Alpha virt. eigenvalues -- 0.73966 0.78647 0.78757 0.83471 0.83690 Alpha virt. eigenvalues -- 0.85460 0.85827 0.89759 0.90440 0.90947 Alpha virt. eigenvalues -- 0.96084 0.99076 1.02408 1.07396 1.15263 Alpha virt. eigenvalues -- 1.15954 1.18959 1.22596 1.39750 1.54934 Alpha virt. eigenvalues -- 1.66368 1.67250 1.76440 1.76711 1.79845 Alpha virt. eigenvalues -- 1.80929 1.93430 2.01085 2.04411 2.11403 Alpha virt. eigenvalues -- 2.16204 2.21205 2.25233 2.71119 2.78481 Alpha virt. eigenvalues -- 3.78209 3.78713 3.86344 4.14661 4.21738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578945 0.347030 0.347065 0.161149 -0.067988 -0.047534 2 H 0.347030 0.464744 -0.019722 -0.010702 -0.001690 0.001791 3 H 0.347065 -0.019722 0.464693 -0.010701 -0.001700 0.000148 4 S 0.161149 -0.010702 -0.010701 13.938321 0.165826 0.389787 5 Cl -0.067988 -0.001690 -0.001700 0.165826 17.163486 -0.048981 6 O -0.047534 0.001791 0.000148 0.389787 -0.048981 8.202109 7 O -0.047536 0.000152 0.001790 0.389816 -0.048976 -0.040488 8 H 0.352128 -0.018802 -0.018808 -0.011698 0.002705 -0.000708 7 8 1 C -0.047536 0.352128 2 H 0.000152 -0.018802 3 H 0.001790 -0.018808 4 S 0.389816 -0.011698 5 Cl -0.048976 0.002705 6 O -0.040488 -0.000708 7 O 8.202072 -0.000715 8 H -0.000715 0.460358 Mulliken atomic charges: 1 1 C -0.623260 2 H 0.237200 3 H 0.237235 4 S 0.988203 5 Cl -0.162681 6 O -0.456123 7 O -0.456115 8 H 0.235541 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086716 2 H 0.000000 3 H 0.000000 4 S 0.988203 5 Cl -0.162681 6 O -0.456123 7 O -0.456115 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.141536 2 H 0.050940 3 H 0.050981 4 S 1.992445 5 Cl -0.557094 6 O -0.725008 7 O -0.724990 8 H 0.054262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014647 2 H 0.000000 3 H 0.000000 4 S 1.992445 5 Cl -0.557094 6 O -0.725008 7 O -0.724990 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.8805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1231 Y= 3.9749 Z= -0.0007 Tot= 4.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0852 YY= -40.3987 ZZ= -47.0165 XY= -3.9302 XZ= 0.0009 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0816 YY= 2.7681 ZZ= -3.8497 XY= -3.9302 XZ= 0.0009 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5760 YYY= 3.4238 ZZZ= -0.0094 XYY= -2.4469 XXY= 3.1605 XXZ= 0.0056 XZZ= 2.7857 YZZ= 4.7686 YYZ= 0.0030 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.4342 YYYY= -190.7394 ZZZZ= -160.2894 XXXY= -1.9956 XXXZ= -0.0204 YYYX= -2.0649 YYYZ= 0.0057 ZZZX= 0.0088 ZZZY= -0.0137 XXYY= -91.0901 XXZZ= -89.4422 YYZZ= -57.7328 XXYZ= 0.0074 YYXZ= 0.0061 ZZXY= -2.0824 N-N= 3.250425555995D+02 E-N=-3.134615966175D+03 KE= 1.044223968283D+03 Exact polarizability: 57.710 0.722 39.020 -0.002 0.001 38.496 Approx polarizability: 94.572 8.708 55.969 -0.004 0.007 70.482 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049915 -0.000020632 0.000000527 2 1 0.000065685 0.000031702 0.000018454 3 1 0.000053023 0.000026479 -0.000010383 4 16 0.000165298 0.002867729 0.000001531 5 17 -0.000114642 -0.000478077 -0.000004180 6 8 -0.000052785 -0.001229875 0.000238092 7 8 -0.000065959 -0.001232427 -0.000233770 8 1 -0.000000704 0.000035101 -0.000010272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867729 RMS 0.000696910 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. 89 basis functions, 200 primitive gaussians, 89 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0425555995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 325.0425555995 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) = -1048.68073262 A.U. after 9 cycles Convg = 0.8846D-08 -V/T = 2.0043 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 89 NOA= 29 NOB= 29 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 45.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56139 -89.14396 -19.18956 -19.18805 -10.26376 Alpha occ. eigenvalues -- -9.48040 -8.17368 -7.24395 -7.23444 -7.23412 Alpha occ. eigenvalues -- -6.13895 -6.13696 -6.13585 -1.14653 -1.04426 Alpha occ. eigenvalues -- -0.86169 -0.80109 -0.64054 -0.53750 -0.51622 Alpha occ. eigenvalues -- -0.50527 -0.46665 -0.46452 -0.37464 -0.37203 Alpha occ. eigenvalues -- -0.34693 -0.34456 -0.33794 -0.32148 Alpha virt. eigenvalues -- -0.08726 0.03620 0.06209 0.07432 0.07946 Alpha virt. eigenvalues -- 0.12023 0.12894 0.31434 0.32468 0.35166 Alpha virt. eigenvalues -- 0.39943 0.40345 0.45856 0.46313 0.50893 Alpha virt. eigenvalues -- 0.50931 0.53707 0.55614 0.67677 0.70668 Alpha virt. eigenvalues -- 0.73857 0.78513 0.78897 0.83141 0.83452 Alpha virt. eigenvalues -- 0.85416 0.85655 0.89557 0.90408 0.90671 Alpha virt. eigenvalues -- 0.96191 0.99239 1.02373 1.07428 1.15341 Alpha virt. eigenvalues -- 1.16012 1.18838 1.22553 1.39677 1.54995 Alpha virt. eigenvalues -- 1.66095 1.67078 1.76520 1.76798 1.79918 Alpha virt. eigenvalues -- 1.80999 1.93448 2.01128 2.04390 2.11096 Alpha virt. eigenvalues -- 2.15938 2.20902 2.25212 2.71202 2.78584 Alpha virt. eigenvalues -- 3.78245 3.78844 3.86307 4.14329 4.21704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.585077 0.347759 0.344877 0.156444 -0.067509 -0.047400 2 H 0.347759 0.462605 -0.020462 -0.010581 -0.001726 0.001782 3 H 0.344877 -0.020462 0.479509 -0.010285 -0.001551 0.000209 4 S 0.156444 -0.010581 -0.010285 13.937454 0.164948 0.388497 5 Cl -0.067509 -0.001726 -0.001551 0.164948 17.165117 -0.049116 6 O -0.047400 0.001782 0.000209 0.388497 -0.049116 8.206805 7 O -0.047169 0.000123 0.001831 0.392427 -0.049015 -0.040634 8 H 0.352052 -0.018652 -0.019786 -0.011510 0.002728 -0.000686 7 8 1 C -0.047169 0.352052 2 H 0.000123 -0.018652 3 H 0.001831 -0.019786 4 S 0.392427 -0.011510 5 Cl -0.049015 0.002728 6 O -0.040634 -0.000686 7 O 8.187283 -0.000729 8 H -0.000729 0.462415 Mulliken atomic charges: 1 1 C -0.624132 2 H 0.239152 3 H 0.225658 4 S 0.992605 5 Cl -0.163876 6 O -0.459457 7 O -0.444118 8 H 0.234168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.074846 2 H 0.000000 3 H 0.000000 4 S 0.992605 5 Cl -0.163876 6 O -0.459457 7 O -0.444118 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.143684 2 H 0.051654 3 H 0.041194 4 S 1.991447 5 Cl -0.558298 6 O -0.728516 7 O -0.706013 8 H 0.052217 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001381 2 H 0.000000 3 H 0.000000 4 S 1.991447 5 Cl -0.558298 6 O -0.728516 7 O -0.706013 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.9758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1266 Y= 3.7871 Z= -0.1859 Tot= 3.9555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1123 YY= -40.5383 ZZ= -46.9780 XY= -3.8479 XZ= 0.0770 YZ= -0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0972 YY= 2.6713 ZZ= -3.7684 XY= -3.8479 XZ= 0.0770 YZ= -0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5525 YYY= 2.6431 ZZZ= -0.5213 XYY= -2.3277 XXY= 2.8705 XXZ= -0.2408 XZZ= 2.7396 YZZ= 4.5360 YYZ= -0.3202 XYZ= -0.0136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6715 YYYY= -192.0022 ZZZZ= -160.1352 XXXY= -1.8689 XXXZ= 0.0042 YYYX= -1.5164 YYYZ= -0.3051 ZZZX= 0.3026 ZZZY= 0.0870 XXYY= -91.3420 XXZZ= -89.3994 YYZZ= -57.7950 XXYZ= 0.0068 YYXZ= 0.1960 ZZXY= -1.9484 N-N= 3.250425555995D+02 E-N=-3.134577667952D+03 KE= 1.044221474869D+03 Exact polarizability: 57.744 0.725 39.103 0.045 0.067 38.562 Approx polarizability: 94.638 8.762 56.147 0.237 0.212 70.706 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130093 0.000288072 0.000183242 2 1 -0.000016798 -0.000061540 -0.000083202 3 1 0.000089371 0.000009583 -0.000063689 4 16 -0.000103358 -0.000389785 -0.003334245 5 17 -0.000020741 0.000021580 0.000418261 6 8 -0.000090359 -0.000211776 0.001355750 7 8 0.000250878 0.000369052 0.001750568 8 1 0.000021101 -0.000025186 -0.000226685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334245 RMS 0.000837144 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. 89 basis functions, 200 primitive gaussians, 89 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0425555995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 The nuclear repulsion energy is now 325.0425555995 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) = -1048.68073163 A.U. after 9 cycles Convg = 0.8983D-08 -V/T = 2.0043 S**2 = 0.0000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 89 NOA= 29 NOB= 29 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 45.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.56139 -89.14396 -19.18956 -19.18805 -10.26376 Alpha occ. eigenvalues -- -9.48040 -8.17368 -7.24395 -7.23444 -7.23412 Alpha occ. eigenvalues -- -6.13895 -6.13696 -6.13585 -1.14653 -1.04426 Alpha occ. eigenvalues -- -0.86169 -0.80109 -0.64054 -0.53750 -0.51622 Alpha occ. eigenvalues -- -0.50527 -0.46665 -0.46452 -0.37464 -0.37203 Alpha occ. eigenvalues -- -0.34694 -0.34456 -0.33794 -0.32148 Alpha virt. eigenvalues -- -0.08726 0.03620 0.06209 0.07432 0.07946 Alpha virt. eigenvalues -- 0.12027 0.12891 0.31434 0.32468 0.35166 Alpha virt. eigenvalues -- 0.39943 0.40345 0.45856 0.46313 0.50892 Alpha virt. eigenvalues -- 0.50931 0.53708 0.55614 0.67677 0.70668 Alpha virt. eigenvalues -- 0.73858 0.78509 0.78900 0.83142 0.83451 Alpha virt. eigenvalues -- 0.85416 0.85654 0.89557 0.90408 0.90670 Alpha virt. eigenvalues -- 0.96192 0.99239 1.02373 1.07429 1.15341 Alpha virt. eigenvalues -- 1.16012 1.18837 1.22553 1.39677 1.54995 Alpha virt. eigenvalues -- 1.66095 1.67078 1.76520 1.76798 1.79918 Alpha virt. eigenvalues -- 1.80999 1.93448 2.01127 2.04391 2.11096 Alpha virt. eigenvalues -- 2.15938 2.20901 2.25212 2.71202 2.78584 Alpha virt. eigenvalues -- 3.78246 3.78842 3.86307 4.14329 4.21704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.585081 0.344840 0.347789 0.156443 -0.067507 -0.047167 2 H 0.344840 0.479573 -0.020465 -0.010287 -0.001543 0.001832 3 H 0.347789 -0.020465 0.462594 -0.010580 -0.001735 0.000118 4 S 0.156443 -0.010287 -0.010580 13.937456 0.164947 0.392397 5 Cl -0.067507 -0.001543 -0.001735 0.164947 17.165120 -0.049021 6 O -0.047167 0.001832 0.000118 0.392397 -0.049021 8.187323 7 O -0.047401 0.000214 0.001781 0.388526 -0.049111 -0.040634 8 H 0.352057 -0.019779 -0.018657 -0.011508 0.002728 -0.000721 7 8 1 C -0.047401 0.352057 2 H 0.000214 -0.019779 3 H 0.001781 -0.018657 4 S 0.388526 -0.011508 5 Cl -0.049111 0.002728 6 O -0.040634 -0.000721 7 O 8.206761 -0.000694 8 H -0.000694 0.462367 Mulliken atomic charges: 1 1 C -0.624134 2 H 0.225615 3 H 0.239154 4 S 0.992606 5 Cl -0.163877 6 O -0.444128 7 O -0.459443 8 H 0.234207 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.074842 2 H 0.000000 3 H 0.000000 4 S 0.992606 5 Cl -0.163877 6 O -0.444128 7 O -0.459443 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.143687 2 H 0.041142 3 H 0.051670 4 S 1.991448 5 Cl -0.558298 6 O -0.706034 7 O -0.728491 8 H 0.052250 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001374 2 H 0.000000 3 H 0.000000 4 S 1.991448 5 Cl -0.558298 6 O -0.706034 7 O -0.728491 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.9758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1266 Y= 3.7871 Z= 0.1846 Tot= 3.9555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1121 YY= -40.5383 ZZ= -46.9782 XY= -3.8478 XZ= -0.0753 YZ= 0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0974 YY= 2.6712 ZZ= -3.7687 XY= -3.8478 XZ= -0.0753 YZ= 0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5533 YYY= 2.6434 ZZZ= 0.5027 XYY= -2.3274 XXY= 2.8708 XXZ= 0.2519 XZZ= 2.7398 YZZ= 4.5353 YYZ= 0.3260 XYZ= 0.0188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.6690 YYYY= -192.0015 ZZZZ= -160.1362 XXXY= -1.8700 XXXZ= -0.0449 YYYX= -1.5155 YYYZ= 0.3164 ZZZX= -0.2854 ZZZY= -0.1137 XXYY= -91.3417 XXZZ= -89.3996 YYZZ= -57.7965 XXYZ= 0.0080 YYXZ= -0.1843 ZZXY= -1.9476 N-N= 3.250425555995D+02 E-N=-3.134577650415D+03 KE= 1.044221471539D+03 Exact polarizability: 57.744 0.725 39.103 -0.048 -0.065 38.562 Approx polarizability: 94.637 8.762 56.147 -0.244 -0.199 70.707 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130328 0.000287489 -0.000181773 2 1 0.000101361 0.000015070 0.000071086 3 1 -0.000029614 -0.000066974 0.000091922 4 16 -0.000103510 -0.000389691 0.003337368 5 17 -0.000020825 0.000021510 -0.000426669 6 8 0.000264345 0.000371304 -0.001746400 7 8 -0.000103377 -0.000214035 -0.001350997 8 1 0.000021948 -0.000024673 0.000205464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003337368 RMS 0.000837363 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= 1 Difference= 3.3211146656D-04 Isotropic polarizability= 45.14 Bohr**3. 1 2 3 1 0.577436D+02 2 0.724490D+00 0.391027D+02 3 -0.170282D-02 0.112208D-02 0.385621D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.6688897629D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 12 D= 4.8171057085D-04 Max difference in off-diagonal hyperpolarizabilities= 4.6595462168D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.291772D+02 K= 2 block: 1 2 1 0.186564D+02 2 0.104678D+01 0.446825D+02 K= 3 block: 1 2 3 1 0.108319D+00 2 0.399978D-01 0.163313D-01 3 0.246130D+02 0.350501D+02 -0.143642D+00 Full mass-weighted force constant matrix: Low frequencies --- -13.8265 -8.6819 -0.0022 0.0006 0.0021 9.0638 Low frequencies --- 216.3939 230.4758 257.3225 Diagonal vibrational polarizability: 24.8546115 8.1685548 3.9368950 Diagonal vibrational hyperpolarizability: -195.9469887 43.8531362 0.0116910 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 -- 216.3928 230.4758 257.3217 Red. masses -- 1.0340 3.9157 8.8122 Frc consts -- 0.0285 0.1225 0.3438 IR Inten -- 0.0125 1.8106 1.7275 Raman Activ -- 0.0424 2.4961 4.2019 Depolar (P) -- 0.7498 0.7258 0.7500 Depolar (U) -- 0.8570 0.8411 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.34 0.03 0.00 0.00 0.00 -0.27 2 1 0.48 0.14 0.27 0.51 -0.09 0.00 0.09 -0.21 -0.34 3 1 -0.47 -0.14 0.27 0.53 -0.08 -0.01 -0.09 0.20 -0.34 4 16 0.00 0.00 0.01 -0.03 -0.08 0.00 0.00 0.00 -0.05 5 17 0.00 0.00 -0.02 -0.05 0.15 0.00 0.00 0.00 0.19 6 8 0.00 0.00 0.01 -0.09 -0.10 -0.02 0.41 -0.14 -0.02 7 8 0.00 0.00 0.01 -0.09 -0.10 0.02 -0.41 0.14 -0.02 8 1 0.00 0.00 -0.60 0.34 0.39 0.01 0.00 0.00 -0.42 4 5 6 A A A Frequencies -- 331.2437 341.9654 463.4909 Red. masses -- 19.0822 4.5503 7.8704 Frc consts -- 1.2336 0.3135 0.9962 IR Inten -- 13.3995 2.1247 57.4316 Raman Activ -- 20.1516 1.9336 9.2940 Depolar (P) -- 0.3202 0.7500 0.3634 Depolar (U) -- 0.4851 0.8571 0.5330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.09 0.00 0.00 0.00 0.21 -0.11 0.41 0.00 2 1 -0.24 -0.06 0.00 -0.02 0.42 0.43 0.02 0.31 0.00 3 1 -0.25 -0.06 0.01 0.02 -0.42 0.43 0.01 0.31 0.00 4 16 -0.12 -0.06 0.00 0.00 0.00 -0.17 -0.13 0.14 0.00 5 17 0.57 0.11 0.00 0.00 0.00 0.08 0.07 -0.04 0.00 6 8 -0.42 -0.01 -0.05 0.11 0.23 -0.04 0.10 -0.29 -0.16 7 8 -0.42 -0.01 0.05 -0.11 -0.23 -0.04 0.10 -0.29 0.16 8 1 -0.18 -0.28 0.00 0.00 0.00 0.26 -0.12 0.58 0.00 7 8 9 A A A Frequencies -- 510.6588 725.7958 1004.5137 Red. masses -- 9.6978 6.9445 1.3397 Frc consts -- 1.4900 2.1554 0.7965 IR Inten -- 142.1426 57.9591 28.5844 Raman Activ -- 5.0586 13.3580 3.4243 Depolar (P) -- 0.1835 0.1163 0.5834 Depolar (U) -- 0.3102 0.2084 0.7369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.14 0.46 0.00 -0.14 -0.05 0.00 2 1 -0.29 0.18 -0.01 -0.18 0.47 -0.01 0.34 -0.27 0.07 3 1 -0.29 0.18 0.01 -0.18 0.47 0.01 0.34 -0.28 -0.07 4 16 0.36 0.11 0.00 0.16 -0.24 0.00 0.04 -0.01 0.00 5 17 -0.11 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 8 -0.22 -0.09 -0.28 -0.07 0.02 0.14 -0.01 0.02 -0.03 7 8 -0.22 -0.09 0.28 -0.07 0.02 -0.14 -0.01 0.02 0.03 8 1 0.02 -0.60 0.00 -0.14 0.32 0.00 -0.15 0.75 0.00 10 11 12 A A A Frequencies -- 1008.0244 1149.7254 1372.3469 Red. masses -- 1.3093 13.8677 15.1217 Frc consts -- 0.7839 10.8005 16.7795 IR Inten -- 0.5633 151.1194 186.5286 Raman Activ -- 6.0355 15.6748 6.2977 Depolar (P) -- 0.7500 0.1355 0.7500 Depolar (U) -- 0.8571 0.2387 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 -0.05 -0.08 0.00 0.00 0.00 -0.09 2 1 0.14 -0.64 -0.14 0.24 -0.24 0.03 0.11 0.21 0.09 3 1 -0.14 0.64 -0.14 0.24 -0.25 -0.03 -0.11 -0.21 0.09 4 16 0.00 0.00 -0.01 0.14 0.31 0.00 0.00 0.00 0.46 5 17 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 8 0.01 0.03 -0.03 -0.14 -0.26 0.47 0.11 0.20 -0.44 7 8 -0.01 -0.03 -0.03 -0.14 -0.26 -0.47 -0.11 -0.20 -0.44 8 1 0.00 0.00 -0.26 -0.04 0.16 0.00 0.00 0.00 0.39 13 14 15 A A A Frequencies -- 1380.1327 1475.4162 1481.7411 Red. masses -- 1.1887 1.0571 1.0498 Frc consts -- 1.3340 1.3558 1.3580 IR Inten -- 5.7378 4.6210 5.8815 Raman Activ -- 0.6171 14.1090 9.8018 Depolar (P) -- 0.6894 0.7500 0.7423 Depolar (U) -- 0.8162 0.8571 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.00 0.00 0.00 0.06 -0.06 -0.02 0.00 2 1 -0.27 0.47 0.17 -0.46 0.14 -0.07 0.43 0.33 0.38 3 1 -0.27 0.47 -0.17 0.46 -0.14 -0.07 0.43 0.33 -0.38 4 16 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 0.58 0.00 0.00 0.00 -0.72 -0.03 -0.36 0.00 16 17 18 A A A Frequencies -- 3090.9744 3192.2913 3214.5237 Red. masses -- 1.0294 1.1056 1.1098 Frc consts -- 5.7945 6.6384 6.7567 IR Inten -- 0.4536 0.6018 0.5742 Raman Activ -- 104.3929 67.8118 45.6687 Depolar (P) -- 0.0175 0.7498 0.7500 Depolar (U) -- 0.0344 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.09 -0.04 0.00 0.00 0.00 -0.10 2 1 -0.18 -0.22 0.43 0.16 0.21 -0.41 -0.25 -0.31 0.58 3 1 -0.19 -0.22 -0.43 0.16 0.21 0.41 0.25 0.31 0.58 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.68 0.03 0.00 0.72 0.02 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 113.95423 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 406.31165 692.85059 715.91011 X 0.99736 -0.07262 0.00003 Y 0.07262 0.99736 -0.00025 Z -0.00001 0.00026 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21317 0.12501 0.12098 Rotational constants (GHZ): 4.44177 2.60481 2.52090 Zero-point vibrational energy 128281.8 (Joules/Mol) 30.66008 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.34 331.60 370.23 476.59 492.01 (Kelvin) 666.86 734.72 1044.26 1445.27 1450.32 1654.20 1974.50 1985.70 2122.79 2131.89 4447.22 4592.99 4624.98 Zero-point correction= 0.048860 (Hartree/Particle) Thermal correction to Energy= 0.054663 Thermal correction to Enthalpy= 0.055607 Thermal correction to Gibbs Free Energy= 0.019081 Sum of electronic and zero-point Energies= -1048.631803 Sum of electronic and thermal Energies= -1048.626001 Sum of electronic and thermal Enthalpies= -1048.625056 Sum of electronic and thermal Free Energies= -1048.661582 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.301 19.237 76.874 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.107 Rotational 0.889 2.981 26.802 Vibrational 32.524 13.276 9.965 Vibration 1 0.645 1.816 1.989 Vibration 2 0.652 1.794 1.875 Vibration 3 0.667 1.750 1.680 Vibration 4 0.714 1.613 1.254 Vibration 5 0.721 1.592 1.203 Vibration 6 0.821 1.331 0.756 Vibration 7 0.866 1.226 0.632 Q Log10(Q) Ln(Q) Total Bot 0.167185D-08 -8.776802 -20.209333 Total V=0 0.497925D+14 13.697164 31.538885 Vib (Bot) 0.217582D-21 -21.662378 -49.879468 Vib (Bot) 1 0.915468D+00 -0.038357 -0.088320 Vib (Bot) 2 0.854395D+00 -0.068341 -0.157361 Vib (Bot) 3 0.755811D+00 -0.121587 -0.279964 Vib (Bot) 4 0.563643D+00 -0.248996 -0.573334 Vib (Bot) 5 0.542318D+00 -0.265746 -0.611903 Vib (Bot) 6 0.365910D+00 -0.436625 -1.005367 Vib (Bot) 7 0.318788D+00 -0.496498 -1.143229 Vib (V=0) 0.648019D+01 0.811588 1.868750 Vib (V=0) 1 0.154311D+01 0.188397 0.433801 Vib (V=0) 2 0.148994D+01 0.173170 0.398739 Vib (V=0) 3 0.140623D+01 0.148056 0.340911 Vib (V=0) 4 0.125345D+01 0.098109 0.225903 Vib (V=0) 5 0.123764D+01 0.092593 0.213204 Vib (V=0) 6 0.111959D+01 0.049059 0.112962 Vib (V=0) 7 0.109298D+01 0.038612 0.088908 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478135D+08 7.679551 17.682819 Rotational 0.160703D+06 5.206025 11.987316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142868 -0.000262023 0.000108884 2 1 0.000001111 0.000048023 -0.000001696 3 1 -0.000005211 0.000040414 -0.000011929 4 16 -0.000308640 0.000120261 -0.000237526 5 17 0.000001170 -0.000031641 0.000006287 6 8 -0.000035914 0.000031968 0.000241571 7 8 0.000219022 0.000020754 -0.000107856 8 1 -0.000014405 0.000032245 0.000002266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308640 RMS 0.000128156 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000143( 1) -0.000262( 9) 0.000109( 17) 2 H 0.000001( 2) 0.000048( 10) -0.000002( 18) 3 H -0.000005( 3) 0.000040( 11) -0.000012( 19) 4 S -0.000309( 4) 0.000120( 12) -0.000238( 20) 5 Cl 0.000001( 5) -0.000032( 13) 0.000006( 21) 6 O -0.000036( 6) 0.000032( 14) 0.000242( 22) 7 O 0.000219( 7) 0.000021( 15) -0.000108( 23) 8 H -0.000014( 8) 0.000032( 16) 0.000002( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000308640 RMS 0.000128156 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 --- 0.00215 0.01371 0.01963 0.04447 0.05015 Eigenvalues --- 0.06363 0.09463 0.10411 0.11688 0.13455 Eigenvalues --- 0.17966 0.25691 0.37937 0.56426 0.83229 Eigenvalues --- 0.83623 1.02131 1.63547 Angle between quadratic step and forces= 80.77 degrees. Linear search not attempted -- first point. TrRot= -0.000191 -0.000129 0.000222 0.702318 -0.000473 -0.702252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.14305 0.00014 0.00000 0.00066 0.00036 1.14341 Y1 -3.08808 -0.00026 0.00000 -0.00048 -0.00080 -3.08888 Z1 0.88239 0.00011 0.00000 0.00045 0.00014 0.88253 X2 1.01958 0.00000 0.00000 0.00398 0.00293 1.02251 Y2 -2.97137 0.00005 0.00000 0.00377 0.00282 -2.96856 Z2 2.93574 0.00000 0.00000 0.00039 0.00007 2.93581 X3 3.09284 -0.00001 0.00000 -0.00054 -0.00061 3.09223 Y3 -2.97584 0.00004 0.00000 -0.00119 -0.00118 -2.97702 Z3 0.22603 -0.00001 0.00000 -0.00320 -0.00278 0.22325 X4 -0.60432 -0.00031 0.00000 -0.00046 -0.00045 -0.60477 Y4 -0.48828 0.00012 0.00000 -0.00005 -0.00008 -0.48836 Z4 -0.45870 -0.00024 0.00000 -0.00063 -0.00078 -0.45948 X5 1.47283 0.00000 0.00000 -0.00022 -0.00098 1.47185 Y5 2.58179 -0.00003 0.00000 -0.00092 -0.00129 2.58050 Z5 1.11294 0.00001 0.00000 0.00092 0.00246 1.11539 X6 -0.19985 -0.00004 0.00000 0.00007 0.00105 -0.19880 Y6 -0.43203 0.00003 0.00000 0.00107 0.00190 -0.43014 Z6 -3.18045 0.00024 0.00000 -0.00012 -0.00010 -3.18055 X7 -3.12114 0.00022 0.00000 -0.00031 -0.00071 -3.12185 Y7 -0.41773 0.00002 0.00000 0.00012 -0.00041 -0.41814 Z7 0.65273 -0.00011 0.00000 -0.00130 -0.00233 0.65040 X8 0.22807 -0.00001 0.00000 -0.00164 -0.00158 0.22649 Y8 -4.80421 0.00003 0.00000 -0.00077 -0.00094 -4.80515 Z8 0.18495 0.00000 0.00000 0.00448 0.00332 0.18827 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.003318 0.001800 NO RMS Displacement 0.001600 0.001200 NO Predicted change in Energy=-4.307945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H3Cl1O2S1|PCUSER|16-Dec-2010|0||# B3LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methanesulfonyl chloride||0, 1|C,0.6048775308,-1.6341408635,0.4669430476|H,0.5395408265,-1.57238329 9,1.5535285395|H,1.636661648,-1.5747468615,0.1196085285|S,-0.319791138 9,-0.2583872224,-0.2427351702|Cl,0.7793897979,1.3662255859,0.588940135 8|O,-0.1057569169,-0.2286214078,-1.6830215532|O,-1.6516337402,-0.22105 15434,0.3454109352|H,0.1206892572,-2.5422804499,0.0978700068||Version= x86-Win32-G03RevB.04|State=1-A|HF=-1048.6806633|RMSD=8.148e-009|RMSF=1 .282e-004|Dipole=0.812939,-1.1690654,0.623751|DipoleDeriv=-0.1437625,- 0.0335006,-0.0357022,0.0379152,-0.1635614,0.0290832,-0.036104,-0.02546 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 13 minutes 53.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 20:20:38 2010.