Entering Gaussian System, Link 0=g03 Input=a0010.gjf Output=a0010.log Initial command: l1.exe .\gxx.inp a0010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2536. 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 12-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 sulfite ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.56624 -0.6175 -1.2092 S -0.55218 -0.56857 0.46151 O 1.08816 -0.61935 0.77684 O -1.04148 0.76504 0.87008 C 1.83057 0.61478 0.79344 H 2.19352 0.85364 -0.21213 H 2.67911 0.44417 1.45884 H 1.21503 1.43385 1.17477 C -0.45981 0.61805 -1.94172 H -0.94129 1.43525 -1.39808 H -0.97175 0.44841 -2.89098 H 0.59224 0.85927 -2.12874 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 8 0 -0.566243 -0.617497 -1.209203 2 16 0 -0.552179 -0.568571 0.461514 3 8 0 1.088156 -0.619351 0.776842 4 8 0 -1.041483 0.765042 0.870084 5 6 0 1.830568 0.614782 0.793440 6 1 0 2.193516 0.853638 -0.212128 7 1 0 2.679107 0.444169 1.458839 8 1 0 1.215027 1.433853 1.174768 9 6 0 -0.459807 0.618053 -1.941721 10 1 0 -0.941290 1.435251 -1.398078 11 1 0 -0.971747 0.448406 -2.890984 12 1 0 0.592238 0.859267 -2.128742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.671492 0.000000 3 O 2.584843 1.671140 0.000000 4 O 2.541791 1.478131 2.541771 0.000000 5 C 3.357647 2.681041 1.440324 2.877000 0.000000 6 H 3.282479 3.164698 2.090353 3.412368 1.095423 7 H 4.333345 3.530086 2.031581 3.780527 1.091734 8 H 3.614454 2.764317 2.095254 2.373179 1.093243 9 C 1.440311 2.681817 3.364214 2.875100 3.567483 10 H 2.095259 2.761302 3.615289 2.367230 3.627550 11 H 2.031987 3.528388 4.340075 3.775018 4.632023 12 H 2.090087 3.171409 3.297675 3.416268 3.183141 6 7 8 9 10 6 H 0.000000 7 H 1.787622 0.000000 8 H 1.793759 1.789889 0.000000 9 C 3.176022 4.631071 3.630854 0.000000 10 H 3.401729 4.717149 3.356969 1.093246 0.000000 11 H 4.166458 5.678883 4.720533 1.091771 1.789850 12 H 2.497506 4.171099 3.410454 1.095427 1.793694 11 12 11 H 0.000000 12 H 1.787699 0.000000 Stoichiometry C2H6O3S Framework group C1[X(C2H6O3S)] Deg. of freedom 30 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 8 0 -1.289922 0.135363 -0.694178 2 16 0 0.000909 -0.858977 -0.321446 3 8 0 1.294916 0.131970 -0.690608 4 8 0 -0.001584 -1.058386 1.143171 5 6 0 1.781763 1.041607 0.314417 6 1 0 1.242597 1.993532 0.258827 7 1 0 2.836769 1.203587 0.085051 8 1 0 1.678249 0.609315 1.313210 9 6 0 -1.785717 1.037763 0.312974 10 1 0 -1.678715 0.603826 1.310689 11 1 0 -2.842101 1.191047 0.083796 12 1 0 -1.254908 1.994534 0.260138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0566119 2.5265791 2.1570267 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -2.437598824543 0.255798261315 -1.311806928571 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 O1 Shell 2 SP 3 bf 2 - 5 -2.437598824543 0.255798261315 -1.311806928571 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 O1 Shell 3 SP 1 bf 6 - 9 -2.437598824543 0.255798261315 -1.311806928571 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -2.437598824543 0.255798261315 -1.311806928571 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 0.001718054998 -1.623230963536 -0.607444223790 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 0.001718054998 -1.623230963536 -0.607444223790 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 0.001718054998 -1.623230963536 -0.607444223790 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 0.001718054998 -1.623230963536 -0.607444223790 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 0.001718054998 -1.623230963536 -0.607444223790 0.6500000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 2.447036840741 0.249386324544 -1.305059345238 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 O3 Shell 11 SP 3 bf 36 - 39 2.447036840741 0.249386324544 -1.305059345238 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 O3 Shell 12 SP 1 bf 40 - 43 2.447036840741 0.249386324544 -1.305059345238 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 2.447036840741 0.249386324544 -1.305059345238 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 14 S 6 bf 50 - 50 -0.002993075154 -2.000059649734 2.160279610284 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 -0.002993075154 -2.000059649734 2.160279610284 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 -0.002993075154 -2.000059649734 2.160279610284 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 17 D 1 bf 59 - 64 -0.002993075154 -2.000059649734 2.160279610284 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 3.367044501439 1.968351367131 0.594161309144 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 3.367044501439 1.968351367131 0.594161309144 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 3.367044501439 1.968351367131 0.594161309144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 3.367044501439 1.968351367131 0.594161309144 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 2.348168928616 3.767228940052 0.489112438024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 2.348168928616 3.767228940052 0.489112438024 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 5.360716286870 2.274449827380 0.160723285506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 5.360716286870 2.274449827380 0.160723285506 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 3.171430755574 1.151438555072 2.481608108204 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 3.171430755574 1.151438555072 2.481608108204 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 28 S 6 bf 86 - 86 -3.374516153148 1.961088357134 0.591434379993 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 C9 Shell 29 SP 3 bf 87 - 90 -3.374516153148 1.961088357134 0.591434379993 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 C9 Shell 30 SP 1 bf 91 - 94 -3.374516153148 1.961088357134 0.591434379993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 31 D 1 bf 95 - 100 -3.374516153148 1.961088357134 0.591434379993 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 101 - 101 -3.172311130679 1.141065387498 2.476842577934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 102 - 102 -3.172311130679 1.141065387498 2.476842577934 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 34 S 3 bf 103 - 103 -5.370791688435 2.250752510657 0.158350947680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 35 S 1 bf 104 - 104 -5.370791688435 2.250752510657 0.158350947680 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 36 S 3 bf 105 - 105 -2.371431650003 3.769122361332 0.491589396671 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 37 S 1 bf 106 - 106 -2.371431650003 3.769122361332 0.491589396671 0.1612777588D+00 0.1000000000D+01 There are 106 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. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1685451729 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -703.614389290 A.U. after 15 cycles Convg = 0.6194D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 21 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 48.30 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.06726 -19.18880 -19.18871 -19.15174 -10.24590 Alpha occ. eigenvalues -- -10.24582 -8.10268 -6.06771 -6.06716 -6.05947 Alpha occ. eigenvalues -- -1.10968 -1.03205 -1.00949 -0.75630 -0.70250 Alpha occ. eigenvalues -- -0.61964 -0.53558 -0.50445 -0.48224 -0.46739 Alpha occ. eigenvalues -- -0.45561 -0.45201 -0.40209 -0.37360 -0.35555 Alpha occ. eigenvalues -- -0.32696 -0.31643 -0.29251 -0.28258 Alpha virt. eigenvalues -- 0.01202 0.02116 0.06988 0.09305 0.13117 Alpha virt. eigenvalues -- 0.14152 0.15023 0.16233 0.16875 0.17507 Alpha virt. eigenvalues -- 0.21015 0.28768 0.33973 0.37743 0.42893 Alpha virt. eigenvalues -- 0.48904 0.50028 0.54126 0.55791 0.58361 Alpha virt. eigenvalues -- 0.62179 0.65298 0.72422 0.73811 0.78351 Alpha virt. eigenvalues -- 0.81593 0.82908 0.86278 0.86900 0.89172 Alpha virt. eigenvalues -- 0.90763 0.96477 0.97532 0.97812 1.01760 Alpha virt. eigenvalues -- 1.08006 1.08445 1.11253 1.12010 1.13546 Alpha virt. eigenvalues -- 1.16169 1.19422 1.23951 1.40438 1.47996 Alpha virt. eigenvalues -- 1.50496 1.53561 1.57046 1.64418 1.70870 Alpha virt. eigenvalues -- 1.75086 1.79654 1.85032 1.92872 1.98378 Alpha virt. eigenvalues -- 1.98623 2.01026 2.03963 2.10808 2.13122 Alpha virt. eigenvalues -- 2.16430 2.22010 2.27476 2.29367 2.33047 Alpha virt. eigenvalues -- 2.35225 2.44098 2.53707 2.73634 2.75992 Alpha virt. eigenvalues -- 2.76212 3.65621 3.83551 3.97514 4.05349 Alpha virt. eigenvalues -- 4.19890 4.25561 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.06726 -19.18880 -19.18871 -19.15174 -10.24590 1 1 O 1S 0.00000 -0.01401 0.99263 -0.00002 0.00007 2 2S 0.00003 -0.00042 0.02578 -0.00018 0.00031 3 2PX 0.00002 0.00000 0.00027 -0.00002 0.00005 4 2PY -0.00002 0.00001 0.00013 0.00000 -0.00001 5 2PZ -0.00002 0.00001 0.00076 -0.00002 0.00003 6 3S 0.00028 0.00023 0.01249 0.00099 -0.00154 7 3PX 0.00010 0.00027 0.00032 0.00028 -0.00047 8 3PY -0.00002 -0.00021 -0.00011 -0.00013 0.00014 9 3PZ 0.00021 -0.00010 0.00018 0.00018 -0.00022 10 4XX -0.00009 0.00009 -0.00815 -0.00007 0.00017 11 4YY -0.00004 0.00009 -0.00822 -0.00011 0.00023 12 4ZZ 0.00003 0.00012 -0.00823 -0.00016 0.00020 13 4XY 0.00006 -0.00004 0.00003 0.00000 0.00001 14 4XZ -0.00004 0.00002 0.00003 0.00000 -0.00004 15 4YZ 0.00006 -0.00001 -0.00007 0.00001 0.00002 16 2 S 1S 0.99612 0.00001 0.00001 0.00002 -0.00001 17 2S 0.01484 0.00004 0.00004 -0.00001 -0.00014 18 2PX 0.00000 -0.00006 0.00006 0.00000 0.00000 19 2PY 0.00010 -0.00004 -0.00004 0.00001 -0.00001 20 2PZ 0.00006 0.00004 0.00004 0.00000 0.00000 21 3S -0.02419 0.00002 0.00002 0.00078 -0.00060 22 3PX 0.00000 0.00009 -0.00009 0.00000 -0.00008 23 3PY -0.00015 0.00010 0.00010 -0.00006 -0.00003 24 3PZ -0.00005 -0.00017 -0.00018 0.00022 0.00001 25 4S 0.00266 -0.00265 -0.00273 -0.00321 0.00289 26 4PX 0.00000 -0.00069 0.00066 0.00000 0.00012 27 4PY 0.00006 -0.00121 -0.00125 -0.00064 0.00131 28 4PZ 0.00000 -0.00003 -0.00003 -0.00155 0.00094 29 5XX 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105 12 H 1S 0.00453 -0.00118 0.00322 -0.00002 0.00004 106 2S 0.00536 -0.00315 0.00068 -0.00001 -0.00001 101 102 103 104 105 101 10 H 1S 0.21211 102 2S 0.09613 0.13293 103 11 H 1S -0.00043 -0.00617 0.21493 104 2S -0.00606 -0.01503 0.09976 0.11962 105 12 H 1S -0.00051 -0.00757 -0.00050 -0.00699 0.21694 106 2S -0.00763 -0.02204 -0.00768 -0.02177 0.10863 106 106 2S 0.14808 Gross orbital populations: 1 1 1 O 1S 1.99250 2 2S 0.91225 3 2PX 0.94537 4 2PY 0.95433 5 2PZ 0.97805 6 3S 0.98228 7 3PX 0.57249 8 3PY 0.56713 9 3PZ 0.61225 10 4XX 0.00595 11 4YY 0.00269 12 4ZZ -0.00494 13 4XY 0.00448 14 4XZ 0.00474 15 4YZ 0.00607 16 2 S 1S 1.99865 17 2S 1.98964 18 2PX 1.98684 19 2PY 1.98878 20 2PZ 1.98906 21 3S 1.50626 22 3PX 0.71529 23 3PY 0.89047 24 3PZ 0.90155 25 4S 0.23683 26 4PX 0.12827 27 4PY 0.17284 28 4PZ 0.10763 29 5XX 0.02112 30 5YY 0.00178 31 5ZZ 0.04466 32 5XY 0.07344 33 5XZ 0.07259 34 5YZ 0.07339 35 3 O 1S 1.99250 36 2S 0.91234 37 2PX 0.94540 38 2PY 0.95341 39 2PZ 0.97894 40 3S 0.98201 41 3PX 0.57238 42 3PY 0.56617 43 3PZ 0.61285 44 4XX 0.00597 45 4YY 0.00277 46 4ZZ -0.00499 47 4XY 0.00450 48 4XZ 0.00471 49 4YZ 0.00609 50 4 O 1S 1.99274 51 2S 0.92246 52 2PX 0.98138 53 2PY 1.01471 54 2PZ 0.84727 55 3S 1.04203 56 3PX 0.68024 57 3PY 0.69926 58 3PZ 0.39808 59 4XX -0.01136 60 4YY -0.01176 61 4ZZ 0.01362 62 4XY 0.00039 63 4XZ 0.00901 64 4YZ 0.00904 65 5 C 1S 1.99178 66 2S 0.68868 67 2PX 0.72554 68 2PY 0.66486 69 2PZ 0.67653 70 3S 0.59208 71 3PX 0.33615 72 3PY 0.25797 73 3PZ 0.26107 74 4XX 0.00776 75 4YY 0.00546 76 4ZZ 0.00696 77 4XY 0.00973 78 4XZ 0.00613 79 4YZ 0.01347 80 6 H 1S 0.53278 81 2S 0.30994 82 7 H 1S 0.52932 83 2S 0.29301 84 8 H 1S 0.52465 85 2S 0.28769 86 9 C 1S 1.99178 87 2S 0.68866 88 2PX 0.72451 89 2PY 0.66620 90 2PZ 0.67621 91 3S 0.59208 92 3PX 0.33518 93 3PY 0.25914 94 3PZ 0.26085 95 4XX 0.00779 96 4YY 0.00557 97 4ZZ 0.00692 98 4XY 0.00956 99 4XZ 0.00624 100 4YZ 0.01341 101 10 H 1S 0.52456 102 2S 0.28760 103 11 H 1S 0.52935 104 2S 0.29315 105 12 H 1S 0.53279 106 2S 0.31002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.436981 0.056349 -0.023541 -0.037978 -0.001362 0.001722 2 S 0.056349 14.467497 0.056178 0.336666 0.002110 -0.001787 3 O -0.023541 0.056178 8.436831 -0.037968 0.205152 -0.036175 4 O -0.037978 0.336666 -0.037968 8.293400 -0.003139 -0.000392 5 C -0.001362 0.002110 0.205152 -0.003139 4.923118 0.370058 6 H 0.001722 -0.001787 -0.036175 -0.000392 0.370058 0.582177 7 H -0.000094 0.002248 -0.032168 0.000188 0.383005 -0.036813 8 H -0.000438 -0.011285 -0.033041 0.019803 0.364778 -0.037816 9 C 0.205492 0.001939 -0.001344 -0.003334 0.000567 -0.000604 10 H -0.033000 -0.011369 -0.000432 0.020047 0.000438 -0.000010 11 H -0.032275 0.002203 -0.000094 0.000190 0.000039 0.000054 12 H -0.036239 -0.001663 0.001645 -0.000377 -0.000607 0.002302 7 8 9 10 11 12 1 O -0.000094 -0.000438 0.205492 -0.033000 -0.032275 -0.036239 2 S 0.002248 -0.011285 0.001939 -0.011369 0.002203 -0.001663 3 O -0.032168 -0.033041 -0.001344 -0.000432 -0.000094 0.001645 4 O 0.000188 0.019803 -0.003334 0.020047 0.000190 -0.000377 5 C 0.383005 0.364778 0.000567 0.000438 0.000039 -0.000607 6 H -0.036813 -0.037816 -0.000604 -0.000010 0.000054 0.002302 7 H 0.533631 -0.027749 0.000037 -0.000004 -0.000001 0.000052 8 H -0.027749 0.537629 0.000438 0.000035 -0.000004 -0.000009 9 C 0.000037 0.000438 4.923276 0.364578 0.382964 0.370116 10 H -0.000004 0.000035 0.364578 0.537305 -0.027692 -0.037740 11 H -0.000001 -0.000004 0.382964 -0.027692 0.534068 -0.036944 12 H 0.000052 -0.000009 0.370116 -0.037740 -0.036944 0.582274 Mulliken atomic charges: 1 1 O -0.535618 2 S 1.100913 3 O -0.535044 4 O -0.587106 5 C -0.244157 6 H 0.157284 7 H 0.177667 8 H 0.187659 9 C -0.244125 10 H 0.187843 11 H 0.177493 12 H 0.157191 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.535618 2 S 1.100913 3 O -0.535044 4 O -0.587106 5 C 0.278452 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.278402 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.848993 2 S 1.618504 3 O -0.849249 4 O -0.671710 5 C 0.398799 6 H -0.040515 7 H -0.006389 8 H 0.023798 9 C 0.398987 10 H 0.024404 11 H -0.006864 12 H -0.040773 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.848993 2 S 1.618504 3 O -0.849249 4 O -0.671710 5 C 0.375693 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.375754 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.7412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0044 Y= 2.2233 Z= 0.5318 Tot= 2.2860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1607 YY= -40.1625 ZZ= -46.3266 XY= 0.0148 XZ= 0.0037 YZ= 3.4772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3892 YY= 1.3874 ZZ= -4.7767 XY= 0.0148 XZ= 0.0037 YZ= 3.4772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0597 YYY= -0.1675 ZZZ= -1.6112 XYY= 0.0343 XXY= 6.7693 XXZ= 5.7222 XZZ= 0.0233 YZZ= 1.1118 YYZ= -2.6264 XYZ= -0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.0537 YYYY= -238.9164 ZZZZ= -143.6113 XXXY= 0.1133 XXXZ= 0.0307 YYYX= 0.0121 YYYZ= -0.2609 ZZZX= -0.0084 ZZZY= 0.7708 XXYY= -105.1180 XXZZ= -100.7861 YYZZ= -69.2759 XXYZ= -0.0801 YYXZ= 0.0034 ZZXY= 0.0032 N-N= 3.471685451729D+02 E-N=-2.356053100576D+03 KE= 6.995065306572D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.06726 120.98129 2 (A)--O -19.18880 29.02715 3 (A)--O -19.18871 29.02713 4 (A)--O -19.15174 29.02972 5 (A)--O -10.24590 15.88427 6 (A)--O -10.24582 15.88426 7 (A)--O -8.10268 18.52088 8 (A)--O -6.06771 17.51163 9 (A)--O -6.06716 17.50923 10 (A)--O -6.05947 17.52738 11 (A)--O -1.10968 2.52855 12 (A)--O -1.03205 2.64687 13 (A)--O -1.00949 2.84092 14 (A)--O -0.75630 2.00281 15 (A)--O -0.70250 1.67847 16 (A)--O -0.61964 2.29986 17 (A)--O -0.53558 1.87893 18 (A)--O -0.50445 1.74870 19 (A)--O -0.48224 2.00193 20 (A)--O -0.46739 1.42932 21 (A)--O -0.45561 1.50387 22 (A)--O -0.45201 1.26501 23 (A)--O -0.40209 1.61831 24 (A)--O -0.37360 1.87889 25 (A)--O -0.35555 2.42157 26 (A)--O -0.32696 2.02452 27 (A)--O -0.31643 2.28388 28 (A)--O -0.29251 2.33459 29 (A)--O -0.28258 2.46333 30 (A)--V 0.01202 2.66252 31 (A)--V 0.02116 2.61327 32 (A)--V 0.06988 1.91848 33 (A)--V 0.09305 1.98584 34 (A)--V 0.13117 1.23478 35 (A)--V 0.14152 1.11883 36 (A)--V 0.15023 1.99315 37 (A)--V 0.16233 1.69235 38 (A)--V 0.16875 1.48519 39 (A)--V 0.17507 1.16529 40 (A)--V 0.21015 1.13936 41 (A)--V 0.28768 1.90224 42 (A)--V 0.33973 2.29576 43 (A)--V 0.37743 2.14477 44 (A)--V 0.42893 2.46775 45 (A)--V 0.48904 2.20097 46 (A)--V 0.50028 2.31654 47 (A)--V 0.54126 1.74648 48 (A)--V 0.55791 1.96691 49 (A)--V 0.58361 2.04787 50 (A)--V 0.62179 2.66958 51 (A)--V 0.65298 2.33009 52 (A)--V 0.72422 2.40869 53 (A)--V 0.73811 2.73760 54 (A)--V 0.78351 2.53052 55 (A)--V 0.81593 2.62727 56 (A)--V 0.82908 2.63363 57 (A)--V 0.86278 2.61544 58 (A)--V 0.86900 2.81160 59 (A)--V 0.89172 2.62675 60 (A)--V 0.90763 2.74183 61 (A)--V 0.96477 2.84112 62 (A)--V 0.97532 3.06893 63 (A)--V 0.97812 2.83359 64 (A)--V 1.01760 2.93035 65 (A)--V 1.08006 3.41505 66 (A)--V 1.08445 2.40982 67 (A)--V 1.11253 2.77595 68 (A)--V 1.12010 3.62069 69 (A)--V 1.13546 3.17985 70 (A)--V 1.16169 3.62900 71 (A)--V 1.19422 3.06451 72 (A)--V 1.23951 2.81450 73 (A)--V 1.40438 2.81753 74 (A)--V 1.47996 2.64435 75 (A)--V 1.50496 2.76542 76 (A)--V 1.53561 2.80179 77 (A)--V 1.57046 2.89926 78 (A)--V 1.64418 2.82567 79 (A)--V 1.70870 2.83406 80 (A)--V 1.75086 2.93750 81 (A)--V 1.79654 2.84481 82 (A)--V 1.85032 2.96361 83 (A)--V 1.92872 3.20050 84 (A)--V 1.98378 3.30786 85 (A)--V 1.98623 3.52972 86 (A)--V 2.01026 3.85621 87 (A)--V 2.03963 3.61924 88 (A)--V 2.10808 3.48819 89 (A)--V 2.13122 3.52363 90 (A)--V 2.16430 3.59943 91 (A)--V 2.22010 3.68920 92 (A)--V 2.27476 3.95931 93 (A)--V 2.29367 3.72446 94 (A)--V 2.33047 3.64978 95 (A)--V 2.35225 3.67488 96 (A)--V 2.44098 4.46323 97 (A)--V 2.53707 4.43208 98 (A)--V 2.73634 4.59080 99 (A)--V 2.75992 4.56044 100 (A)--V 2.76212 4.92967 101 (A)--V 3.65621 10.08370 102 (A)--V 3.83551 10.53998 103 (A)--V 3.97514 12.17913 104 (A)--V 4.05349 11.53512 105 (A)--V 4.19890 10.11487 106 (A)--V 4.25561 10.22610 Total kinetic energy from orbitals= 6.995065306572D+02 Exact polarizability: 56.787 -0.002 47.453 -0.002 -0.839 40.670 Approx polarizability: 76.145 -0.019 66.565 -0.027 -6.910 72.072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000025225 0.000028255 -0.000023268 2 16 0.000023199 -0.000017006 -0.000015153 3 8 0.000028381 0.000036719 -0.000001233 4 8 -0.000008055 0.000016389 0.000005160 5 6 -0.000032691 -0.000041451 0.000009159 6 1 0.000001488 0.000003833 -0.000005138 7 1 0.000002588 0.000000972 -0.000000288 8 1 0.000001860 0.000003864 0.000000730 9 6 0.000001448 -0.000037012 0.000034852 10 1 -0.000004294 0.000002250 -0.000004166 11 1 0.000006449 -0.000005108 -0.000002742 12 1 0.000004851 0.000008295 0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041451 RMS 0.000017708 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000025( 1) 0.000028( 13) -0.000023( 25) 2 S 0.000023( 2) -0.000017( 14) -0.000015( 26) 3 O 0.000028( 3) 0.000037( 15) -0.000001( 27) 4 O -0.000008( 4) 0.000016( 16) 0.000005( 28) 5 C -0.000033( 5) -0.000041( 17) 0.000009( 29) 6 H 0.000001( 6) 0.000004( 18) -0.000005( 30) 7 H 0.000003( 7) 0.000001( 19) 0.000000( 31) 8 H 0.000002( 8) 0.000004( 20) 0.000001( 32) 9 C 0.000001( 9) -0.000037( 21) 0.000035( 33) 10 H -0.000004( 10) 0.000002( 22) -0.000004( 34) 11 H 0.000006( 11) -0.000005( 23) -0.000003( 35) 12 H 0.000005( 12) 0.000008( 24) 0.000002( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000041451 RMS 0.000017708 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. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1685451729 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 347.1685451729 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) = -703.614493963 A.U. after 10 cycles Convg = 0.4403D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06726 -19.19064 -19.18690 -19.15174 -10.25030 Alpha occ. eigenvalues -- -10.24143 -8.10268 -6.06771 -6.06715 -6.05947 Alpha occ. eigenvalues -- -1.10972 -1.03213 -1.00940 -0.75649 -0.70240 Alpha occ. eigenvalues -- -0.61964 -0.53559 -0.50459 -0.48252 -0.46797 Alpha occ. eigenvalues -- -0.45518 -0.45160 -0.40207 -0.37370 -0.35543 Alpha occ. eigenvalues -- -0.32706 -0.31636 -0.29236 -0.28257 Alpha virt. eigenvalues -- 0.01199 0.02115 0.06970 0.09286 0.12944 Alpha virt. eigenvalues -- 0.14170 0.15082 0.16297 0.16674 0.17758 Alpha virt. eigenvalues -- 0.21036 0.28762 0.33978 0.37743 0.42892 Alpha virt. eigenvalues -- 0.48791 0.50129 0.54043 0.55855 0.58378 Alpha virt. eigenvalues -- 0.62178 0.65307 0.72411 0.73822 0.78344 Alpha virt. eigenvalues -- 0.81495 0.82974 0.86251 0.86923 0.89171 Alpha virt. eigenvalues -- 0.90787 0.96441 0.97553 0.97842 1.01761 Alpha virt. eigenvalues -- 1.07978 1.08457 1.11265 1.12011 1.13552 Alpha virt. eigenvalues -- 1.16174 1.19415 1.23956 1.40436 1.47950 Alpha virt. eigenvalues -- 1.50542 1.53547 1.57059 1.64416 1.70874 Alpha virt. eigenvalues -- 1.75082 1.79655 1.85031 1.92874 1.98368 Alpha virt. eigenvalues -- 1.98603 2.01024 2.03991 2.10751 2.13180 Alpha virt. eigenvalues -- 2.16413 2.22027 2.27439 2.29394 2.33018 Alpha virt. eigenvalues -- 2.35263 2.44091 2.53714 2.73592 2.76023 Alpha virt. eigenvalues -- 2.76223 3.65620 3.83548 3.97514 4.05350 Alpha virt. eigenvalues -- 4.19857 4.25595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.429288 0.061836 -0.023541 -0.038202 -0.001392 0.001697 2 S 0.061836 14.467698 0.050568 0.336625 0.002727 -0.001619 3 O -0.023541 0.050568 8.444674 -0.037736 0.206153 -0.036078 4 O -0.038202 0.336625 -0.037736 8.293412 -0.003258 -0.000401 5 C -0.001392 0.002727 0.206153 -0.003258 4.920391 0.371095 6 H 0.001697 -0.001619 -0.036078 -0.000401 0.371095 0.578779 7 H -0.000097 0.002151 -0.032858 0.000194 0.381246 -0.037565 8 H -0.000441 -0.011041 -0.033375 0.020162 0.364492 -0.037523 9 C 0.204419 0.001343 -0.001312 -0.003213 0.000566 -0.000532 10 H -0.032675 -0.011603 -0.000429 0.019689 0.000435 -0.000020 11 H -0.031585 0.002294 -0.000091 0.000184 0.000036 0.000048 12 H -0.036329 -0.001830 0.001670 -0.000368 -0.000678 0.002308 7 8 9 10 11 12 1 O -0.000097 -0.000441 0.204419 -0.032675 -0.031585 -0.036329 2 S 0.002151 -0.011041 0.001343 -0.011603 0.002294 -0.001830 3 O -0.032858 -0.033375 -0.001312 -0.000429 -0.000091 0.001670 4 O 0.000194 0.020162 -0.003213 0.019689 0.000184 -0.000368 5 C 0.381246 0.364492 0.000566 0.000435 0.000036 -0.000678 6 H -0.037565 -0.037523 -0.000532 -0.000020 0.000048 0.002308 7 H 0.547852 -0.028612 0.000040 -0.000004 -0.000001 0.000057 8 H -0.028612 0.539218 0.000442 0.000035 -0.000004 0.000001 9 C 0.000040 0.000442 4.926325 0.364851 0.384464 0.369071 10 H -0.000004 0.000035 0.364851 0.535752 -0.026844 -0.038032 11 H -0.000001 -0.000004 0.384464 -0.026844 0.520195 -0.036183 12 H 0.000057 0.000001 0.369071 -0.038032 -0.036183 0.585568 Mulliken atomic charges: 1 1 O -0.532977 2 S 1.100854 3 O -0.537645 4 O -0.587088 5 C -0.241813 6 H 0.159812 7 H 0.167597 8 H 0.186647 9 C -0.246464 10 H 0.188846 11 H 0.187487 12 H 0.154744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.532977 2 S 1.100854 3 O -0.537645 4 O -0.587088 5 C 0.272243 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.284613 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.842295 2 S 1.618391 3 O -0.855764 4 O -0.671695 5 C 0.400543 6 H -0.038845 7 H -0.016487 8 H 0.022900 9 C 0.397032 10 H 0.025380 11 H 0.003187 12 H -0.042348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.842295 2 S 1.618391 3 O -0.855764 4 O -0.671695 5 C 0.368111 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.383252 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.7427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2772 Y= 2.2232 Z= 0.5318 Tot= 2.3027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1621 YY= -40.1630 ZZ= -46.3267 XY= -0.1580 XZ= 0.0041 YZ= 3.4770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3885 YY= 1.3876 ZZ= -4.7760 XY= -0.1580 XZ= 0.0041 YZ= 3.4770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2588 YYY= -0.1679 ZZZ= -1.6114 XYY= -0.3745 XXY= 6.7649 XXZ= 5.7221 XZZ= -0.1800 YZZ= 1.1116 YYZ= -2.6264 XYZ= -0.0371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.0720 YYYY= -238.9191 ZZZZ= -143.6119 XXXY= -2.1712 XXXZ= -0.0917 YYYX= -0.3940 YYYZ= -0.2613 ZZZX= -0.0654 ZZZY= 0.7703 XXYY= -105.1297 XXZZ= -100.7872 YYZZ= -69.2763 XXYZ= -0.0806 YYXZ= -0.0464 ZZXY= -0.0839 N-N= 3.471685451729D+02 E-N=-2.356053107265D+03 KE= 6.995065888448D+02 Exact polarizability: 56.792 0.017 47.451 0.009 -0.836 40.673 Approx polarizability: 76.156 -0.105 66.571 0.051 -6.909 72.074 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001994919 -0.001324349 -0.000276823 2 16 -0.004025053 0.000010673 -0.000027550 3 8 0.002071417 0.001368964 0.000323241 4 8 0.001068487 -0.000005072 0.000023092 5 6 -0.000681932 -0.000387310 -0.000672133 6 1 0.000041781 -0.000022706 0.000140546 7 1 0.000251847 0.000135097 -0.000007746 8 1 -0.000175116 0.000006933 0.000094814 9 6 -0.000629336 0.000310907 0.000625157 10 1 -0.000186067 -0.000007834 -0.000086782 11 1 0.000215716 -0.000119758 -0.000002001 12 1 0.000053337 0.000034456 -0.000133816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025053 RMS 0.000937528 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. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1685451729 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 347.1685451729 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) = -703.614487398 A.U. after 9 cycles Convg = 0.9284D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06726 -19.19055 -19.18698 -19.15175 -10.25023 Alpha occ. eigenvalues -- -10.24153 -8.10268 -6.06771 -6.06715 -6.05947 Alpha occ. eigenvalues -- -1.10972 -1.03212 -1.00942 -0.75649 -0.70242 Alpha occ. eigenvalues -- -0.61965 -0.53560 -0.50458 -0.48251 -0.46796 Alpha occ. eigenvalues -- -0.45521 -0.45164 -0.40204 -0.37372 -0.35543 Alpha occ. eigenvalues -- -0.32705 -0.31639 -0.29237 -0.28258 Alpha virt. eigenvalues -- 0.01199 0.02115 0.06970 0.09282 0.12956 Alpha virt. eigenvalues -- 0.14166 0.15072 0.16293 0.16691 0.17739 Alpha virt. eigenvalues -- 0.21034 0.28763 0.33978 0.37743 0.42893 Alpha virt. eigenvalues -- 0.48801 0.50118 0.54040 0.55859 0.58375 Alpha virt. eigenvalues -- 0.62178 0.65304 0.72398 0.73835 0.78341 Alpha virt. eigenvalues -- 0.81505 0.82963 0.86259 0.86911 0.89180 Alpha virt. eigenvalues -- 0.90777 0.96445 0.97562 0.97826 1.01762 Alpha virt. eigenvalues -- 1.07973 1.08465 1.11252 1.12013 1.13560 Alpha virt. eigenvalues -- 1.16175 1.19420 1.23952 1.40434 1.47956 Alpha virt. eigenvalues -- 1.50535 1.53549 1.57055 1.64420 1.70872 Alpha virt. eigenvalues -- 1.75083 1.79655 1.85031 1.92872 1.98358 Alpha virt. eigenvalues -- 1.98614 2.01031 2.03983 2.10766 2.13159 Alpha virt. eigenvalues -- 2.16426 2.22016 2.27400 2.29431 2.33001 Alpha virt. eigenvalues -- 2.35281 2.44094 2.53710 2.73589 2.76023 Alpha virt. eigenvalues -- 2.76224 3.65619 3.83550 3.97513 4.05349 Alpha virt. eigenvalues -- 4.19859 4.25591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.444749 0.050756 -0.023539 -0.037745 -0.001330 0.001747 2 S 0.050756 14.467656 0.061682 0.336619 0.001509 -0.001958 3 O -0.023539 0.061682 8.429062 -0.038192 0.204107 -0.036268 4 O -0.037745 0.336619 -0.038192 8.293426 -0.003021 -0.000382 5 C -0.001330 0.001509 0.204107 -0.003021 4.926153 0.368999 6 H 0.001747 -0.001958 -0.036268 -0.000382 0.368999 0.585573 7 H -0.000091 0.002338 -0.031482 0.000183 0.384496 -0.036063 8 H -0.000435 -0.011518 -0.032716 0.019452 0.365050 -0.038113 9 C 0.206520 0.002550 -0.001374 -0.003456 0.000568 -0.000675 10 H -0.033333 -0.011124 -0.000435 0.020412 0.000441 0.000001 11 H -0.032968 0.002105 -0.000097 0.000195 0.000041 0.000060 12 H -0.036146 -0.001498 0.001620 -0.000386 -0.000536 0.002306 7 8 9 10 11 12 1 O -0.000091 -0.000435 0.206520 -0.033333 -0.032968 -0.036146 2 S 0.002338 -0.011518 0.002550 -0.011124 0.002105 -0.001498 3 O -0.031482 -0.032716 -0.001374 -0.000435 -0.000097 0.001620 4 O 0.000183 0.019452 -0.003456 0.020412 0.000195 -0.000386 5 C 0.384496 0.365050 0.000568 0.000441 0.000041 -0.000536 6 H -0.036063 -0.038113 -0.000675 0.000001 0.000060 0.002306 7 H 0.519793 -0.026897 0.000035 -0.000003 -0.000001 0.000047 8 H -0.026897 0.536050 0.000435 0.000035 -0.000004 -0.000019 9 C 0.000035 0.000435 4.920535 0.364291 0.381194 0.371139 10 H -0.000003 0.000035 0.364291 0.538868 -0.028550 -0.037452 11 H -0.000001 -0.000004 0.381194 -0.028550 0.548325 -0.037708 12 H 0.000047 -0.000019 0.371139 -0.037452 -0.037708 0.578976 Mulliken atomic charges: 1 1 O -0.538185 2 S 1.100882 3 O -0.532368 4 O -0.587102 5 C -0.246479 6 H 0.154773 7 H 0.187646 8 H 0.188681 9 C -0.241762 10 H 0.186850 11 H 0.167407 12 H 0.159657 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.538185 2 S 1.100882 3 O -0.532368 4 O -0.587102 5 C 0.284621 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.272151 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.855468 2 S 1.618410 3 O -0.842511 4 O -0.671735 5 C 0.396869 6 H -0.042148 7 H 0.003643 8 H 0.024797 9 C 0.400755 10 H 0.023529 11 H -0.016983 12 H -0.039159 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.855468 2 S 1.618410 3 O -0.842511 4 O -0.671735 5 C 0.383161 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.368142 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.7435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2683 Y= 2.2232 Z= 0.5317 Tot= 2.3016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1636 YY= -40.1627 ZZ= -46.3266 XY= 0.1877 XZ= 0.0033 YZ= 3.4773 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3873 YY= 1.3883 ZZ= -4.7756 XY= 0.1877 XZ= 0.0033 YZ= 3.4773 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1396 YYY= -0.1678 ZZZ= -1.6112 XYY= 0.4431 XXY= 6.7677 XXZ= 5.7223 XZZ= 0.2265 YZZ= 1.1117 YYZ= -2.6262 XYZ= 0.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.1154 YYYY= -238.9189 ZZZZ= -143.6111 XXXY= 2.3978 XXXZ= 0.1530 YYYX= 0.4182 YYYZ= -0.2607 ZZZX= 0.0486 ZZZY= 0.7712 XXYY= -105.1185 XXZZ= -100.7875 YYZZ= -69.2761 XXYZ= -0.0792 YYXZ= 0.0532 ZZXY= 0.0904 N-N= 3.471685451729D+02 E-N=-2.356052801704D+03 KE= 6.995065667764D+02 Exact polarizability: 56.794 -0.021 47.451 -0.013 -0.835 40.673 Approx polarizability: 76.159 0.067 66.571 -0.106 -6.908 72.073 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002089838 0.001343759 0.000325070 2 16 0.004031701 0.000006419 -0.000024131 3 8 -0.002010131 -0.001292991 -0.000275217 4 8 -0.001071042 -0.000003298 0.000026685 5 6 0.000635025 0.000299943 0.000619165 6 1 -0.000052325 0.000036518 -0.000139077 7 1 -0.000209011 -0.000124733 0.000005430 8 1 0.000181678 -0.000006293 -0.000086143 9 6 0.000704101 -0.000376719 -0.000675501 10 1 0.000171150 0.000004374 0.000093319 11 1 -0.000251784 0.000134845 -0.000014657 12 1 -0.000039524 -0.000021825 0.000145055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031701 RMS 0.000938478 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. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1685451729 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 347.1685451729 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) = -703.612821122 A.U. after 10 cycles Convg = 0.4570D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06643 -19.18927 -19.18919 -19.15088 -10.24875 Alpha occ. eigenvalues -- -10.24865 -8.10188 -6.06692 -6.06635 -6.05862 Alpha occ. eigenvalues -- -1.10961 -1.03282 -1.00916 -0.75760 -0.70486 Alpha occ. eigenvalues -- -0.62112 -0.53663 -0.50494 -0.48291 -0.46916 Alpha occ. eigenvalues -- -0.45783 -0.45449 -0.40297 -0.37452 -0.35566 Alpha occ. eigenvalues -- -0.32815 -0.31638 -0.29340 -0.28171 Alpha virt. eigenvalues -- 0.01299 0.02177 0.06777 0.09073 0.12766 Alpha virt. eigenvalues -- 0.13810 0.14772 0.16011 0.16664 0.17238 Alpha virt. eigenvalues -- 0.20570 0.29082 0.34201 0.37833 0.42906 Alpha virt. eigenvalues -- 0.48675 0.49755 0.53966 0.55511 0.58128 Alpha virt. eigenvalues -- 0.62227 0.65198 0.72208 0.73821 0.78296 Alpha virt. eigenvalues -- 0.81266 0.82722 0.86146 0.86692 0.88902 Alpha virt. eigenvalues -- 0.90647 0.96303 0.97434 0.97605 1.01693 Alpha virt. eigenvalues -- 1.07992 1.08381 1.11151 1.12025 1.13486 Alpha virt. eigenvalues -- 1.16235 1.19336 1.24021 1.40310 1.47835 Alpha virt. eigenvalues -- 1.50335 1.53406 1.56911 1.64313 1.70882 Alpha virt. eigenvalues -- 1.75034 1.79767 1.85123 1.92825 1.98402 Alpha virt. eigenvalues -- 1.98558 2.00814 2.03849 2.10629 2.12897 Alpha virt. eigenvalues -- 2.16309 2.21909 2.27303 2.29155 2.32829 Alpha virt. eigenvalues -- 2.35033 2.44007 2.53626 2.73480 2.75836 Alpha virt. eigenvalues -- 2.76336 3.65694 3.83474 3.97597 4.05374 Alpha virt. eigenvalues -- 4.19611 4.25293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.438264 0.053954 -0.023059 -0.037866 -0.001435 0.001764 2 S 0.053954 14.459906 0.053785 0.338517 0.002771 -0.001907 3 O -0.023059 0.053785 8.438081 -0.037857 0.206406 -0.036635 4 O -0.037866 0.338517 -0.037857 8.287801 -0.003145 -0.000390 5 C -0.001435 0.002771 0.206406 -0.003145 4.920892 0.367901 6 H 0.001764 -0.001907 -0.036635 -0.000390 0.367901 0.594560 7 H -0.000094 0.002283 -0.032353 0.000189 0.383065 -0.037931 8 H -0.000442 -0.011011 -0.033085 0.020025 0.365190 -0.038380 9 C 0.206743 0.002591 -0.001415 -0.003340 0.000624 -0.000675 10 H -0.033046 -0.011093 -0.000437 0.020272 0.000447 -0.000007 11 H -0.032456 0.002239 -0.000094 0.000191 0.000038 0.000055 12 H -0.036703 -0.001782 0.001686 -0.000375 -0.000676 0.002298 7 8 9 10 11 12 1 O -0.000094 -0.000442 0.206743 -0.033046 -0.032456 -0.036703 2 S 0.002283 -0.011011 0.002591 -0.011093 0.002239 -0.001782 3 O -0.032353 -0.033085 -0.001415 -0.000437 -0.000094 0.001686 4 O 0.000189 0.020025 -0.003340 0.020272 0.000191 -0.000375 5 C 0.383065 0.365190 0.000624 0.000447 0.000038 -0.000676 6 H -0.037931 -0.038380 -0.000675 -0.000007 0.000055 0.002298 7 H 0.536646 -0.027578 0.000037 -0.000004 -0.000001 0.000053 8 H -0.027578 0.535290 0.000447 0.000037 -0.000004 -0.000007 9 C 0.000037 0.000447 4.921071 0.364987 0.383038 0.367946 10 H -0.000004 0.000037 0.364987 0.534955 -0.027513 -0.038306 11 H -0.000001 -0.000004 0.383038 -0.027513 0.536986 -0.038062 12 H 0.000053 -0.000007 0.367946 -0.038306 -0.038062 0.594719 Mulliken atomic charges: 1 1 O -0.535624 2 S 1.109748 3 O -0.535022 4 O -0.584022 5 C -0.242078 6 H 0.149346 7 H 0.175686 8 H 0.189518 9 C -0.242052 10 H 0.189708 11 H 0.175583 12 H 0.149210 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.535624 2 S 1.109748 3 O -0.535022 4 O -0.584022 5 C 0.272472 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.272448 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.850015 2 S 1.629785 3 O -0.850230 4 O -0.667038 5 C 0.399907 6 H -0.047482 7 H -0.008896 8 H 0.025172 9 C 0.400091 10 H 0.025788 11 H -0.009302 12 H -0.047779 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.850015 2 S 1.629785 3 O -0.850230 4 O -0.667038 5 C 0.368701 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.368797 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.9051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0044 Y= 1.9952 Z= 0.5358 Tot= 2.0658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2895 YY= -40.2999 ZZ= -46.2810 XY= 0.0149 XZ= 0.0036 YZ= 3.4518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3340 YY= 1.3236 ZZ= -4.6575 XY= 0.0149 XZ= 0.0036 YZ= 3.4518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0617 YYY= -1.2137 ZZZ= -1.5825 XYY= 0.0350 XXY= 6.2668 XXZ= 5.7277 XZZ= 0.0234 YZZ= 0.9323 YYZ= -2.6974 XYZ= -0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -401.3331 YYYY= -240.0817 ZZZZ= -143.4216 XXXY= 0.1103 XXXZ= 0.0309 YYYX= 0.0140 YYYZ= -0.4400 ZZZX= -0.0086 ZZZY= 0.7187 XXYY= -105.8780 XXZZ= -100.8132 YYZZ= -69.2519 XXYZ= -0.1479 YYXZ= 0.0035 ZZXY= 0.0034 N-N= 3.471685451729D+02 E-N=-2.356014515625D+03 KE= 6.995087330699D+02 Exact polarizability: 56.807 -0.002 47.529 -0.002 -0.825 40.663 Approx polarizability: 76.070 -0.019 66.694 -0.028 -6.865 72.117 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000788717 0.001758710 0.000362630 2 16 -0.000000241 -0.002920066 0.000944802 3 8 0.000769982 0.001790762 0.000363673 4 8 0.000000227 0.001046890 -0.000781716 5 6 -0.000119804 -0.001024175 -0.000602860 6 1 -0.000187282 0.000268355 0.000053893 7 1 0.000106268 -0.000048869 0.000068837 8 1 -0.000008784 -0.000041266 0.000036686 9 6 0.000139239 -0.001009175 -0.000603294 10 1 0.000003998 -0.000044775 0.000035436 11 1 -0.000101155 -0.000047223 0.000062173 12 1 0.000186269 0.000270833 0.000059738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920066 RMS 0.000781671 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. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1685451729 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 347.1685451729 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) = -703.616126900 A.U. after 10 cycles Convg = 0.4558D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06810 -19.18834 -19.18825 -19.15262 -10.24307 Alpha occ. eigenvalues -- -10.24300 -8.10350 -6.06851 -6.06798 -6.06034 Alpha occ. eigenvalues -- -1.10978 -1.03130 -1.00983 -0.75505 -0.70018 Alpha occ. eigenvalues -- -0.61818 -0.53455 -0.50405 -0.48171 -0.46551 Alpha occ. eigenvalues -- -0.45346 -0.44951 -0.40121 -0.37268 -0.35539 Alpha occ. eigenvalues -- -0.32577 -0.31650 -0.29158 -0.28346 Alpha virt. eigenvalues -- 0.01102 0.02050 0.07142 0.09583 0.13470 Alpha virt. eigenvalues -- 0.14491 0.15271 0.16457 0.17090 0.17772 Alpha virt. eigenvalues -- 0.21466 0.28448 0.33745 0.37651 0.42884 Alpha virt. eigenvalues -- 0.49131 0.50298 0.54288 0.56069 0.58592 Alpha virt. eigenvalues -- 0.62130 0.65396 0.72638 0.73803 0.78390 Alpha virt. eigenvalues -- 0.81923 0.83086 0.86413 0.87102 0.89440 Alpha virt. eigenvalues -- 0.90890 0.96602 0.97629 0.98070 1.01826 Alpha virt. eigenvalues -- 1.08020 1.08509 1.11347 1.11993 1.13618 Alpha virt. eigenvalues -- 1.16106 1.19509 1.23881 1.40565 1.48157 Alpha virt. eigenvalues -- 1.50657 1.53716 1.57180 1.64523 1.70857 Alpha virt. eigenvalues -- 1.75135 1.79541 1.84940 1.92918 1.98352 Alpha virt. eigenvalues -- 1.98680 2.01237 2.04081 2.10986 2.13346 Alpha virt. eigenvalues -- 2.16550 2.22110 2.27649 2.29578 2.33265 Alpha virt. eigenvalues -- 2.35417 2.44188 2.53787 2.73786 2.76088 Alpha virt. eigenvalues -- 2.76148 3.65546 3.83626 3.97429 4.05324 Alpha virt. eigenvalues -- 4.20169 4.25829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.435740 0.058710 -0.024023 -0.038088 -0.001291 0.001681 2 S 0.058710 14.475294 0.058538 0.334742 0.001457 -0.001670 3 O -0.024023 0.058538 8.435621 -0.038079 0.203833 -0.035713 4 O -0.038088 0.334742 -0.038079 8.299026 -0.003132 -0.000394 5 C -0.001291 0.001457 0.203833 -0.003132 4.925613 0.372033 6 H 0.001681 -0.001670 -0.035713 -0.000394 0.372033 0.570047 7 H -0.000094 0.002213 -0.031983 0.000187 0.382941 -0.035712 8 H -0.000434 -0.011557 -0.033001 0.019585 0.364351 -0.037256 9 C 0.204176 0.001294 -0.001275 -0.003325 0.000513 -0.000535 10 H -0.032959 -0.011642 -0.000428 0.019824 0.000429 -0.000012 11 H -0.032093 0.002167 -0.000094 0.000189 0.000039 0.000053 12 H -0.035774 -0.001546 0.001606 -0.000379 -0.000539 0.002305 7 8 9 10 11 12 1 O -0.000094 -0.000434 0.204176 -0.032959 -0.032093 -0.035774 2 S 0.002213 -0.011557 0.001294 -0.011642 0.002167 -0.001546 3 O -0.031983 -0.033001 -0.001275 -0.000428 -0.000094 0.001606 4 O 0.000187 0.019585 -0.003325 0.019824 0.000189 -0.000379 5 C 0.382941 0.364351 0.000513 0.000429 0.000039 -0.000539 6 H -0.035712 -0.037256 -0.000535 -0.000012 0.000053 0.002305 7 H 0.530627 -0.027923 0.000038 -0.000004 -0.000001 0.000051 8 H -0.027923 0.539979 0.000430 0.000033 -0.000004 -0.000012 9 C 0.000038 0.000430 4.925749 0.364154 0.382886 0.372101 10 H -0.000004 0.000033 0.364154 0.539666 -0.027873 -0.037177 11 H -0.000001 -0.000004 0.382886 -0.027873 0.531160 -0.035843 12 H 0.000051 -0.000012 0.372101 -0.037177 -0.035843 0.570084 Mulliken atomic charges: 1 1 O -0.535552 2 S 1.092000 3 O -0.535003 4 O -0.590155 5 C -0.246248 6 H 0.165172 7 H 0.179659 8 H 0.185809 9 C -0.246207 10 H 0.185988 11 H 0.179413 12 H 0.165123 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.535552 2 S 1.092000 3 O -0.535003 4 O -0.590155 5 C 0.284392 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.284317 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.847828 2 S 1.607086 3 O -0.848123 4 O -0.676377 5 C 0.397500 6 H -0.033586 7 H -0.003822 8 H 0.022518 9 C 0.397691 10 H 0.023113 11 H -0.004366 12 H -0.033803 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.847828 2 S 1.607086 3 O -0.848123 4 O -0.676377 5 C 0.382609 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.382634 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.5792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0044 Y= 2.4510 Z= 0.5277 Tot= 2.5072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0318 YY= -40.0279 ZZ= -46.3722 XY= 0.0147 XZ= 0.0037 YZ= 3.5020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4455 YY= 1.4494 ZZ= -4.8949 XY= 0.0147 XZ= 0.0037 YZ= 3.5020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0576 YYY= 0.8741 ZZZ= -1.6399 XYY= 0.0336 XXY= 7.2716 XXZ= 5.7165 XZZ= 0.0231 YZZ= 1.2910 YYZ= -2.5555 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.7741 YYYY= -237.7777 ZZZZ= -143.8015 XXXY= 0.1163 XXXZ= 0.0305 YYYX= 0.0103 YYYZ= -0.0850 ZZZX= -0.0082 ZZZY= 0.8217 XXYY= -104.3627 XXZZ= -100.7593 YYZZ= -69.3019 XXYZ= -0.0128 YYXZ= 0.0034 ZZXY= 0.0030 N-N= 3.471685451729D+02 E-N=-2.356091200024D+03 KE= 6.995043100379D+02 Exact polarizability: 56.770 -0.002 47.374 -0.002 -0.846 40.683 Approx polarizability: 76.230 -0.019 66.451 -0.027 -6.953 72.030 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000713373 -0.001748288 -0.000312150 2 16 0.000006857 0.002929581 -0.000994369 3 8 -0.000728386 -0.001723876 -0.000313445 4 8 -0.000002716 -0.001065183 0.000824264 5 6 0.000100039 0.000932763 0.000544988 6 1 0.000176831 -0.000231686 -0.000048269 7 1 -0.000100852 0.000058497 -0.000070105 8 1 0.000009305 0.000041672 -0.000027969 9 6 -0.000091865 0.000938832 0.000547980 10 1 -0.000012896 0.000041194 -0.000028840 11 1 0.000102764 0.000061634 -0.000077789 12 1 -0.000172452 -0.000235141 -0.000044298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929581 RMS 0.000768013 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. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1685451729 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 347.1685451729 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) = -703.614066570 A.U. after 9 cycles Convg = 0.8500D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06729 -19.18861 -19.18852 -19.15247 -10.24699 Alpha occ. eigenvalues -- -10.24690 -8.10270 -6.06771 -6.06718 -6.05947 Alpha occ. eigenvalues -- -1.10987 -1.03188 -1.00997 -0.75668 -0.70329 Alpha occ. eigenvalues -- -0.62041 -0.53609 -0.50486 -0.48268 -0.46842 Alpha occ. eigenvalues -- -0.45606 -0.45254 -0.40275 -0.37440 -0.35576 Alpha occ. eigenvalues -- -0.32717 -0.31687 -0.29251 -0.28290 Alpha virt. eigenvalues -- 0.01215 0.02136 0.06910 0.09274 0.13040 Alpha virt. eigenvalues -- 0.14018 0.14905 0.16070 0.16660 0.17318 Alpha virt. eigenvalues -- 0.20879 0.28938 0.34031 0.37820 0.42871 Alpha virt. eigenvalues -- 0.48792 0.49944 0.54054 0.55758 0.58311 Alpha virt. eigenvalues -- 0.62188 0.65223 0.72352 0.73800 0.78111 Alpha virt. eigenvalues -- 0.81526 0.82865 0.86183 0.86790 0.89034 Alpha virt. eigenvalues -- 0.90534 0.96466 0.97601 0.97778 1.01708 Alpha virt. eigenvalues -- 1.07944 1.08363 1.11204 1.11919 1.13531 Alpha virt. eigenvalues -- 1.16183 1.19484 1.23959 1.40437 1.47973 Alpha virt. eigenvalues -- 1.50470 1.53546 1.57035 1.64457 1.70864 Alpha virt. eigenvalues -- 1.75110 1.79520 1.84904 1.92878 1.98277 Alpha virt. eigenvalues -- 1.98533 2.00962 2.03871 2.10741 2.13061 Alpha virt. eigenvalues -- 2.16368 2.21947 2.27436 2.29301 2.32992 Alpha virt. eigenvalues -- 2.35183 2.44101 2.53736 2.73616 2.75981 Alpha virt. eigenvalues -- 2.76062 3.65545 3.83613 3.97512 4.05363 Alpha virt. eigenvalues -- 4.19783 4.25467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.429280 0.058486 -0.023676 -0.037688 -0.001339 0.001728 2 S 0.058486 14.458051 0.058305 0.335334 0.002456 -0.001750 3 O -0.023676 0.058305 8.429159 -0.037678 0.206701 -0.036093 4 O -0.037688 0.335334 -0.037678 8.301252 -0.003480 -0.000385 5 C -0.001339 0.002456 0.206701 -0.003480 4.921090 0.370147 6 H 0.001728 -0.001750 -0.036093 -0.000385 0.370147 0.582208 7 H -0.000094 0.002259 -0.032071 0.000190 0.383482 -0.036522 8 H -0.000440 -0.011610 -0.033320 0.020078 0.362923 -0.038617 9 C 0.207044 0.002287 -0.001322 -0.003677 0.000540 -0.000609 10 H -0.033277 -0.011695 -0.000434 0.020322 0.000452 -0.000010 11 H -0.032178 0.002215 -0.000094 0.000191 0.000039 0.000054 12 H -0.036159 -0.001627 0.001651 -0.000370 -0.000612 0.002288 7 8 9 10 11 12 1 O -0.000094 -0.000440 0.207044 -0.033277 -0.032178 -0.036159 2 S 0.002259 -0.011610 0.002287 -0.011695 0.002215 -0.001627 3 O -0.032071 -0.033320 -0.001322 -0.000434 -0.000094 0.001651 4 O 0.000190 0.020078 -0.003677 0.020322 0.000191 -0.000370 5 C 0.383482 0.362923 0.000540 0.000452 0.000039 -0.000612 6 H -0.036522 -0.038617 -0.000609 -0.000010 0.000054 0.002288 7 H 0.531644 -0.028312 0.000038 -0.000004 -0.000001 0.000052 8 H -0.028312 0.548493 0.000452 0.000035 -0.000004 -0.000009 9 C 0.000038 0.000452 4.921242 0.362727 0.383441 0.370197 10 H -0.000004 0.000035 0.362727 0.548148 -0.028253 -0.038541 11 H -0.000001 -0.000004 0.383441 -0.028253 0.532082 -0.036656 12 H 0.000052 -0.000009 0.370197 -0.038541 -0.036656 0.582340 Mulliken atomic charges: 1 1 O -0.531687 2 S 1.107289 3 O -0.531128 4 O -0.594087 5 C -0.242398 6 H 0.157560 7 H 0.179339 8 H 0.180331 9 C -0.242359 10 H 0.180530 11 H 0.179164 12 H 0.157445 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.531687 2 S 1.107289 3 O -0.531128 4 O -0.594087 5 C 0.274833 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.274779 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.843996 2 S 1.625072 3 O -0.844269 4 O -0.680934 5 C 0.399250 6 H -0.040471 7 H -0.005141 8 H 0.018393 9 C 0.399439 10 H 0.019021 11 H -0.005617 12 H -0.040746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.843996 2 S 1.625072 3 O -0.844269 4 O -0.680934 5 C 0.372031 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.372097 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.7806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0044 Y= 2.2273 Z= 0.3363 Tot= 2.2525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1289 YY= -40.1616 ZZ= -46.4123 XY= 0.0147 XZ= 0.0037 YZ= 3.4862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4387 YY= 1.4060 ZZ= -4.8447 XY= 0.0147 XZ= 0.0037 YZ= 3.4862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0600 YYY= -0.1614 ZZZ= -2.1511 XYY= 0.0347 XXY= 6.7990 XXZ= 5.3268 XZZ= 0.0229 YZZ= 1.0828 YYZ= -2.8539 XYZ= -0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.5862 YYYY= -238.8749 ZZZZ= -144.0298 XXXY= 0.1135 XXXZ= 0.0311 YYYX= 0.0128 YYYZ= -0.2457 ZZZX= -0.0089 ZZZY= 0.8342 XXYY= -105.0352 XXZZ= -101.0206 YYZZ= -69.3788 XXYZ= -0.3023 YYXZ= 0.0031 ZZXY= 0.0022 N-N= 3.471685451729D+02 E-N=-2.356029758538D+03 KE= 6.995057706272D+02 Exact polarizability: 56.797 -0.002 47.459 -0.002 -0.846 40.705 Approx polarizability: 76.184 -0.020 66.604 -0.027 -6.874 71.987 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000049816 0.000062885 0.001038497 2 16 0.000002198 0.000354264 -0.002259106 3 8 0.000032812 0.000094961 0.001037690 4 8 -0.000001917 0.000052683 0.001715640 5 6 -0.000164332 -0.000260438 -0.000657687 6 1 0.000027994 0.000041457 -0.000064941 7 1 -0.000044542 0.000039054 -0.000141427 8 1 -0.000062014 -0.000108657 0.000098564 9 6 0.000179640 -0.000249281 -0.000653542 10 1 0.000058380 -0.000110424 0.000095738 11 1 0.000047749 0.000042179 -0.000148494 12 1 -0.000026152 0.000041316 -0.000060933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259106 RMS 0.000565405 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. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1685451729 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 347.1685451729 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) = -703.614857255 A.U. after 9 cycles Convg = 0.8739D-08 -V/T = 2.0059 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06723 -19.18900 -19.18892 -19.15104 -10.24483 Alpha occ. eigenvalues -- -10.24474 -8.10268 -6.06771 -6.06715 -6.05948 Alpha occ. eigenvalues -- -1.10951 -1.03224 -1.00903 -0.75594 -0.70173 Alpha occ. eigenvalues -- -0.61889 -0.53508 -0.50407 -0.48182 -0.46636 Alpha occ. eigenvalues -- -0.45519 -0.45148 -0.40143 -0.37279 -0.35535 Alpha occ. eigenvalues -- -0.32674 -0.31601 -0.29250 -0.28227 Alpha virt. eigenvalues -- 0.01188 0.02095 0.07062 0.09334 0.13191 Alpha virt. eigenvalues -- 0.14265 0.15149 0.16366 0.17125 0.17702 Alpha virt. eigenvalues -- 0.21155 0.28594 0.33914 0.37664 0.42918 Alpha virt. eigenvalues -- 0.49017 0.50110 0.54198 0.55822 0.58411 Alpha virt. eigenvalues -- 0.62169 0.65372 0.72493 0.73820 0.78592 Alpha virt. eigenvalues -- 0.81658 0.82946 0.86369 0.87009 0.89317 Alpha virt. eigenvalues -- 0.90991 0.96482 0.97462 0.97851 1.01808 Alpha virt. eigenvalues -- 1.08061 1.08527 1.11310 1.12104 1.13563 Alpha virt. eigenvalues -- 1.16157 1.19360 1.23943 1.40438 1.48019 Alpha virt. eigenvalues -- 1.50522 1.53576 1.57056 1.64379 1.70876 Alpha virt. eigenvalues -- 1.75059 1.79787 1.85160 1.92865 1.98478 Alpha virt. eigenvalues -- 1.98711 2.01089 2.04055 2.10875 2.13182 Alpha virt. eigenvalues -- 2.16490 2.22072 2.27516 2.29432 2.33102 Alpha virt. eigenvalues -- 2.35267 2.44094 2.53677 2.73652 2.76003 Alpha virt. eigenvalues -- 2.76361 3.65695 3.83488 3.97515 4.05335 Alpha virt. eigenvalues -- 4.19997 4.25656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.444745 0.054153 -0.023401 -0.038265 -0.001384 0.001716 2 S 0.054153 14.477175 0.053993 0.337928 0.001775 -0.001824 3 O -0.023401 0.053993 8.444564 -0.038256 0.203565 -0.036257 4 O -0.038265 0.337928 -0.038256 8.285573 -0.002801 -0.000399 5 C -0.001384 0.001775 0.203565 -0.002801 4.925317 0.369976 6 H 0.001716 -0.001824 -0.036257 -0.000399 0.369976 0.582138 7 H -0.000094 0.002236 -0.032265 0.000187 0.382527 -0.037106 8 H -0.000436 -0.010968 -0.032758 0.019531 0.366478 -0.037023 9 C 0.203901 0.001602 -0.001366 -0.002993 0.000593 -0.000599 10 H -0.032720 -0.011050 -0.000431 0.019773 0.000425 -0.000010 11 H -0.032372 0.002192 -0.000094 0.000188 0.000038 0.000054 12 H -0.036320 -0.001699 0.001640 -0.000384 -0.000603 0.002316 7 8 9 10 11 12 1 O -0.000094 -0.000436 0.203901 -0.032720 -0.032372 -0.036320 2 S 0.002236 -0.010968 0.001602 -0.011050 0.002192 -0.001699 3 O -0.032265 -0.032758 -0.001366 -0.000431 -0.000094 0.001640 4 O 0.000187 0.019531 -0.002993 0.019773 0.000188 -0.000384 5 C 0.382527 0.366478 0.000593 0.000425 0.000038 -0.000603 6 H -0.037106 -0.037023 -0.000599 -0.000010 0.000054 0.002316 7 H 0.535617 -0.027190 0.000037 -0.000004 -0.000001 0.000052 8 H -0.027190 0.526984 0.000425 0.000035 -0.000004 -0.000009 9 C 0.000037 0.000425 4.925479 0.366275 0.382485 0.370040 10 H -0.000004 0.000035 0.366275 0.526681 -0.027135 -0.036945 11 H -0.000001 -0.000004 0.382485 -0.027135 0.536052 -0.037234 12 H 0.000052 -0.000009 0.370040 -0.036945 -0.037234 0.582199 Mulliken atomic charges: 1 1 O -0.539524 2 S 1.094487 3 O -0.538934 4 O -0.580081 5 C -0.245906 6 H 0.157018 7 H 0.176003 8 H 0.194935 9 C -0.245880 10 H 0.195105 11 H 0.175830 12 H 0.156948 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.539524 2 S 1.094487 3 O -0.538934 4 O -0.580081 5 C 0.282049 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.282003 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.853971 2 S 1.611941 3 O -0.854209 4 O -0.662478 5 C 0.398212 6 H -0.040521 7 H -0.007580 8 H 0.029221 9 C 0.398397 10 H 0.029805 11 H -0.008056 12 H -0.040759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.853971 2 S 1.611941 3 O -0.854209 4 O -0.662478 5 C 0.379331 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.379387 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 663.7031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0044 Y= 2.2193 Z= 0.7271 Tot= 2.3353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1928 YY= -40.1635 ZZ= -46.2423 XY= 0.0149 XZ= 0.0037 YZ= 3.4675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3401 YY= 1.3694 ZZ= -4.7095 XY= 0.0149 XZ= 0.0037 YZ= 3.4675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0593 YYY= -0.1730 ZZZ= -1.0728 XYY= 0.0339 XXY= 6.7399 XXZ= 6.1161 XZZ= 0.0236 YZZ= 1.1406 YYZ= -2.3986 XYZ= -0.0085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.5228 YYYY= -238.9585 ZZZZ= -143.2015 XXXY= 0.1131 XXXZ= 0.0303 YYYX= 0.0114 YYYZ= -0.2773 ZZZX= -0.0079 ZZZY= 0.7047 XXYY= -105.2012 XXZZ= -100.5557 YYZZ= -69.1745 XXYZ= 0.1413 YYXZ= 0.0038 ZZXY= 0.0042 N-N= 3.471685451729D+02 E-N=-2.356076078972D+03 KE= 6.995072517641D+02 Exact polarizability: 56.775 -0.002 47.438 -0.002 -0.826 40.642 Approx polarizability: 76.108 -0.019 66.527 -0.028 -6.946 72.164 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000021882 -0.000052219 -0.000995763 2 16 0.000004435 -0.000317551 0.002185940 3 8 0.000005117 -0.000027700 -0.000995081 4 8 -0.000000565 -0.000065555 -0.001649075 5 6 0.000137635 0.000181489 0.000589191 6 1 -0.000035600 -0.000030266 0.000070142 7 1 0.000048903 -0.000035731 0.000139815 8 1 0.000067085 0.000111696 -0.000071019 9 6 -0.000125290 0.000191637 0.000587807 10 1 -0.000071849 0.000109439 -0.000070410 11 1 -0.000045149 -0.000033947 0.000132516 12 1 0.000037160 -0.000031291 0.000075936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185940 RMS 0.000539777 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= 2.9835625982D-04 Isotropic polarizability= 48.30 Bohr**3. 1 2 3 1 0.567860D+02 2 -0.212606D-02 0.474495D+02 3 -0.191455D-02 -0.836036D+00 0.406732D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.4356183450D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 7.5676963598D-04 Max difference in off-diagonal hyperpolarizabilities= 7.8370668160D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.559258D+00 K= 2 block: 1 2 1 0.992505D+01 2 0.681389D-01 0.410004D+02 K= 3 block: 1 2 3 1 0.596554D+01 2 -0.850023D-01 0.552373D+01 3 0.792369D-01 -0.530380D+01 0.166545D+02 Full mass-weighted force constant matrix: Low frequencies --- -14.3480 -6.3710 0.0038 0.0038 0.0040 8.5251 Low frequencies --- 48.6041 94.2308 99.5241 Diagonal vibrational polarizability: 37.9020539 23.9704863 5.2035825 Diagonal vibrational hyperpolarizability: 3.2104833 91.7198901 -1.6151299 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 -- 48.3677 94.1858 99.5226 Red. masses -- 3.1258 1.1206 1.9548 Frc consts -- 0.0043 0.0059 0.0114 IR Inten -- 1.0917 0.1075 2.5338 Raman Activ -- 0.2673 0.2229 1.1860 Depolar (P) -- 0.7500 0.7462 0.7053 Depolar (U) -- 0.8571 0.8547 0.8272 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 0.17 -0.02 -0.03 -0.05 0.01 -0.01 0.01 -0.03 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 3 8 0.12 -0.17 0.02 -0.03 0.04 -0.01 0.00 0.02 -0.03 4 8 -0.08 0.00 0.00 0.02 -0.01 0.00 0.00 0.10 0.02 5 6 -0.08 0.10 -0.12 0.01 0.02 0.00 0.15 -0.10 0.00 6 1 -0.10 0.07 -0.47 0.30 0.17 -0.27 0.09 -0.12 0.26 7 1 -0.05 0.07 0.03 0.12 -0.33 0.26 0.09 -0.01 -0.20 8 1 -0.25 0.35 -0.03 -0.38 0.17 0.03 0.38 -0.25 -0.04 9 6 -0.08 -0.10 0.12 0.03 0.00 0.00 -0.15 -0.10 0.00 10 1 -0.24 -0.34 0.03 -0.30 -0.13 -0.02 -0.49 -0.30 -0.05 11 1 -0.05 -0.07 -0.03 0.13 0.32 -0.21 -0.05 0.10 -0.28 12 1 -0.10 -0.07 0.46 0.31 -0.14 0.21 0.01 -0.17 0.34 4 5 6 A A A Frequencies -- 151.3675 268.7149 276.1922 Red. masses -- 1.2742 4.1226 4.1075 Frc consts -- 0.0172 0.1754 0.1846 IR Inten -- 1.3647 10.7465 12.8850 Raman Activ -- 0.7472 2.4998 1.5484 Depolar (P) -- 0.5064 0.2644 0.7463 Depolar (U) -- 0.6723 0.4182 0.8547 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.00 0.02 -0.02 -0.07 0.03 0.09 0.08 2 16 0.00 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 3 8 -0.02 0.00 0.00 -0.01 -0.03 -0.08 0.03 -0.08 -0.07 4 8 0.00 -0.04 0.00 0.02 0.31 0.01 0.30 -0.02 0.00 5 6 -0.09 0.05 -0.01 -0.20 -0.14 0.11 -0.17 -0.13 0.07 6 1 -0.37 -0.10 0.21 -0.23 -0.15 0.15 -0.20 -0.15 0.03 7 1 -0.18 0.38 -0.23 -0.16 -0.07 0.31 -0.13 -0.09 0.29 8 1 0.25 -0.08 -0.03 -0.36 -0.27 0.03 -0.35 -0.20 0.02 9 6 0.09 0.05 -0.01 0.17 -0.12 0.10 -0.19 0.15 -0.09 10 1 -0.25 -0.08 -0.03 0.31 -0.24 0.03 -0.39 0.23 -0.03 11 1 0.18 0.38 -0.23 0.15 -0.06 0.27 -0.15 0.09 -0.33 12 1 0.37 -0.10 0.21 0.20 -0.13 0.15 -0.22 0.17 -0.05 7 8 9 A A A Frequencies -- 331.4997 469.6200 589.4269 Red. masses -- 8.8083 6.6013 6.8093 Frc consts -- 0.5703 0.8578 1.3938 IR Inten -- 11.3822 0.0153 12.8065 Raman Activ -- 1.7328 1.9151 7.1213 Depolar (P) -- 0.5536 0.7500 0.2256 Depolar (U) -- 0.7127 0.8571 0.3682 Atom AN X Y Z X Y Z X Y Z 1 8 0.37 0.23 -0.14 0.12 -0.11 0.28 0.24 -0.07 0.24 2 16 0.00 -0.10 0.12 0.14 0.00 0.00 0.00 -0.09 -0.16 3 8 -0.37 0.24 -0.14 0.12 0.11 -0.28 -0.24 -0.07 0.24 4 8 -0.01 -0.13 0.13 -0.33 0.00 0.00 0.00 0.22 -0.16 5 6 -0.05 -0.06 -0.06 -0.08 -0.09 -0.03 0.04 0.04 0.02 6 1 0.22 0.10 0.11 -0.13 -0.11 0.12 0.16 0.10 -0.09 7 1 0.00 -0.34 -0.04 -0.03 0.04 0.26 -0.01 -0.16 -0.34 8 1 -0.15 -0.17 -0.11 -0.27 -0.33 -0.15 0.23 0.26 0.13 9 6 0.06 -0.07 -0.06 -0.08 0.09 0.03 -0.04 0.04 0.02 10 1 0.15 -0.17 -0.11 -0.27 0.33 0.15 -0.23 0.26 0.13 11 1 0.01 -0.34 -0.04 -0.03 -0.04 -0.26 0.01 -0.16 -0.34 12 1 -0.21 0.09 0.11 -0.13 0.10 -0.12 -0.15 0.10 -0.09 10 11 12 A A A Frequencies -- 647.1699 675.0470 994.8402 Red. masses -- 10.5983 11.1040 10.3566 Frc consts -- 2.6153 2.9812 6.0391 IR Inten -- 255.6448 88.2254 138.5951 Raman Activ -- 7.5834 15.9460 0.9523 Depolar (P) -- 0.7499 0.0603 0.7500 Depolar (U) -- 0.8571 0.1138 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.29 0.14 -0.12 0.16 -0.19 0.08 0.15 -0.25 -0.27 2 16 0.41 0.00 0.00 0.00 0.44 0.04 -0.03 0.00 0.00 3 8 -0.29 -0.14 0.12 -0.16 -0.19 0.09 0.15 0.25 0.27 4 8 -0.10 0.00 0.00 0.00 -0.16 -0.01 0.02 0.00 0.00 5 6 -0.08 -0.13 -0.07 -0.14 -0.19 -0.12 -0.16 -0.28 -0.32 6 1 -0.04 -0.13 -0.18 -0.14 -0.20 -0.20 0.01 -0.12 -0.09 7 1 -0.12 -0.30 -0.32 -0.16 -0.21 -0.21 -0.11 -0.14 -0.10 8 1 -0.01 -0.03 -0.03 -0.10 -0.13 -0.10 -0.04 -0.14 -0.22 9 6 -0.09 0.13 0.07 0.13 -0.19 -0.12 -0.16 0.27 0.32 10 1 -0.01 0.04 0.03 0.10 -0.13 -0.10 -0.04 0.14 0.22 11 1 -0.13 0.30 0.32 0.16 -0.20 -0.21 -0.11 0.14 0.10 12 1 -0.05 0.14 0.19 0.14 -0.20 -0.20 0.01 0.12 0.09 13 14 15 A A A Frequencies -- 1024.9838 1172.8912 1174.7992 Red. masses -- 10.8841 1.3400 1.2485 Frc consts -- 6.7372 1.0861 1.0153 IR Inten -- 189.0636 14.7914 0.4284 Raman Activ -- 3.1734 5.5638 1.9675 Depolar (P) -- 0.4906 0.5935 0.7499 Depolar (U) -- 0.6582 0.7449 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.17 0.27 0.27 -0.04 -0.02 0.01 0.02 0.03 -0.01 2 16 0.00 -0.07 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 3 8 0.17 0.28 0.27 0.04 -0.02 0.01 0.03 -0.03 0.01 4 8 0.00 0.05 -0.09 0.00 -0.01 0.06 0.00 0.00 0.00 5 6 -0.15 -0.27 -0.31 -0.07 0.05 -0.01 -0.06 0.06 -0.02 6 1 -0.03 -0.16 -0.12 0.27 0.27 0.33 0.27 0.28 0.38 7 1 -0.09 -0.13 -0.08 -0.05 -0.35 -0.18 -0.03 -0.32 -0.11 8 1 -0.03 -0.11 -0.20 0.09 -0.21 -0.11 0.06 -0.25 -0.14 9 6 0.15 -0.26 -0.31 0.07 0.05 -0.01 -0.06 -0.06 0.02 10 1 0.03 -0.11 -0.20 -0.09 -0.21 -0.12 0.06 0.24 0.14 11 1 0.09 -0.13 -0.07 0.06 -0.35 -0.19 -0.03 0.32 0.12 12 1 0.04 -0.16 -0.12 -0.28 0.28 0.34 0.26 -0.27 -0.38 16 17 18 A A A Frequencies -- 1186.0053 1192.3562 1197.1114 Red. masses -- 2.8430 1.3216 1.9160 Frc consts -- 2.3561 1.1071 1.6178 IR Inten -- 64.9423 0.0461 44.1567 Raman Activ -- 12.4772 2.4658 2.5734 Depolar (P) -- 0.4646 0.7495 0.6714 Depolar (U) -- 0.6345 0.8568 0.8034 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.05 0.01 0.03 -0.02 0.04 0.03 -0.01 0.05 2 16 0.00 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 -0.09 3 8 -0.02 -0.05 0.01 0.03 0.02 -0.04 -0.03 -0.01 0.05 4 8 0.00 0.03 -0.26 -0.01 0.00 0.00 0.00 -0.01 0.15 5 6 0.02 0.07 -0.06 -0.06 -0.04 0.07 0.06 0.03 -0.07 6 1 0.03 0.10 0.37 0.13 0.06 -0.19 -0.15 -0.08 0.14 7 1 0.11 0.05 0.34 -0.14 -0.21 -0.39 0.13 0.21 0.35 8 1 -0.16 -0.32 -0.24 0.26 0.30 0.24 -0.28 -0.30 -0.25 9 6 -0.02 0.07 -0.05 -0.06 0.04 -0.07 -0.07 0.03 -0.07 10 1 0.15 -0.31 -0.23 0.26 -0.30 -0.25 0.28 -0.31 -0.26 11 1 -0.10 0.03 0.31 -0.14 0.20 0.39 -0.13 0.21 0.36 12 1 -0.04 0.11 0.37 0.13 -0.05 0.20 0.15 -0.07 0.15 19 20 21 A A A Frequencies -- 1471.6376 1481.5739 1513.8083 Red. masses -- 1.1329 1.1392 1.0511 Frc consts -- 1.4456 1.4733 1.4192 IR Inten -- 0.5923 2.0608 6.0769 Raman Activ -- 7.5578 5.1949 19.6504 Depolar (P) -- 0.7500 0.4708 0.7500 Depolar (U) -- 0.8571 0.6402 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 2 16 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 8 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 6 -0.03 -0.04 -0.04 0.03 0.04 0.05 0.01 -0.04 0.02 6 1 0.20 0.12 0.25 -0.16 -0.10 -0.25 0.35 0.18 0.02 7 1 0.03 0.19 0.38 -0.05 -0.14 -0.40 -0.12 0.44 -0.24 8 1 0.27 0.32 0.15 -0.29 -0.33 -0.15 -0.30 -0.04 -0.03 9 6 -0.03 0.04 0.04 -0.03 0.03 0.05 0.01 0.04 -0.02 10 1 0.27 -0.32 -0.15 0.30 -0.33 -0.15 -0.29 0.03 0.03 11 1 0.04 -0.19 -0.38 0.05 -0.13 -0.40 -0.12 -0.43 0.23 12 1 0.20 -0.12 -0.25 0.16 -0.10 -0.25 0.34 -0.17 -0.02 22 23 24 A A A Frequencies -- 1525.1253 1527.4090 1535.9218 Red. masses -- 1.0559 1.0493 1.0493 Frc consts -- 1.4471 1.4423 1.4584 IR Inten -- 8.5195 12.9725 1.6384 Raman Activ -- 14.5522 9.2694 13.9972 Depolar (P) -- 0.7350 0.7500 0.6943 Depolar (U) -- 0.8473 0.8571 0.8196 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.04 -0.01 0.03 -0.01 -0.02 0.04 -0.01 -0.02 6 1 -0.35 -0.18 -0.06 -0.18 -0.09 0.41 -0.20 -0.10 0.40 7 1 0.11 -0.44 0.20 0.00 -0.13 -0.19 0.01 -0.15 -0.18 8 1 0.27 -0.01 0.00 -0.33 0.35 0.10 -0.32 0.34 0.10 9 6 0.00 0.05 -0.01 0.03 0.01 0.02 -0.04 -0.01 -0.02 10 1 -0.28 -0.02 0.00 -0.32 -0.35 -0.10 0.32 0.34 0.10 11 1 -0.11 -0.45 0.21 0.00 0.13 0.18 -0.01 -0.15 -0.18 12 1 0.36 -0.18 -0.07 -0.18 0.09 -0.41 0.20 -0.10 0.40 25 26 27 A A A Frequencies -- 3056.5721 3060.7562 3136.7928 Red. masses -- 1.0318 1.0310 1.1035 Frc consts -- 5.6795 5.6905 6.3972 IR Inten -- 7.3720 61.4984 29.5014 Raman Activ -- 0.3304 196.3146 19.8987 Depolar (P) -- 0.4672 0.0245 0.7493 Depolar (U) -- 0.6368 0.0477 0.8567 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 -0.02 0.00 0.03 0.02 0.04 -0.04 0.03 6 1 -0.27 0.45 -0.04 0.27 -0.46 0.04 -0.22 0.37 -0.03 7 1 0.28 0.03 -0.06 -0.30 -0.04 0.07 -0.26 -0.05 0.07 8 1 -0.03 -0.14 0.32 0.03 0.15 -0.34 0.05 0.18 -0.41 9 6 0.00 0.03 0.02 0.00 0.03 0.02 0.04 0.05 -0.03 10 1 -0.03 0.15 -0.33 -0.03 0.15 -0.32 0.06 -0.19 0.43 11 1 0.29 -0.03 0.06 0.29 -0.04 0.07 -0.28 0.05 -0.07 12 1 -0.27 -0.47 0.04 -0.25 -0.44 0.03 -0.23 -0.40 0.03 28 29 30 A A A Frequencies -- 3139.7939 3164.7405 3165.6418 Red. masses -- 1.1044 1.1069 1.1068 Frc consts -- 6.4150 6.5319 6.5352 IR Inten -- 19.6059 13.9162 5.4316 Raman Activ -- 66.3721 29.6356 140.5481 Depolar (P) -- 0.5784 0.7046 0.5532 Depolar (U) -- 0.7329 0.8267 0.7123 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.05 -0.03 0.04 0.01 -0.03 -0.06 -0.02 0.05 6 1 0.24 -0.41 0.03 -0.01 0.03 -0.01 0.03 -0.07 0.02 7 1 0.25 0.05 -0.07 -0.43 -0.06 0.10 0.67 0.09 -0.15 8 1 -0.06 -0.19 0.44 -0.02 -0.13 0.28 0.04 0.19 -0.42 9 6 0.03 0.04 -0.03 0.06 -0.02 0.05 0.04 -0.01 0.03 10 1 0.06 -0.18 0.41 -0.04 0.20 -0.43 -0.02 0.12 -0.27 11 1 -0.23 0.04 -0.06 -0.67 0.09 -0.15 -0.43 0.06 -0.10 12 1 -0.22 -0.39 0.03 -0.02 -0.06 0.01 -0.02 -0.05 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 110.00377 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 444.88880 714.30227 836.68007 X 1.00000 0.00014 0.00002 Y -0.00015 0.99605 0.08879 Z -0.00001 -0.08879 0.99605 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19469 0.12126 0.10352 Rotational constants (GHZ): 4.05661 2.52658 2.15703 Zero-point vibrational energy 235508.1 (Joules/Mol) 56.28778 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.59 135.51 143.19 217.78 386.62 (Kelvin) 397.38 476.95 675.68 848.05 931.13 971.24 1431.35 1474.72 1687.53 1690.27 1706.40 1715.53 1722.37 2117.36 2131.65 2178.03 2194.31 2197.60 2209.85 4397.72 4403.74 4513.14 4517.46 4553.35 4554.65 Zero-point correction= 0.089700 (Hartree/Particle) Thermal correction to Energy= 0.097648 Thermal correction to Enthalpy= 0.098592 Thermal correction to Gibbs Free Energy= 0.056565 Sum of electronic and zero-point Energies= -703.524689 Sum of electronic and thermal Energies= -703.516741 Sum of electronic and thermal Enthalpies= -703.515797 Sum of electronic and thermal Free Energies= -703.557825 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.275 25.235 88.455 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.002 Rotational 0.889 2.981 27.077 Vibrational 59.498 19.273 21.375 Vibration 1 0.595 1.978 4.883 Vibration 2 0.603 1.953 3.571 Vibration 3 0.604 1.949 3.464 Vibration 4 0.619 1.901 2.655 Vibration 5 0.673 1.731 1.604 Vibration 6 0.678 1.717 1.557 Vibration 7 0.714 1.613 1.253 Vibration 8 0.827 1.317 0.739 Vibration 9 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.959664D-26 -26.017881 -59.908384 Total V=0 0.174301D+16 15.241300 35.094391 Vib (Bot) 0.114646D-38 -38.940640 -89.664137 Vib (Bot) 1 0.427466D+01 0.630901 1.452703 Vib (Bot) 2 0.218135D+01 0.338725 0.779942 Vib (Bot) 3 0.206231D+01 0.314354 0.723828 Vib (Bot) 4 0.133905D+01 0.126797 0.291961 Vib (Bot) 5 0.719677D+00 -0.142862 -0.328953 Vib (Bot) 6 0.697507D+00 -0.156452 -0.360243 Vib (Bot) 7 0.563119D+00 -0.249400 -0.574265 Vib (Bot) 8 0.359287D+00 -0.444559 -1.023634 Vib (Bot) 9 0.256081D+00 -0.591622 -1.362261 Vib (V=0) 0.208229D+03 2.318541 5.338638 Vib (V=0) 1 0.480380D+01 0.681585 1.569407 Vib (V=0) 2 0.273792D+01 0.437420 1.007197 Vib (V=0) 3 0.262206D+01 0.418642 0.963960 Vib (V=0) 4 0.192935D+01 0.285412 0.657186 Vib (V=0) 5 0.137632D+01 0.138719 0.319412 Vib (V=0) 6 0.135820D+01 0.132965 0.306164 Vib (V=0) 7 0.125306D+01 0.097973 0.225590 Vib (V=0) 8 0.111570D+01 0.047548 0.109482 Vib (V=0) 9 0.106176D+01 0.026028 0.059931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453489D+08 7.656566 17.629896 Rotational 0.184583D+06 5.266193 12.125857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000025225 0.000028255 -0.000023268 2 16 0.000023199 -0.000017006 -0.000015153 3 8 0.000028381 0.000036719 -0.000001233 4 8 -0.000008055 0.000016389 0.000005160 5 6 -0.000032691 -0.000041451 0.000009159 6 1 0.000001488 0.000003833 -0.000005138 7 1 0.000002588 0.000000972 -0.000000288 8 1 0.000001860 0.000003864 0.000000730 9 6 0.000001448 -0.000037012 0.000034852 10 1 -0.000004294 0.000002250 -0.000004166 11 1 0.000006449 -0.000005108 -0.000002742 12 1 0.000004851 0.000008295 0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041451 RMS 0.000017708 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000025( 1) 0.000028( 13) -0.000023( 25) 2 S 0.000023( 2) -0.000017( 14) -0.000015( 26) 3 O 0.000028( 3) 0.000037( 15) -0.000001( 27) 4 O -0.000008( 4) 0.000016( 16) 0.000005( 28) 5 C -0.000033( 5) -0.000041( 17) 0.000009( 29) 6 H 0.000001( 6) 0.000004( 18) -0.000005( 30) 7 H 0.000003( 7) 0.000001( 19) 0.000000( 31) 8 H 0.000002( 8) 0.000004( 20) 0.000001( 32) 9 C 0.000001( 9) -0.000037( 21) 0.000035( 33) 10 H -0.000004( 10) 0.000002( 22) -0.000004( 34) 11 H 0.000006( 11) -0.000005( 23) -0.000003( 35) 12 H 0.000005( 12) 0.000008( 24) 0.000002( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000041451 RMS 0.000017708 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 --- 0.00024 0.00062 0.00080 0.00190 0.01426 Eigenvalues --- 0.01570 0.03968 0.05964 0.07033 0.09018 Eigenvalues --- 0.10266 0.11160 0.11370 0.11951 0.12886 Eigenvalues --- 0.13560 0.14993 0.20365 0.27970 0.30009 Eigenvalues --- 0.30559 0.47097 0.52090 0.60948 0.64032 Eigenvalues --- 0.78794 0.81217 0.84378 0.87976 1.15323 Angle between quadratic step and forces= 80.09 degrees. Linear search not attempted -- first point. TrRot= -0.000317 0.000413 -0.000034 0.090412 0.000428 -0.090694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.07004 -0.00003 0.00000 -0.00716 -0.00878 -1.07882 Y1 -1.16690 0.00003 0.00000 -0.00039 0.00023 -1.16667 Z1 -2.28506 -0.00002 0.00000 0.00065 0.00112 -2.28394 X2 -1.04347 0.00002 0.00000 0.00009 -0.00016 -1.04363 Y2 -1.07444 -0.00002 0.00000 0.00054 0.00128 -1.07316 Z2 0.87213 -0.00002 0.00000 0.00027 0.00072 0.87285 X3 2.05632 0.00003 0.00000 0.00171 0.00169 2.05800 Y3 -1.17040 0.00004 0.00000 0.00024 0.00013 -1.17028 Z3 1.46802 0.00000 0.00000 -0.00662 -0.00748 1.46054 X4 -1.96812 -0.00001 0.00000 0.00255 0.00334 -1.96478 Y4 1.44572 0.00002 0.00000 0.00096 0.00199 1.44771 Z4 1.64422 0.00001 0.00000 0.00195 0.00269 1.64692 X5 3.45927 -0.00003 0.00000 0.00053 0.00117 3.46045 Y5 1.16177 -0.00004 0.00000 0.00065 0.00014 1.16191 Z5 1.49938 0.00001 0.00000 0.00088 -0.00068 1.49871 X6 4.14514 0.00000 0.00000 0.00264 0.00261 4.14775 Y6 1.61314 0.00000 0.00000 0.00571 0.00494 1.61808 Z6 -0.40086 -0.00001 0.00000 0.00282 0.00095 -0.39991 X7 5.06278 0.00000 0.00000 -0.00076 0.00033 5.06311 Y7 0.83936 0.00000 0.00000 -0.00148 -0.00239 0.83697 Z7 2.75681 0.00000 0.00000 0.00203 -0.00019 2.75661 X8 2.29607 0.00000 0.00000 -0.00100 0.00039 2.29646 Y8 2.70959 0.00000 0.00000 -0.00150 -0.00165 2.70794 Z8 2.21999 0.00000 0.00000 0.00306 0.00194 2.22193 X9 -0.86891 0.00000 0.00000 0.00004 -0.00151 -0.87042 Y9 1.16795 -0.00004 0.00000 -0.00144 -0.00092 1.16703 Z9 -3.66932 0.00003 0.00000 0.00025 0.00054 -3.66878 X10 -1.77878 0.00000 0.00000 -0.00648 -0.00716 -1.78594 Y10 2.71223 0.00000 0.00000 -0.00095 -0.00013 2.71210 Z10 -2.64198 0.00000 0.00000 -0.00626 -0.00564 -2.64762 X11 -1.83634 0.00001 0.00000 0.01034 0.00793 -1.82840 Y11 0.84736 -0.00001 0.00000 -0.00380 -0.00308 0.84428 Z11 -5.46317 0.00000 0.00000 -0.00484 -0.00413 -5.46730 X12 1.11917 0.00000 0.00000 0.00171 0.00014 1.11931 Y12 1.62378 0.00001 0.00000 -0.00048 -0.00054 1.62324 Z12 -4.02274 0.00000 0.00000 0.01072 0.01014 -4.01260 Item Value Threshold Converged? 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OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 28 minutes 24.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 03:35:40 2010.