Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------- Ethanesulfinic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42944 -1.00567 0.53041 H 0.24805 -1.11998 1.60432 H 1.49598 -0.80752 0.3678 S -0.46261 0.52065 0.00938 O 0.35038 1.57876 1.03917 O -0.02785 0.76608 -1.39836 H 1.25977 1.6839 0.69227 C -0.04551 -2.20949 -0.27918 H 0.12681 -2.04603 -1.34698 H -1.11395 -2.40067 -0.1267 H 0.5012 -3.10796 0.02528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429444 -1.005671 0.530413 2 1 0 0.248047 -1.119985 1.604323 3 1 0 1.495983 -0.807518 0.367802 4 16 0 -0.462608 0.520653 0.009383 5 8 0 0.350380 1.578765 1.039171 6 8 0 -0.027848 0.766085 -1.398360 7 1 0 1.259768 1.683896 0.692273 8 6 0 -0.045509 -2.209492 -0.279179 9 1 0 0.126811 -2.046030 -1.346978 10 1 0 -1.113955 -2.400671 -0.126704 11 1 0 0.501203 -3.107956 0.025276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095106 0.000000 3 H 1.096911 1.784367 0.000000 4 S 1.843066 2.395946 2.393445 0.000000 5 O 2.635221 2.759188 2.730840 1.685531 0.000000 6 O 2.658646 3.556611 2.813825 1.493651 2.597125 7 H 2.819469 3.117237 2.523534 2.187705 0.978967 8 C 1.526501 2.195628 2.181814 2.776857 4.030591 9 H 2.167609 3.095551 2.519725 2.962260 4.345437 10 H 2.181722 2.547874 3.097491 2.996149 4.397665 11 H 2.163311 2.551373 2.529610 3.754462 4.797508 6 7 8 9 10 6 O 0.000000 7 H 2.621274 0.000000 8 C 3.179141 4.219709 0.000000 9 H 2.816833 4.399373 1.093897 0.000000 10 H 3.581212 4.794682 1.096072 1.776046 0.000000 11 H 4.161109 4.897158 1.094908 1.775088 1.769769 11 11 H 0.000000 Stoichiometry C2H6O2S Framework group C1[X(C2H6O2S)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928496 -0.748105 0.235303 2 1 0 0.910714 -1.732161 -0.244879 3 1 0 0.742520 -0.871707 1.309244 4 16 0 -0.513690 0.185250 -0.432410 5 8 0 -1.698216 -0.896682 0.084633 6 8 0 -0.586973 1.430952 0.388472 7 1 0 -1.767701 -0.811694 1.057426 8 6 0 2.227373 0.010893 -0.023626 9 1 0 2.195711 0.997660 0.447434 10 1 0 2.407700 0.145523 -1.096347 11 1 0 3.076395 -0.542510 0.390778 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9488939 3.0133719 2.3690476 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.754602526311 -1.413713906934 0.444658486479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.754602526311 -1.413713906934 0.444658486479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.754602526311 -1.413713906934 0.444658486479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.754602526311 -1.413713906934 0.444658486479 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.720999857171 -3.273309664826 -0.462753849233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.720999857171 -3.273309664826 -0.462753849233 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 1.403159183034 -1.647288106453 2.474112429993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 1.403159183034 -1.647288106453 2.474112429993 0.1612777588D+00 0.1000000000D+01 Atom S4 Shell 9 S 6 bf 20 - 20 -0.970733111998 0.350071757451 -0.817136966719 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S4 Shell 10 SP 6 bf 21 - 24 -0.970733111998 0.350071757451 -0.817136966719 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S4 Shell 11 SP 3 bf 25 - 28 -0.970733111998 0.350071757451 -0.817136966719 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S4 Shell 12 SP 1 bf 29 - 32 -0.970733111998 0.350071757451 -0.817136966719 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S4 Shell 13 D 1 bf 33 - 38 -0.970733111998 0.350071757451 -0.817136966719 0.6500000000D+00 0.1000000000D+01 Atom O5 Shell 14 S 6 bf 39 - 39 -3.209163725002 -1.694483170982 0.159933595463 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 O5 Shell 15 SP 3 bf 40 - 43 -3.209163725002 -1.694483170982 0.159933595463 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 O5 Shell 16 SP 1 bf 44 - 47 -3.209163725002 -1.694483170982 0.159933595463 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 17 D 1 bf 48 - 53 -3.209163725002 -1.694483170982 0.159933595463 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 18 S 6 bf 54 - 54 -1.109218185763 2.704107958094 0.734105966962 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 19 SP 3 bf 55 - 58 -1.109218185763 2.704107958094 0.734105966962 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 20 SP 1 bf 59 - 62 -1.109218185763 2.704107958094 0.734105966962 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 21 D 1 bf 63 - 68 -1.109218185763 2.704107958094 0.734105966962 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 -3.340471512499 -1.533878573106 1.998245672048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 -3.340471512499 -1.533878573106 1.998245672048 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 24 S 6 bf 71 - 71 4.209125496797 0.020584146612 -0.044645956661 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 C8 Shell 25 SP 3 bf 72 - 75 4.209125496797 0.020584146612 -0.044645956661 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 C8 Shell 26 SP 1 bf 76 - 79 4.209125496797 0.020584146612 -0.044645956661 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 27 D 1 bf 80 - 85 4.209125496797 0.020584146612 -0.044645956661 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 28 S 3 bf 86 - 86 4.149291546281 1.885304084519 0.845528449316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 29 S 1 bf 87 - 87 4.149291546281 1.885304084519 0.845528449316 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 30 S 3 bf 88 - 88 4.549893317115 0.274998996675 -2.071796014117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 31 S 1 bf 89 - 89 4.549893317115 0.274998996675 -2.071796014117 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 32 S 3 bf 90 - 90 5.813544548345 -1.025194590984 0.738463101186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 33 S 1 bf 91 - 91 5.813544548345 -1.025194590984 0.738463101186 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2644190681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -628.407555416 A.U. after 15 cycles Convg = 0.7965D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 188 with in-core refinement. Isotropic polarizability for W= 0.000000 45.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.02734 -19.18781 -19.13018 -10.22301 -10.19871 Alpha occ. eigenvalues -- -8.06903 -6.03491 -6.03162 -6.02589 -1.07212 Alpha occ. eigenvalues -- -0.99752 -0.79890 -0.69432 -0.61937 -0.52104 Alpha occ. eigenvalues -- -0.48143 -0.45823 -0.44274 -0.41036 -0.38878 Alpha occ. eigenvalues -- -0.38304 -0.36178 -0.33160 -0.29744 -0.24564 Alpha virt. eigenvalues -- 0.00232 0.04661 0.06985 0.09419 0.11031 Alpha virt. eigenvalues -- 0.13461 0.14701 0.16428 0.18368 0.20415 Alpha virt. eigenvalues -- 0.31734 0.35957 0.41567 0.43890 0.47333 Alpha virt. eigenvalues -- 0.52027 0.57380 0.58516 0.59863 0.65004 Alpha virt. eigenvalues -- 0.71622 0.78457 0.82493 0.82676 0.83270 Alpha virt. eigenvalues -- 0.84817 0.86808 0.88967 0.93569 0.95053 Alpha virt. eigenvalues -- 0.95301 0.95726 1.01377 1.05569 1.08838 Alpha virt. eigenvalues -- 1.10354 1.14596 1.17760 1.35642 1.46962 Alpha virt. eigenvalues -- 1.50167 1.54006 1.62863 1.73019 1.77924 Alpha virt. eigenvalues -- 1.81635 1.84018 1.87022 1.92916 1.93944 Alpha virt. eigenvalues -- 1.97119 2.06222 2.11597 2.19324 2.25074 Alpha virt. eigenvalues -- 2.30017 2.30496 2.32285 2.48499 2.58891 Alpha virt. eigenvalues -- 2.76346 3.63475 3.84454 3.94630 4.14477 Alpha virt. eigenvalues -- 4.36025 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.02734 -19.18781 -19.13018 -10.22301 -10.19871 1 1 C 1S -0.00002 -0.00001 -0.00002 0.99297 -0.00461 2 2S -0.00001 -0.00004 -0.00011 0.05015 -0.00041 3 2PX -0.00010 -0.00003 -0.00002 -0.00018 -0.00016 4 2PY 0.00006 -0.00002 0.00003 0.00018 -0.00011 5 2PZ -0.00004 0.00002 -0.00002 -0.00008 0.00004 6 3S 0.00058 0.00053 0.00086 -0.01763 0.00425 7 3PX 0.00012 0.00002 -0.00057 0.00019 0.00210 8 3PY 0.00006 0.00038 0.00021 -0.00113 0.00101 9 3PZ -0.00001 -0.00025 0.00006 0.00021 -0.00039 10 4XX -0.00003 0.00000 0.00003 -0.00918 -0.00034 11 4YY -0.00003 0.00001 -0.00003 -0.00904 -0.00016 12 4ZZ -0.00004 0.00000 -0.00002 -0.00900 -0.00007 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-0.00026 0.00014 0.00000 0.00000 0.00000 70 2S 0.00134 0.00247 0.00000 0.00005 -0.00005 71 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 73 2PX 0.00005 -0.00002 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00032 0.00047 0.00000 -0.00001 0.00002 77 3PX -0.00014 0.00021 0.00000 -0.00004 0.00001 78 3PY 0.00001 0.00004 0.00001 0.00000 0.00000 79 3PZ -0.00009 -0.00016 0.00000 0.00000 0.00000 80 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 87 2S 0.00021 0.00006 0.00000 -0.00001 -0.00004 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 90 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00005 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00223 67 4XZ 0.00000 0.00096 68 4YZ 0.00000 0.00000 0.00167 69 7 H 1S 0.00000 0.00000 0.00000 0.18828 70 2S 0.00003 -0.00001 0.00003 0.05865 0.06765 71 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00002 0.00000 0.00000 0.00000 -0.00006 77 3PX 0.00002 0.00000 0.00000 0.00000 -0.00006 78 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 79 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 0.00000 0.00000 0.00000 0.00002 88 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00002 90 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 71 72 73 74 75 71 8 C 1S 2.05040 72 2S -0.01151 0.29867 73 2PX 0.00000 0.00000 0.37940 74 2PY 0.00000 0.00000 0.00000 0.40474 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.40752 76 3S -0.03304 0.22516 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.09800 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.11016 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.11119 80 4XX -0.00134 -0.00245 0.00000 0.00000 0.00000 81 4YY -0.00144 -0.00059 0.00000 0.00000 0.00000 82 4ZZ -0.00148 0.00020 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S -0.00174 0.02803 0.00013 0.07909 0.01848 87 2S -0.00059 0.01042 0.00006 0.04416 0.01045 88 10 H 1S -0.00170 0.02731 0.00230 0.00130 0.09334 89 2S -0.00069 0.01148 0.00131 0.00076 0.05697 90 11 H 1S -0.00172 0.02811 0.05710 0.02564 0.01415 91 2S -0.00079 0.01274 0.03442 0.01582 0.00860 76 77 78 79 80 76 3S 0.30659 77 3PX 0.00000 0.08350 78 3PY 0.00000 0.00000 0.09667 79 3PZ 0.00000 0.00000 0.00000 0.09771 80 4XX -0.00189 0.00000 0.00000 0.00000 0.00117 81 4YY 0.00025 0.00000 0.00000 0.00000 -0.00008 82 4ZZ 0.00109 0.00000 0.00000 0.00000 -0.00017 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.04077 0.00011 0.05447 0.01319 -0.00091 87 2S 0.01412 0.00013 0.04625 0.01063 -0.00228 88 10 H 1S 0.03784 0.00109 0.00053 0.06306 -0.00089 89 2S 0.01639 0.00103 0.00043 0.05981 -0.00200 90 11 H 1S 0.03378 0.03842 0.01727 0.00933 0.00201 91 2S 0.01016 0.03603 0.01624 0.00860 0.00260 81 82 83 84 85 81 4YY 0.00124 82 4ZZ -0.00013 0.00156 83 4XY 0.00000 0.00000 0.00095 84 4XZ 0.00000 0.00000 0.00000 0.00054 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 86 9 H 1S 0.00463 -0.00057 0.00002 0.00000 0.00242 87 2S 0.00427 -0.00100 0.00000 0.00000 0.00045 88 10 H 1S -0.00090 0.00684 0.00000 0.00040 0.00024 89 2S -0.00222 0.00567 0.00000 0.00010 0.00006 90 11 H 1S -0.00028 -0.00065 0.00257 0.00137 0.00057 91 2S -0.00065 -0.00144 0.00050 0.00028 0.00011 86 87 88 89 90 86 9 H 1S 0.20901 87 2S 0.09518 0.12195 88 10 H 1S -0.00042 -0.00561 0.21080 89 2S -0.00615 -0.01499 0.10365 0.13168 90 11 H 1S -0.00040 -0.00555 -0.00040 -0.00614 0.21048 91 2S -0.00605 -0.01498 -0.00603 -0.01688 0.10354 91 91 2S 0.13225 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68448 3 2PX 0.66929 4 2PY 0.70023 5 2PZ 0.71133 6 3S 0.66207 7 3PX 0.29939 8 3PY 0.32879 9 3PZ 0.37607 10 4XX -0.00178 11 4YY 0.00406 12 4ZZ 0.00827 13 4XY 0.00731 14 4XZ 0.00545 15 4YZ 0.00592 16 2 H 1S 0.52320 17 2S 0.29550 18 3 H 1S 0.52237 19 2S 0.30205 20 4 S 1S 1.99864 21 2S 1.98914 22 2PX 1.98757 23 2PY 1.98736 24 2PZ 1.99071 25 3S 1.45787 26 3PX 0.80045 27 3PY 0.76542 28 3PZ 1.08862 29 4S 0.32109 30 4PX 0.12745 31 4PY 0.07301 32 4PZ 0.27433 33 5XX 0.01309 34 5YY 0.02772 35 5ZZ 0.01379 36 5XY 0.10106 37 5XZ 0.02425 38 5YZ 0.06086 39 5 O 1S 1.99262 40 2S 0.91516 41 2PX 0.99493 42 2PY 1.01378 43 2PZ 0.87317 44 3S 0.97922 45 3PX 0.66312 46 3PY 0.67026 47 3PZ 0.53101 48 4XX -0.00041 49 4YY -0.00395 50 4ZZ 0.02629 51 4XY 0.00579 52 4XZ 0.00146 53 4YZ 0.00249 54 6 O 1S 1.99276 55 2S 0.92118 56 2PX 0.98031 57 2PY 0.86905 58 2PZ 0.98588 59 3S 1.04232 60 3PX 0.68717 61 3PY 0.48223 62 3PZ 0.62434 63 4XX -0.01207 64 4YY 0.00790 65 4ZZ -0.00653 66 4XY 0.00609 67 4XZ 0.00273 68 4YZ 0.00777 69 7 H 1S 0.46234 70 2S 0.13080 71 8 C 1S 1.99184 72 2S 0.67537 73 2PX 0.68590 74 2PY 0.72051 75 2PZ 0.72353 76 3S 0.64287 77 3PX 0.29520 78 3PY 0.34752 79 3PZ 0.35746 80 4XX -0.00006 81 4YY 0.00355 82 4ZZ 0.00695 83 4XY 0.00753 84 4XZ 0.00439 85 4YZ 0.00530 86 9 H 1S 0.52121 87 2S 0.29200 88 10 H 1S 0.52461 89 2S 0.31207 90 11 H 1S 0.52329 91 2S 0.31118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.559723 0.327740 0.342000 0.076770 -0.005348 -0.052024 2 H 0.327740 0.552127 -0.025004 -0.006161 0.001648 0.002214 3 H 0.342000 -0.025004 0.551389 -0.015089 -0.003544 0.001966 4 S 0.076770 -0.006161 -0.015089 14.689163 0.033426 0.334440 5 O -0.005348 0.001648 -0.003544 0.033426 8.469060 -0.037253 6 O -0.052024 0.002214 0.001966 0.334440 -0.037253 8.330045 7 H -0.013043 0.000068 0.006532 0.016112 0.204632 0.005723 8 C 0.320455 -0.032423 -0.031782 -0.029899 0.002365 -0.001891 9 H -0.040428 0.004924 -0.002025 0.000129 0.000024 0.008228 10 H -0.039095 -0.002940 0.004604 0.001460 -0.000035 -0.000328 11 H -0.023791 -0.003496 -0.004619 0.002101 -0.000031 0.000030 7 8 9 10 11 1 C -0.013043 0.320455 -0.040428 -0.039095 -0.023791 2 H 0.000068 -0.032423 0.004924 -0.002940 -0.003496 3 H 0.006532 -0.031782 -0.002025 0.004604 -0.004619 4 S 0.016112 -0.029899 0.000129 0.001460 0.002101 5 O 0.204632 0.002365 0.000024 -0.000035 -0.000031 6 O 0.005723 -0.001891 0.008228 -0.000328 0.000030 7 H 0.373227 -0.000128 0.000018 0.000016 -0.000010 8 C -0.000128 5.115238 0.375176 0.379853 0.370897 9 H 0.000018 0.375176 0.521311 -0.027167 -0.026977 10 H 0.000016 0.379853 -0.027167 0.549770 -0.029452 11 H -0.000010 0.370897 -0.026977 -0.029452 0.549817 Mulliken atomic charges: 1 1 C -0.452958 2 H 0.181303 3 H 0.175571 4 S 0.897549 5 O -0.664944 6 O -0.591149 7 H 0.406853 8 C -0.467860 9 H 0.186787 10 H 0.163315 11 H 0.165533 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.096084 2 H 0.000000 3 H 0.000000 4 S 0.897549 5 O -0.258091 6 O -0.591149 7 H 0.000000 8 C 0.047775 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.026213 2 H -0.021869 3 H -0.041219 4 S 1.164428 5 O -0.705307 6 O -0.675808 7 H 0.252429 8 C 0.047894 9 H 0.021528 10 H -0.004497 11 H -0.011366 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.089301 2 H 0.000000 3 H 0.000000 4 S 1.164428 5 O -0.452878 6 O -0.675808 7 H 0.000000 8 C 0.053559 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 552.1211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8984 Y= -2.3127 Z= 0.6489 Tot= 3.0616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5594 YY= -41.5154 ZZ= -35.0035 XY= 0.1713 XZ= -2.2910 YZ= -2.7259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1333 YY= -3.8226 ZZ= 2.6893 XY= 0.1713 XZ= -2.2910 YZ= -2.7259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6417 YYY= -4.3731 ZZZ= 4.6347 XYY= 1.7671 XXY= 1.1506 XXZ= 5.7552 XZZ= -6.3587 YZZ= -2.1472 YYZ= -0.6373 XYZ= 3.4103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.9249 YYYY= -182.5920 ZZZZ= -72.1710 XXXY= -2.7887 XXXZ= -9.9476 YYYX= 4.6065 YYYZ= -0.7967 ZZZX= -8.0348 ZZZY= -2.6496 XXYY= -105.7134 XXZZ= -77.9447 YYZZ= -39.9009 XXYZ= -6.1264 YYXZ= -1.3400 ZZXY= 4.6712 N-N= 2.542644190681D+02 E-N=-1.993125702247D+03 KE= 6.249627825014D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.02734 120.98049 2 (A)--O -19.18781 29.02931 3 (A)--O -19.13018 29.03028 4 (A)--O -10.22301 15.88336 5 (A)--O -10.19871 15.88224 6 (A)--O -8.06903 18.51525 7 (A)--O -6.03491 17.50714 8 (A)--O -6.03162 17.51109 9 (A)--O -6.02589 17.52686 10 (A)--O -1.07212 2.55634 11 (A)--O -0.99752 2.82829 12 (A)--O -0.79890 1.55323 13 (A)--O -0.69432 2.08263 14 (A)--O -0.61937 1.73609 15 (A)--O -0.52104 1.93533 16 (A)--O -0.48143 1.15090 17 (A)--O -0.45823 1.87473 18 (A)--O -0.44274 1.85987 19 (A)--O -0.41036 1.49426 20 (A)--O -0.38878 1.30651 21 (A)--O -0.38304 1.62546 22 (A)--O -0.36178 1.81536 23 (A)--O -0.33160 2.25964 24 (A)--O -0.29744 2.28095 25 (A)--O -0.24564 2.25578 26 (A)--V 0.00232 2.37156 27 (A)--V 0.04661 1.87842 28 (A)--V 0.06985 1.25158 29 (A)--V 0.09419 2.80026 30 (A)--V 0.11031 1.14808 31 (A)--V 0.13461 1.04281 32 (A)--V 0.14701 1.20218 33 (A)--V 0.16428 1.01186 34 (A)--V 0.18368 1.19787 35 (A)--V 0.20415 1.46915 36 (A)--V 0.31734 2.04200 37 (A)--V 0.35957 2.19498 38 (A)--V 0.41567 2.83025 39 (A)--V 0.43890 1.74431 40 (A)--V 0.47333 1.86171 41 (A)--V 0.52027 1.81989 42 (A)--V 0.57380 2.09687 43 (A)--V 0.58516 2.00964 44 (A)--V 0.59863 2.14441 45 (A)--V 0.65004 2.71386 46 (A)--V 0.71622 2.54898 47 (A)--V 0.78457 2.82175 48 (A)--V 0.82493 2.53356 49 (A)--V 0.82676 2.29787 50 (A)--V 0.83270 2.57327 51 (A)--V 0.84817 2.59984 52 (A)--V 0.86808 2.72220 53 (A)--V 0.88967 2.56949 54 (A)--V 0.93569 2.80746 55 (A)--V 0.95053 2.81136 56 (A)--V 0.95301 2.59985 57 (A)--V 0.95726 2.67248 58 (A)--V 1.01377 3.27484 59 (A)--V 1.05569 3.41543 60 (A)--V 1.08838 2.99318 61 (A)--V 1.10354 2.74698 62 (A)--V 1.14596 3.54786 63 (A)--V 1.17760 3.47003 64 (A)--V 1.35642 2.56427 65 (A)--V 1.46962 2.58714 66 (A)--V 1.50167 2.72023 67 (A)--V 1.54006 2.76171 68 (A)--V 1.62863 2.80143 69 (A)--V 1.73019 2.85262 70 (A)--V 1.77924 2.93876 71 (A)--V 1.81635 2.88464 72 (A)--V 1.84018 3.03094 73 (A)--V 1.87022 3.04092 74 (A)--V 1.92916 3.29998 75 (A)--V 1.93944 3.14823 76 (A)--V 1.97119 3.32561 77 (A)--V 2.06222 3.35772 78 (A)--V 2.11597 3.42871 79 (A)--V 2.19324 3.80302 80 (A)--V 2.25074 3.66214 81 (A)--V 2.30017 3.67902 82 (A)--V 2.30496 3.74831 83 (A)--V 2.32285 3.91499 84 (A)--V 2.48499 4.35480 85 (A)--V 2.58891 4.26592 86 (A)--V 2.76346 4.98287 87 (A)--V 3.63475 10.09979 88 (A)--V 3.84454 10.61747 89 (A)--V 3.94630 12.33726 90 (A)--V 4.14477 10.45511 91 (A)--V 4.36025 10.31365 Total kinetic energy from orbitals= 6.249627825014D+02 Exact polarizability: 52.484 -0.126 45.459 -0.943 0.106 38.287 Approx polarizability: 68.769 0.911 77.542 -0.833 4.894 56.950 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000806 -0.000052456 0.000012907 2 1 0.000002463 -0.000000714 -0.000008429 3 1 0.000005290 0.000011232 0.000001413 4 16 -0.000011860 0.000035373 -0.000007277 5 8 -0.000026636 -0.000010514 -0.000013857 6 8 0.000010023 -0.000000579 0.000022753 7 1 0.000004219 0.000000946 0.000000059 8 6 0.000004638 0.000036094 0.000006082 9 1 0.000007508 -0.000005251 -0.000000093 10 1 0.000000373 -0.000005875 -0.000007356 11 1 0.000003176 -0.000008255 -0.000006204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052456 RMS 0.000015470 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) -0.000052( 12) 0.000013( 23) 2 H 0.000002( 2) -0.000001( 13) -0.000008( 24) 3 H 0.000005( 3) 0.000011( 14) 0.000001( 25) 4 S -0.000012( 4) 0.000035( 15) -0.000007( 26) 5 O -0.000027( 5) -0.000011( 16) -0.000014( 27) 6 O 0.000010( 6) -0.000001( 17) 0.000023( 28) 7 H 0.000004( 7) 0.000001( 18) 0.000000( 29) 8 C 0.000005( 8) 0.000036( 19) 0.000006( 30) 9 H 0.000008( 9) -0.000005( 20) 0.000000( 31) 10 H 0.000000( 10) -0.000006( 21) -0.000007( 32) 11 H 0.000003( 11) -0.000008( 22) -0.000006( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000052456 RMS 0.000015470 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2644190681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 254.2644190681 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) = -628.406237803 A.U. after 10 cycles Convg = 0.5799D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02695 -19.18554 -19.12938 -10.22505 -10.20477 Alpha occ. eigenvalues -- -8.06856 -6.03439 -6.03120 -6.02545 -1.07040 Alpha occ. eigenvalues -- -0.99603 -0.80192 -0.69629 -0.62109 -0.52064 Alpha occ. eigenvalues -- -0.48401 -0.45909 -0.44296 -0.41343 -0.39286 Alpha occ. eigenvalues -- -0.38555 -0.36246 -0.32982 -0.29628 -0.24521 Alpha virt. eigenvalues -- 0.00313 0.04727 0.07025 0.09344 0.10665 Alpha virt. eigenvalues -- 0.13060 0.14414 0.15709 0.17929 0.19998 Alpha virt. eigenvalues -- 0.31890 0.35963 0.41641 0.43939 0.46995 Alpha virt. eigenvalues -- 0.51662 0.57069 0.58196 0.59585 0.64644 Alpha virt. eigenvalues -- 0.71607 0.78718 0.82332 0.82614 0.83057 Alpha virt. eigenvalues -- 0.84581 0.86557 0.88512 0.93055 0.94853 Alpha virt. eigenvalues -- 0.95211 0.95734 1.01574 1.05722 1.08835 Alpha virt. eigenvalues -- 1.10339 1.14699 1.17840 1.35749 1.46594 Alpha virt. eigenvalues -- 1.49917 1.53725 1.62904 1.73296 1.78116 Alpha virt. eigenvalues -- 1.81767 1.84050 1.87009 1.92713 1.93620 Alpha virt. eigenvalues -- 1.96821 2.06194 2.11712 2.19049 2.24729 Alpha virt. eigenvalues -- 2.29510 2.30209 2.32345 2.48752 2.58497 Alpha virt. eigenvalues -- 2.76442 3.63742 3.84585 3.94662 4.14077 Alpha virt. eigenvalues -- 4.35634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.567058 0.327751 0.341671 0.069271 -0.004867 -0.051827 2 H 0.327751 0.552848 -0.024996 -0.005569 0.001640 0.002213 3 H 0.341671 -0.024996 0.551022 -0.014056 -0.003561 0.001990 4 S 0.069271 -0.005569 -0.014056 14.686985 0.037197 0.334520 5 O -0.004867 0.001640 -0.003561 0.037197 8.459431 -0.037306 6 O -0.051827 0.002213 0.001990 0.334520 -0.037306 8.328589 7 H -0.013078 0.000045 0.006459 0.016039 0.205827 0.005569 8 C 0.319959 -0.032973 -0.032135 -0.029929 0.002404 -0.001951 9 H -0.040237 0.004952 -0.001983 0.000483 0.000026 0.008412 10 H -0.038997 -0.002898 0.004638 0.001734 -0.000036 -0.000326 11 H -0.024005 -0.003505 -0.004674 0.002039 -0.000032 0.000032 7 8 9 10 11 1 C -0.013078 0.319959 -0.040237 -0.038997 -0.024005 2 H 0.000045 -0.032973 0.004952 -0.002898 -0.003505 3 H 0.006459 -0.032135 -0.001983 0.004638 -0.004674 4 S 0.016039 -0.029929 0.000483 0.001734 0.002039 5 O 0.205827 0.002404 0.000026 -0.000036 -0.000032 6 O 0.005569 -0.001951 0.008412 -0.000326 0.000032 7 H 0.369560 -0.000123 0.000018 0.000016 -0.000010 8 C -0.000123 5.118937 0.374524 0.379170 0.369037 9 H 0.000018 0.374524 0.523134 -0.027237 -0.027742 10 H 0.000016 0.379170 -0.027237 0.553825 -0.030468 11 H -0.000010 0.369037 -0.027742 -0.030468 0.562383 Mulliken atomic charges: 1 1 C -0.452698 2 H 0.180492 3 H 0.175624 4 S 0.901286 5 O -0.660723 6 O -0.589914 7 H 0.409679 8 C -0.466921 9 H 0.185650 10 H 0.160579 11 H 0.156945 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.096582 2 H 0.000000 3 H 0.000000 4 S 0.901286 5 O -0.251044 6 O -0.589914 7 H 0.000000 8 C 0.036254 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.034077 2 H -0.022278 3 H -0.040626 4 S 1.169695 5 O -0.698394 6 O -0.674707 7 H 0.255918 8 C 0.052464 9 H 0.020164 10 H -0.007650 11 H -0.020509 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.096980 2 H 0.000000 3 H 0.000000 4 S 1.169695 5 O -0.442476 6 O -0.674707 7 H 0.000000 8 C 0.044469 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 552.2895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6460 Y= -2.3121 Z= 0.6534 Tot= 2.9124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7964 YY= -41.5054 ZZ= -35.0030 XY= 0.2497 XZ= -2.3142 YZ= -2.7282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9719 YY= -3.7372 ZZ= 2.7653 XY= 0.2497 XZ= -2.3142 YZ= -2.7282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5756 YYY= -4.3564 ZZZ= 4.6584 XYY= 1.4795 XXY= 1.1854 XXZ= 5.7198 XZZ= -6.5727 YZZ= -2.1490 YYZ= -0.6304 XYZ= 3.4694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.0044 YYYY= -182.5639 ZZZZ= -72.1601 XXXY= -2.0978 XXXZ= -10.2475 YYYX= 4.7450 YYYZ= -0.7988 ZZZX= -8.0246 ZZZY= -2.6650 XXYY= -105.8488 XXZZ= -78.1245 YYZZ= -39.8928 XXYZ= -6.0800 YYXZ= -1.4097 ZZXY= 4.7165 N-N= 2.542644190681D+02 E-N=-1.993086962532D+03 KE= 6.249590992626D+02 Exact polarizability: 52.581 -0.147 45.499 -0.931 0.118 38.281 Approx polarizability: 68.937 0.897 77.668 -0.843 4.926 56.937 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113995 -0.000215780 0.000299306 2 1 0.000040887 0.000008517 0.000054243 3 1 0.000100287 -0.000041010 -0.000034857 4 16 -0.002438095 -0.000077975 0.000340403 5 8 0.001895533 0.000644123 -0.000641554 6 8 0.000985931 -0.000291295 -0.000190670 7 1 -0.000646598 0.000100289 0.000063950 8 6 -0.000084271 -0.000194143 0.000152433 9 1 -0.000139058 0.000078461 -0.000016064 10 1 -0.000079906 0.000073757 -0.000118657 11 1 0.000251295 -0.000084942 0.000091466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438095 RMS 0.000612409 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2644190681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 254.2644190681 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) = -628.409060454 A.U. after 10 cycles Convg = 0.5799D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02773 -19.19011 -19.13099 -10.22097 -10.19267 Alpha occ. eigenvalues -- -8.06950 -6.03545 -6.03204 -6.02634 -1.07386 Alpha occ. eigenvalues -- -0.99902 -0.79600 -0.69247 -0.61752 -0.52153 Alpha occ. eigenvalues -- -0.47913 -0.45748 -0.44267 -0.40722 -0.38454 Alpha occ. eigenvalues -- -0.38102 -0.36038 -0.33328 -0.29862 -0.24607 Alpha virt. eigenvalues -- 0.00142 0.04587 0.06894 0.09479 0.11394 Alpha virt. eigenvalues -- 0.13843 0.15030 0.17167 0.18833 0.20828 Alpha virt. eigenvalues -- 0.31570 0.35956 0.41490 0.43841 0.47663 Alpha virt. eigenvalues -- 0.52374 0.57694 0.58836 0.60155 0.65360 Alpha virt. eigenvalues -- 0.71637 0.78185 0.82598 0.82751 0.83489 Alpha virt. eigenvalues -- 0.85044 0.87030 0.89485 0.93964 0.95172 Alpha virt. eigenvalues -- 0.95458 0.95859 1.01185 1.05415 1.08819 Alpha virt. eigenvalues -- 1.10387 1.14498 1.17690 1.35534 1.47332 Alpha virt. eigenvalues -- 1.50409 1.54285 1.62830 1.72741 1.77731 Alpha virt. eigenvalues -- 1.81498 1.83978 1.87020 1.93133 1.94263 Alpha virt. eigenvalues -- 1.97423 2.06253 2.11482 2.19597 2.25404 Alpha virt. eigenvalues -- 2.30461 2.30773 2.32314 2.48244 2.59288 Alpha virt. eigenvalues -- 2.76249 3.63207 3.84322 3.94597 4.14874 Alpha virt. eigenvalues -- 4.36419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.552989 0.327717 0.342299 0.084005 -0.005824 -0.052200 2 H 0.327717 0.551428 -0.025021 -0.006761 0.001655 0.002215 3 H 0.342299 -0.025021 0.551778 -0.016119 -0.003527 0.001941 4 S 0.084005 -0.006761 -0.016119 14.691804 0.029582 0.334266 5 O -0.005824 0.001655 -0.003527 0.029582 8.478751 -0.037195 6 O -0.052200 0.002215 0.001941 0.334266 -0.037195 8.331530 7 H -0.013002 0.000093 0.006608 0.016192 0.203384 0.005878 8 C 0.320622 -0.031881 -0.031432 -0.029878 0.002325 -0.001833 9 H -0.040625 0.004899 -0.002068 -0.000213 0.000023 0.008051 10 H -0.039201 -0.002983 0.004571 0.001207 -0.000034 -0.000329 11 H -0.023560 -0.003486 -0.004564 0.002158 -0.000031 0.000028 7 8 9 10 11 1 C -0.013002 0.320622 -0.040625 -0.039201 -0.023560 2 H 0.000093 -0.031881 0.004899 -0.002983 -0.003486 3 H 0.006608 -0.031432 -0.002068 0.004571 -0.004564 4 S 0.016192 -0.029878 -0.000213 0.001207 0.002158 5 O 0.203384 0.002325 0.000023 -0.000034 -0.000031 6 O 0.005878 -0.001833 0.008051 -0.000329 0.000028 7 H 0.376954 -0.000132 0.000019 0.000016 -0.000009 8 C -0.000132 5.112182 0.375784 0.380495 0.372530 9 H 0.000019 0.375784 0.519521 -0.027095 -0.026224 10 H 0.000016 0.380495 -0.027095 0.545759 -0.028459 11 H -0.000009 0.372530 -0.026224 -0.028459 0.537557 Mulliken atomic charges: 1 1 C -0.453221 2 H 0.182125 3 H 0.175535 4 S 0.893757 5 O -0.669109 6 O -0.592351 7 H 0.404001 8 C -0.468782 9 H 0.187929 10 H 0.166054 11 H 0.174061 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.095560 2 H 0.000000 3 H 0.000000 4 S 0.893757 5 O -0.265108 6 O -0.592351 7 H 0.000000 8 C 0.059262 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.018383 2 H -0.021405 3 H -0.041801 4 S 1.159126 5 O -0.712214 6 O -0.676871 7 H 0.248905 8 C 0.043285 9 H 0.022938 10 H -0.001300 11 H -0.002280 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.081588 2 H 0.000000 3 H 0.000000 4 S 1.159126 5 O -0.463309 6 O -0.676871 7 H 0.000000 8 C 0.062643 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 551.9548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1502 Y= -2.3133 Z= 0.6443 Tot= 3.2233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3246 YY= -41.5254 ZZ= -35.0046 XY= 0.0934 XZ= -2.2681 YZ= -2.7234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2936 YY= -3.9072 ZZ= 2.6136 XY= 0.0934 XZ= -2.2681 YZ= -2.7234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7164 YYY= -4.3893 ZZZ= 4.6108 XYY= 2.0535 XXY= 1.1172 XXZ= 5.7894 XZZ= -6.1448 YZZ= -2.1452 YYZ= -0.6443 XYZ= 3.3512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.8872 YYYY= -182.6209 ZZZZ= -72.1846 XXXY= -3.4724 XXXZ= -9.6521 YYYX= 4.4685 YYYZ= -0.7938 ZZZX= -8.0449 ZZZY= -2.6334 XXYY= -105.5820 XXZZ= -77.7695 YYZZ= -39.9098 XXYZ= -6.1709 YYXZ= -1.2706 ZZXY= 4.6261 N-N= 2.542644190681D+02 E-N=-1.993164192646D+03 KE= 6.249664951133D+02 Exact polarizability: 52.402 -0.107 45.421 -0.951 0.092 38.297 Approx polarizability: 68.630 0.927 77.422 -0.823 4.859 56.968 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014381 0.000160700 -0.000298283 2 1 -0.000036666 0.000005860 -0.000048891 3 1 -0.000126083 0.000041977 0.000047936 4 16 0.002352908 0.000119763 -0.000371085 5 8 -0.001898561 -0.000613447 0.000590402 6 8 -0.000992864 0.000247681 0.000200147 7 1 0.000639392 -0.000101760 -0.000045732 8 6 0.000000104 0.000201250 -0.000150867 9 1 0.000149254 -0.000081874 0.000034165 10 1 0.000099297 -0.000063388 0.000117728 11 1 -0.000201162 0.000083238 -0.000075520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352908 RMS 0.000598966 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2644190681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 254.2644190681 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) = -628.409355996 A.U. after 10 cycles Convg = 0.3299D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02730 -19.18678 -19.13081 -10.22159 -10.19865 Alpha occ. eigenvalues -- -8.06901 -6.03489 -6.03161 -6.02588 -1.07172 Alpha occ. eigenvalues -- -0.99761 -0.79808 -0.69402 -0.61848 -0.52029 Alpha occ. eigenvalues -- -0.48043 -0.45816 -0.44231 -0.40969 -0.38838 Alpha occ. eigenvalues -- -0.38300 -0.36177 -0.33068 -0.29807 -0.24608 Alpha virt. eigenvalues -- 0.00246 0.04663 0.07159 0.09460 0.11178 Alpha virt. eigenvalues -- 0.13600 0.14836 0.16548 0.18356 0.20448 Alpha virt. eigenvalues -- 0.31660 0.35913 0.41565 0.43889 0.47389 Alpha virt. eigenvalues -- 0.52099 0.57553 0.58551 0.59897 0.65090 Alpha virt. eigenvalues -- 0.71622 0.78628 0.82508 0.82654 0.83200 Alpha virt. eigenvalues -- 0.84924 0.86907 0.89015 0.93592 0.95177 Alpha virt. eigenvalues -- 0.95350 0.95864 1.01433 1.05493 1.08722 Alpha virt. eigenvalues -- 1.10388 1.14553 1.17793 1.35712 1.47031 Alpha virt. eigenvalues -- 1.50220 1.54079 1.62881 1.73164 1.77957 Alpha virt. eigenvalues -- 1.81555 1.84019 1.86999 1.92967 1.93964 Alpha virt. eigenvalues -- 1.97197 2.06132 2.11520 2.19429 2.25158 Alpha virt. eigenvalues -- 2.30058 2.30565 2.32404 2.48635 2.58970 Alpha virt. eigenvalues -- 2.76186 3.63577 3.84340 3.94644 4.14539 Alpha virt. eigenvalues -- 4.36110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.551538 0.330624 0.342842 0.081651 -0.005984 -0.051938 2 H 0.330624 0.539844 -0.024194 -0.006669 0.001619 0.002176 3 H 0.342842 -0.024194 0.548237 -0.015418 -0.003465 0.001887 4 S 0.081651 -0.006669 -0.015418 14.686014 0.037735 0.332182 5 O -0.005984 0.001619 -0.003465 0.037735 8.460925 -0.037171 6 O -0.051938 0.002176 0.001887 0.332182 -0.037171 8.340419 7 H -0.012832 0.000055 0.006426 0.015716 0.205386 0.005539 8 C 0.320467 -0.031904 -0.031841 -0.029752 0.002367 -0.001897 9 H -0.040848 0.004905 -0.002041 0.000025 0.000025 0.008331 10 H -0.038979 -0.002915 0.004589 0.001533 -0.000035 -0.000333 11 H -0.023348 -0.003438 -0.004552 0.002080 -0.000031 0.000029 7 8 9 10 11 1 C -0.012832 0.320467 -0.040848 -0.038979 -0.023348 2 H 0.000055 -0.031904 0.004905 -0.002915 -0.003438 3 H 0.006426 -0.031841 -0.002041 0.004589 -0.004552 4 S 0.015716 -0.029752 0.000025 0.001533 0.002080 5 O 0.205386 0.002367 0.000025 -0.000035 -0.000031 6 O 0.005539 -0.001897 0.008331 -0.000333 0.000029 7 H 0.371635 -0.000125 0.000018 0.000016 -0.000009 8 C -0.000125 5.115788 0.373824 0.379494 0.371802 9 H 0.000018 0.373824 0.531730 -0.027969 -0.027320 10 H 0.000016 0.379494 -0.027969 0.551504 -0.029082 11 H -0.000009 0.371802 -0.027320 -0.029082 0.543866 Mulliken atomic charges: 1 1 C -0.453192 2 H 0.189898 3 H 0.177530 4 S 0.894903 5 O -0.661371 6 O -0.599224 7 H 0.408176 8 C -0.468223 9 H 0.179320 10 H 0.162177 11 H 0.170005 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.085763 2 H 0.000000 3 H 0.000000 4 S 0.894903 5 O -0.253195 6 O -0.599224 7 H 0.000000 8 C 0.043279 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.026550 2 H -0.014149 3 H -0.039096 4 S 1.162045 5 O -0.700146 6 O -0.687168 7 H 0.254204 8 C 0.048570 9 H 0.015789 10 H -0.005577 11 H -0.007923 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079796 2 H 0.000000 3 H 0.000000 4 S 1.162045 5 O -0.445942 6 O -0.687168 7 H 0.000000 8 C 0.050860 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 552.0644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8989 Y= -2.5309 Z= 0.6484 Tot= 3.2298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4951 YY= -41.5089 ZZ= -34.9981 XY= 0.1135 XZ= -2.2919 YZ= -2.7550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1722 YY= -3.8415 ZZ= 2.6693 XY= 0.1135 XZ= -2.2919 YZ= -2.7550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6466 YYY= -5.0915 ZZZ= 4.6752 XYY= 1.8269 XXY= 0.6219 XXZ= 5.8128 XZZ= -6.3637 YZZ= -2.3035 YYZ= -0.6928 XYZ= 3.4012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.1424 YYYY= -182.4899 ZZZZ= -72.1274 XXXY= -3.4106 XXXZ= -9.8704 YYYX= 4.4484 YYYZ= -0.8889 ZZZX= -8.0194 ZZZY= -2.6904 XXYY= -105.5930 XXZZ= -77.9254 YYZZ= -39.8927 XXYZ= -6.2386 YYXZ= -1.3676 ZZXY= 4.6310 N-N= 2.542644190681D+02 E-N=-1.993143173091D+03 KE= 6.249619913212D+02 Exact polarizability: 52.464 -0.088 45.390 -0.928 0.089 38.242 Approx polarizability: 68.777 0.992 77.275 -0.815 4.781 56.835 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052752 0.000070825 -0.000213090 2 1 0.000008019 0.000145458 0.000096341 3 1 -0.000031683 -0.000067218 -0.000093300 4 16 -0.000283213 -0.002719457 -0.000063203 5 8 0.000449060 0.001409844 -0.000553981 6 8 -0.000107120 0.001792023 0.000782830 7 1 0.000100400 -0.000515060 0.000055064 8 6 0.000005908 -0.000055462 -0.000003405 9 1 -0.000028439 0.000103947 0.000116107 10 1 0.000043472 -0.000107500 -0.000049763 11 1 -0.000103653 -0.000057399 -0.000073600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719457 RMS 0.000657162 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2644190681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 254.2644190681 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) = -628.405917172 A.U. after 10 cycles Convg = 0.3328D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 45.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02738 -19.18885 -19.12958 -10.22443 -10.19879 Alpha occ. eigenvalues -- -8.06905 -6.03494 -6.03164 -6.02591 -1.07254 Alpha occ. eigenvalues -- -0.99742 -0.79974 -0.69464 -0.62027 -0.52181 Alpha occ. eigenvalues -- -0.48247 -0.45837 -0.44315 -0.41106 -0.38919 Alpha occ. eigenvalues -- -0.38308 -0.36176 -0.33253 -0.29681 -0.24521 Alpha virt. eigenvalues -- 0.00216 0.04654 0.06811 0.09373 0.10854 Alpha virt. eigenvalues -- 0.13321 0.14570 0.16315 0.18399 0.20382 Alpha virt. eigenvalues -- 0.31805 0.36001 0.41567 0.43892 0.47275 Alpha virt. eigenvalues -- 0.51955 0.57199 0.58485 0.59830 0.64918 Alpha virt. eigenvalues -- 0.71619 0.78282 0.82432 0.82695 0.83361 Alpha virt. eigenvalues -- 0.84724 0.86714 0.88917 0.93538 0.94926 Alpha virt. eigenvalues -- 0.95248 0.95606 1.01318 1.05644 1.08955 Alpha virt. eigenvalues -- 1.10324 1.14637 1.17732 1.35571 1.46893 Alpha virt. eigenvalues -- 1.50114 1.53932 1.62845 1.72874 1.77888 Alpha virt. eigenvalues -- 1.81708 1.84016 1.87049 1.92864 1.93922 Alpha virt. eigenvalues -- 1.97041 2.06311 2.11674 2.19220 2.24987 Alpha virt. eigenvalues -- 2.29975 2.30429 2.32165 2.48362 2.58812 Alpha virt. eigenvalues -- 2.76504 3.63372 3.84567 3.94616 4.14414 Alpha virt. eigenvalues -- 4.35940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.568275 0.324610 0.341139 0.071761 -0.004697 -0.052104 2 H 0.324610 0.564722 -0.025821 -0.005624 0.001675 0.002252 3 H 0.341139 -0.025821 0.554560 -0.014757 -0.003624 0.002046 4 S 0.071761 -0.005624 -0.014757 14.692631 0.029049 0.336584 5 O -0.004697 0.001675 -0.003624 0.029049 8.477245 -0.037332 6 O -0.052104 0.002252 0.002046 0.336584 -0.037332 8.319728 7 H -0.013260 0.000083 0.006641 0.016523 0.203854 0.005909 8 C 0.320398 -0.032946 -0.031724 -0.030053 0.002363 -0.001885 9 H -0.040008 0.004943 -0.002008 0.000228 0.000024 0.008125 10 H -0.039209 -0.002966 0.004618 0.001387 -0.000035 -0.000323 11 H -0.024236 -0.003555 -0.004687 0.002122 -0.000031 0.000031 7 8 9 10 11 1 C -0.013260 0.320398 -0.040008 -0.039209 -0.024236 2 H 0.000083 -0.032946 0.004943 -0.002966 -0.003555 3 H 0.006641 -0.031724 -0.002008 0.004618 -0.004687 4 S 0.016523 -0.030053 0.000228 0.001387 0.002122 5 O 0.203854 0.002363 0.000024 -0.000035 -0.000031 6 O 0.005909 -0.001885 0.008125 -0.000323 0.000031 7 H 0.374834 -0.000130 0.000018 0.000016 -0.000010 8 C -0.000130 5.114887 0.376384 0.380215 0.369949 9 H 0.000018 0.376384 0.511092 -0.026374 -0.026633 10 H 0.000016 0.380215 -0.026374 0.548029 -0.029825 11 H -0.000010 0.369949 -0.026633 -0.029825 0.555819 Mulliken atomic charges: 1 1 C -0.452668 2 H 0.172627 3 H 0.173618 4 S 0.900148 5 O -0.668490 6 O -0.583032 7 H 0.405522 8 C -0.467457 9 H 0.194207 10 H 0.164467 11 H 0.161057 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106423 2 H 0.000000 3 H 0.000000 4 S 0.900148 5 O -0.262967 6 O -0.583032 7 H 0.000000 8 C 0.052274 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.025856 2 H -0.029645 3 H -0.043338 4 S 1.166805 5 O -0.710470 6 O -0.664419 7 H 0.250642 8 C 0.047205 9 H 0.027238 10 H -0.003377 11 H -0.014786 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.098839 2 H 0.000000 3 H 0.000000 4 S 1.166805 5 O -0.459828 6 O -0.664419 7 H 0.000000 8 C 0.056281 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 552.1793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8976 Y= -2.0942 Z= 0.6494 Tot= 2.8997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6240 YY= -41.5233 ZZ= -35.0093 XY= 0.2292 XZ= -2.2903 YZ= -2.6971 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0949 YY= -3.8044 ZZ= 2.7095 XY= 0.2292 XZ= -2.2903 YZ= -2.6971 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6379 YYY= -3.6520 ZZZ= 4.5941 XYY= 1.7051 XXY= 1.6790 XXZ= 5.6969 XZZ= -6.3537 YZZ= -1.9907 YYZ= -0.5814 XYZ= 3.4189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7127 YYYY= -182.7054 ZZZZ= -72.2163 XXXY= -2.1672 XXXZ= -10.0270 YYYX= 4.7660 YYYZ= -0.7060 ZZZX= -8.0507 ZZZY= -2.6089 XXYY= -105.8379 XXZZ= -77.9653 YYZZ= -39.9108 XXYZ= -6.0147 YYXZ= -1.3126 ZZXY= 4.7114 N-N= 2.542644190681D+02 E-N=-1.993107951646D+03 KE= 6.249635697708D+02 Exact polarizability: 52.504 -0.166 45.531 -0.954 0.123 38.335 Approx polarizability: 68.765 0.830 77.820 -0.852 5.008 57.068 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161054 -0.000098462 0.000214392 2 1 -0.000004071 -0.000159759 -0.000093441 3 1 0.000008007 0.000058722 0.000105646 4 16 0.000213919 0.002750371 0.000031427 5 8 -0.000432491 -0.001389121 0.000508400 6 8 0.000101542 -0.001804832 -0.000767309 7 1 -0.000102351 0.000510585 -0.000043226 8 6 -0.000079468 0.000039856 0.000002644 9 1 0.000040289 -0.000089054 -0.000097236 10 1 -0.000030018 0.000123323 0.000053581 11 1 0.000123587 0.000058370 0.000085123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750371 RMS 0.000658703 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2644190681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 254.2644190681 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) = -628.407141375 A.U. after 10 cycles Convg = 0.2408D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 45.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02718 -19.18839 -19.13046 -10.22358 -10.19873 Alpha occ. eigenvalues -- -8.06886 -6.03474 -6.03145 -6.02568 -1.07256 Alpha occ. eigenvalues -- -0.99796 -0.79921 -0.69445 -0.61977 -0.52148 Alpha occ. eigenvalues -- -0.48182 -0.45864 -0.44280 -0.41065 -0.38903 Alpha occ. eigenvalues -- -0.38309 -0.36190 -0.33206 -0.29790 -0.24570 Alpha virt. eigenvalues -- 0.00243 0.04697 0.06741 0.09406 0.11059 Alpha virt. eigenvalues -- 0.13380 0.14664 0.16350 0.18319 0.20405 Alpha virt. eigenvalues -- 0.32003 0.36078 0.41705 0.43828 0.47314 Alpha virt. eigenvalues -- 0.52004 0.57306 0.58539 0.59829 0.64975 Alpha virt. eigenvalues -- 0.71615 0.78363 0.82471 0.82654 0.83213 Alpha virt. eigenvalues -- 0.84693 0.86814 0.88912 0.93582 0.95026 Alpha virt. eigenvalues -- 0.95328 0.95586 1.01353 1.05480 1.08816 Alpha virt. eigenvalues -- 1.10312 1.14626 1.17753 1.35592 1.46940 Alpha virt. eigenvalues -- 1.50130 1.53971 1.62813 1.72985 1.77880 Alpha virt. eigenvalues -- 1.81584 1.83969 1.86976 1.92879 1.93908 Alpha virt. eigenvalues -- 1.97083 2.06175 2.11551 2.19279 2.25036 Alpha virt. eigenvalues -- 2.30000 2.30466 2.32241 2.48443 2.58860 Alpha virt. eigenvalues -- 2.76283 3.63432 3.84395 3.94653 4.14455 Alpha virt. eigenvalues -- 4.35992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.560316 0.329107 0.338920 0.077737 -0.004958 -0.051931 2 H 0.329107 0.547345 -0.025433 -0.006348 0.001652 0.002197 3 H 0.338920 -0.025433 0.563941 -0.014824 -0.003644 0.002049 4 S 0.077737 -0.006348 -0.014824 14.677108 0.033547 0.334912 5 O -0.004958 0.001652 -0.003644 0.033547 8.468408 -0.037118 6 O -0.051931 0.002197 0.002049 0.334912 -0.037118 8.332791 7 H -0.013406 0.000059 0.006759 0.016762 0.202674 0.005796 8 C 0.320489 -0.031996 -0.032432 -0.029942 0.002360 -0.001887 9 H -0.040842 0.004926 -0.002037 0.000065 0.000025 0.008267 10 H -0.038386 -0.002909 0.004600 0.001460 -0.000035 -0.000330 11 H -0.024050 -0.003527 -0.004670 0.002107 -0.000032 0.000030 7 8 9 10 11 1 C -0.013406 0.320489 -0.040842 -0.038386 -0.024050 2 H 0.000059 -0.031996 0.004926 -0.002909 -0.003527 3 H 0.006759 -0.032432 -0.002037 0.004600 -0.004670 4 S 0.016762 -0.029942 0.000065 0.001460 0.002107 5 O 0.202674 0.002360 0.000025 -0.000035 -0.000032 6 O 0.005796 -0.001887 0.008267 -0.000330 0.000030 7 H 0.379319 -0.000131 0.000018 0.000016 -0.000010 8 C -0.000131 5.115104 0.374684 0.381534 0.370151 9 H 0.000018 0.374684 0.526204 -0.026743 -0.027688 10 H 0.000016 0.381534 -0.026743 0.537621 -0.028867 11 H -0.000010 0.370151 -0.027688 -0.028867 0.554387 Mulliken atomic charges: 1 1 C -0.452996 2 H 0.184926 3 H 0.166770 4 S 0.907415 5 O -0.662878 6 O -0.594778 7 H 0.402144 8 C -0.467934 9 H 0.183120 10 H 0.172040 11 H 0.162169 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101299 2 H 0.000000 3 H 0.000000 4 S 0.907415 5 O -0.260734 6 O -0.594778 7 H 0.000000 8 C 0.049395 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.025650 2 H -0.019217 3 H -0.048323 4 S 1.173595 5 O -0.701655 6 O -0.679907 7 H 0.246419 8 C 0.047369 9 H 0.018922 10 H 0.002467 11 H -0.014020 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.093190 2 H 0.000000 3 H 0.000000 4 S 1.173595 5 O -0.455237 6 O -0.679907 7 H 0.000000 8 C 0.054739 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 552.1519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9029 Y= -2.3131 Z= 0.4649 Tot= 3.0311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5738 YY= -41.5356 ZZ= -35.0103 XY= 0.1713 XZ= -2.3662 YZ= -2.6980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1328 YY= -3.8290 ZZ= 2.6962 XY= 0.1713 XZ= -2.3662 YZ= -2.6980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6459 YYY= -4.4457 ZZZ= 4.1764 XYY= 1.7671 XXY= 1.1995 XXZ= 5.2423 XZZ= -6.3029 YZZ= -2.0826 YYZ= -0.8308 XYZ= 3.4085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.2623 YYYY= -182.6009 ZZZZ= -72.1869 XXXY= -2.7076 XXXZ= -10.6508 YYYX= 4.5562 YYYZ= -0.7527 ZZZX= -8.2387 ZZZY= -2.5418 XXYY= -105.8117 XXZZ= -77.8571 YYZZ= -39.9757 XXYZ= -6.0589 YYXZ= -1.3757 ZZXY= 4.6890 N-N= 2.542644190681D+02 E-N=-1.993116421575D+03 KE= 6.249651286031D+02 Exact polarizability: 52.495 -0.114 45.442 -0.949 0.058 38.294 Approx polarizability: 68.768 0.927 77.437 -0.839 4.762 56.952 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115845 -0.000119766 0.000001867 2 1 0.000012910 0.000099460 -0.000064932 3 1 -0.000110346 -0.000049216 0.000201978 4 16 0.000056086 0.000252992 -0.001489737 5 8 -0.000149184 -0.000139674 0.000671045 6 8 -0.000052353 -0.000120154 0.001051097 7 1 0.000099715 0.000073955 -0.000259033 8 6 -0.000032916 0.000013990 -0.000169766 9 1 -0.000037138 0.000099724 -0.000065058 10 1 0.000002159 -0.000027361 0.000219976 11 1 0.000095221 -0.000083948 -0.000097437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489737 RMS 0.000356790 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. 91 basis functions, 188 primitive gaussians, 91 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.2644190681 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 254.2644190681 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) = -628.408106184 A.U. after 10 cycles Convg = 0.2390D-08 -V/T = 2.0055 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 91 NOA= 25 NOB= 25 NVA= 66 NVB= 66 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02751 -19.18725 -19.12992 -10.22244 -10.19872 Alpha occ. eigenvalues -- -8.06922 -6.03510 -6.03181 -6.02613 -1.07169 Alpha occ. eigenvalues -- -0.99710 -0.79861 -0.69421 -0.61899 -0.52061 Alpha occ. eigenvalues -- -0.48106 -0.45783 -0.44271 -0.41009 -0.38854 Alpha occ. eigenvalues -- -0.38299 -0.36168 -0.33115 -0.29701 -0.24560 Alpha virt. eigenvalues -- 0.00216 0.04613 0.07235 0.09428 0.10987 Alpha virt. eigenvalues -- 0.13530 0.14729 0.16520 0.18437 0.20423 Alpha virt. eigenvalues -- 0.31465 0.35836 0.41426 0.43952 0.47350 Alpha virt. eigenvalues -- 0.52049 0.57452 0.58493 0.59896 0.65032 Alpha virt. eigenvalues -- 0.71626 0.78549 0.82499 0.82704 0.83326 Alpha virt. eigenvalues -- 0.84941 0.86803 0.89021 0.93556 0.95078 Alpha virt. eigenvalues -- 0.95278 0.95868 1.01399 1.05657 1.08860 Alpha virt. eigenvalues -- 1.10397 1.14563 1.17766 1.35692 1.46984 Alpha virt. eigenvalues -- 1.50203 1.54040 1.62912 1.73052 1.77968 Alpha virt. eigenvalues -- 1.81684 1.84065 1.87066 1.92950 1.93979 Alpha virt. eigenvalues -- 1.97154 2.06268 2.11641 2.19369 2.25110 Alpha virt. eigenvalues -- 2.30034 2.30525 2.32327 2.48554 2.58922 Alpha virt. eigenvalues -- 2.76407 3.63518 3.84511 3.94606 4.14498 Alpha virt. eigenvalues -- 4.36057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.559370 0.326340 0.344855 0.075756 -0.005731 -0.052119 2 H 0.326340 0.556935 -0.024574 -0.005968 0.001643 0.002231 3 H 0.344855 -0.024574 0.539126 -0.015346 -0.003447 0.001884 4 S 0.075756 -0.005968 -0.015346 14.701345 0.033288 0.333926 5 O -0.005731 0.001643 -0.003447 0.033288 8.469762 -0.037390 6 O -0.052119 0.002231 0.001884 0.333926 -0.037390 8.327302 7 H -0.012693 0.000077 0.006314 0.015470 0.206507 0.005650 8 C 0.320432 -0.032852 -0.031140 -0.029855 0.002370 -0.001895 9 H -0.040015 0.004923 -0.002013 0.000189 0.000024 0.008189 10 H -0.039812 -0.002971 0.004606 0.001461 -0.000035 -0.000325 11 H -0.023532 -0.003466 -0.004568 0.002094 -0.000031 0.000029 7 8 9 10 11 1 C -0.012693 0.320432 -0.040015 -0.039812 -0.023532 2 H 0.000077 -0.032852 0.004923 -0.002971 -0.003466 3 H 0.006314 -0.031140 -0.002013 0.004606 -0.004568 4 S 0.015470 -0.029855 0.000189 0.001461 0.002094 5 O 0.206507 0.002370 0.000024 -0.000035 -0.000031 6 O 0.005650 -0.001895 0.008189 -0.000325 0.000029 7 H 0.367261 -0.000125 0.000018 0.000016 -0.000009 8 C -0.000125 5.115553 0.375643 0.377980 0.371627 9 H 0.000018 0.375643 0.516449 -0.027589 -0.026274 10 H 0.000016 0.377980 -0.027589 0.562175 -0.030038 11 H -0.000009 0.371627 -0.026274 -0.030038 0.545266 Mulliken atomic charges: 1 1 C -0.452851 2 H 0.177683 3 H 0.184302 4 S 0.887639 5 O -0.666959 6 O -0.587482 7 H 0.411512 8 C -0.467739 9 H 0.190457 10 H 0.154533 11 H 0.168903 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.090865 2 H 0.000000 3 H 0.000000 4 S 0.887639 5 O -0.255446 6 O -0.587482 7 H 0.000000 8 C 0.046155 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.026751 2 H -0.024477 3 H -0.034183 4 S 1.155219 5 O -0.708923 6 O -0.671652 7 H 0.258362 8 C 0.048420 9 H 0.024154 10 H -0.011488 11 H -0.008681 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.085411 2 H 0.000000 3 H 0.000000 4 S 1.155219 5 O -0.450561 6 O -0.671652 7 H 0.000000 8 C 0.052406 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 552.0924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8938 Y= -2.3121 Z= 0.8327 Tot= 3.1026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5455 YY= -41.4953 ZZ= -34.9988 XY= 0.1711 XZ= -2.2151 YZ= -2.7532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1344 YY= -3.8154 ZZ= 2.6810 XY= 0.1711 XZ= -2.2151 YZ= -2.7532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6376 YYY= -4.2998 ZZZ= 5.0925 XYY= 1.7668 XXY= 1.1016 XXZ= 6.2691 XZZ= -6.4152 YZZ= -2.2107 YYZ= -0.4440 XYZ= 3.4121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.5932 YYYY= -182.5839 ZZZZ= -72.1668 XXXY= -2.8706 XXXZ= -9.2384 YYYX= 4.6563 YYYZ= -0.8392 ZZZX= -7.8284 ZZZY= -2.7546 XXYY= -105.6160 XXZZ= -78.0390 YYZZ= -39.8284 XXYZ= -6.1925 YYXZ= -1.3040 ZZXY= 4.6529 N-N= 2.542644190681D+02 E-N=-1.993134342223D+03 KE= 6.249603497091D+02 Exact polarizability: 52.474 -0.139 45.477 -0.933 0.152 38.285 Approx polarizability: 68.774 0.896 77.651 -0.828 5.024 56.958 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012200 0.000087241 -0.000026608 2 1 -0.000009688 -0.000087461 0.000070039 3 1 0.000085406 0.000043755 -0.000164984 4 16 -0.000126573 -0.000227501 0.001452572 5 8 0.000175674 0.000179835 -0.000733235 6 8 0.000047018 0.000072815 -0.001035779 7 1 -0.000103202 -0.000075842 0.000291321 8 6 -0.000043125 -0.000022741 0.000193292 9 1 0.000047682 -0.000102237 0.000083826 10 1 0.000014248 0.000041272 -0.000240853 11 1 -0.000075241 0.000090863 0.000110409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452572 RMS 0.000355189 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 3.0303814980D-04 Isotropic polarizability= 45.41 Bohr**3. 1 2 3 1 0.524858D+02 2 -0.126952D+00 0.454591D+02 3 -0.941470D+00 0.105831D+00 0.382880D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.8219349842D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 22 D= 4.5724907244D-04 Max difference in off-diagonal hyperpolarizabilities= 5.8218979625D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.472886D+02 K= 2 block: 1 2 1 -0.105601D+02 2 0.206342D+02 -0.372323D+02 K= 3 block: 1 2 3 1 0.544556D+01 2 0.671252D+01 -0.916332D+01 3 -0.424226D+01 -0.247212D+02 0.238464D+01 Full mass-weighted force constant matrix: Low frequencies --- -12.2895 -0.0035 -0.0034 -0.0031 7.3428 9.0874 Low frequencies --- 99.1369 200.1943 217.7958 Diagonal vibrational polarizability: 23.5636561 26.4651113 5.6713227 Diagonal vibrational hyperpolarizability: -46.3666761 -69.3815964 -12.6328731 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 -- 99.0876 200.1897 217.7952 Red. masses -- 2.4154 3.2510 1.1369 Frc consts -- 0.0140 0.0768 0.0318 IR Inten -- 0.1672 6.1010 1.7372 Raman Activ -- 0.0670 1.0375 0.4960 Depolar (P) -- 0.7222 0.7205 0.7244 Depolar (U) -- 0.8387 0.8375 0.8401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.16 0.03 -0.04 0.10 -0.01 0.00 -0.04 2 1 -0.12 -0.04 0.42 0.14 -0.08 0.19 0.01 -0.01 -0.02 3 1 0.07 0.39 0.21 0.08 0.07 0.12 -0.05 0.02 -0.04 4 16 0.03 0.03 0.04 0.06 -0.09 0.02 -0.02 0.01 -0.01 5 8 0.02 -0.04 -0.13 -0.15 0.11 -0.09 0.00 -0.01 0.01 6 8 -0.12 0.01 0.06 0.14 -0.10 0.05 0.06 -0.01 0.03 7 1 -0.10 -0.06 -0.13 -0.43 0.36 -0.13 0.16 -0.18 0.03 8 6 0.05 -0.11 -0.16 -0.12 0.18 -0.09 -0.01 0.01 0.01 9 1 0.18 0.03 -0.44 -0.29 0.22 -0.18 -0.25 0.21 -0.41 10 1 -0.03 -0.44 -0.21 -0.26 0.11 -0.12 0.30 -0.44 0.01 11 1 0.03 -0.06 -0.06 0.03 0.40 -0.12 -0.09 0.28 0.53 4 5 6 A A A Frequencies -- 251.1671 368.7437 385.6980 Red. masses -- 1.6313 3.6115 3.0171 Frc consts -- 0.0606 0.2893 0.2644 IR Inten -- 38.4064 28.1915 25.0944 Raman Activ -- 4.6673 5.0673 1.5440 Depolar (P) -- 0.7472 0.2621 0.5842 Depolar (U) -- 0.8553 0.4154 0.7375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.07 -0.17 -0.08 0.02 0.08 -0.19 -0.02 2 1 -0.05 -0.02 0.13 -0.24 -0.05 -0.03 0.02 -0.01 -0.39 3 1 -0.02 0.08 0.09 -0.23 -0.10 0.00 0.24 -0.59 -0.04 4 16 -0.01 0.01 0.03 0.08 0.06 -0.02 0.08 0.00 0.12 5 8 0.00 -0.05 -0.06 0.25 -0.10 0.04 -0.03 0.07 -0.05 6 8 0.13 0.06 -0.04 0.01 0.03 0.02 -0.17 0.12 -0.11 7 1 0.44 -0.77 0.03 -0.22 0.57 -0.05 0.08 -0.29 -0.01 8 6 -0.09 0.02 -0.01 -0.26 -0.02 -0.02 -0.04 0.00 -0.04 9 1 -0.03 -0.03 0.09 -0.38 0.00 -0.08 -0.28 0.07 -0.19 10 1 -0.25 0.14 -0.03 -0.34 -0.05 -0.04 -0.04 -0.11 -0.05 11 1 -0.02 -0.02 -0.21 -0.16 0.12 -0.04 0.07 0.27 0.08 7 8 9 A A A Frequencies -- 431.0363 647.6843 720.5326 Red. masses -- 2.8304 3.8705 15.0856 Frc consts -- 0.3098 0.9566 4.6144 IR Inten -- 52.2434 38.4611 168.7030 Raman Activ -- 4.3231 18.3708 5.9679 Depolar (P) -- 0.4659 0.2715 0.2946 Depolar (U) -- 0.6356 0.4271 0.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 -0.22 0.27 -0.15 -0.02 -0.01 0.00 2 1 0.01 -0.09 0.16 -0.21 0.36 -0.33 -0.13 0.01 -0.02 3 1 -0.09 0.14 0.04 -0.08 -0.01 -0.15 -0.12 0.04 -0.02 4 16 0.06 -0.02 -0.09 0.12 -0.11 0.10 0.34 0.19 -0.17 5 8 0.05 0.21 0.06 -0.02 0.04 -0.02 -0.56 -0.41 0.26 6 8 -0.13 -0.15 0.06 -0.01 -0.04 -0.04 -0.08 0.03 0.08 7 1 0.82 -0.30 0.16 -0.02 -0.14 0.00 0.29 -0.20 0.30 8 6 -0.06 0.00 0.00 -0.05 0.02 -0.02 -0.02 0.01 -0.01 9 1 -0.09 -0.02 0.03 0.28 0.02 0.00 -0.06 0.01 -0.01 10 1 -0.13 0.04 0.00 0.23 -0.10 0.02 -0.05 0.01 -0.01 11 1 -0.01 0.03 -0.07 -0.40 -0.38 0.17 0.00 0.05 -0.01 10 11 12 A A A Frequencies -- 793.3480 991.6261 1048.3975 Red. masses -- 1.2213 1.6987 1.2601 Frc consts -- 0.4529 0.9841 0.8160 IR Inten -- 8.7332 2.0308 9.3249 Raman Activ -- 0.6088 5.2372 6.9122 Depolar (P) -- 0.6275 0.7423 0.7265 Depolar (U) -- 0.7711 0.8521 0.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.10 0.16 0.03 -0.01 -0.01 0.04 0.11 2 1 -0.20 -0.28 0.39 0.53 -0.01 0.06 -0.38 0.18 -0.18 3 1 0.11 0.53 -0.01 0.38 0.07 0.03 0.55 -0.28 0.17 4 16 0.02 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.01 -0.02 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 8 -0.02 0.03 -0.01 0.00 0.03 0.01 0.02 -0.04 0.00 7 1 -0.08 -0.04 -0.01 0.03 0.04 0.00 0.21 0.18 -0.01 8 6 0.00 -0.02 -0.03 -0.19 -0.02 0.00 0.00 -0.02 -0.07 9 1 -0.33 -0.15 0.24 0.14 -0.07 0.09 -0.20 -0.13 0.17 10 1 0.30 0.31 0.07 0.09 -0.16 0.03 0.31 0.23 0.02 11 1 -0.05 0.06 0.16 -0.50 -0.41 0.13 -0.09 0.03 0.19 13 14 15 A A A Frequencies -- 1069.8667 1118.7659 1192.8401 Red. masses -- 2.0835 2.6055 1.9554 Frc consts -- 1.4051 1.9214 1.6392 IR Inten -- 10.4385 66.2582 98.4359 Raman Activ -- 4.3273 6.4639 5.6021 Depolar (P) -- 0.5158 0.6323 0.1873 Depolar (U) -- 0.6806 0.7747 0.3155 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.17 -0.04 -0.01 -0.05 0.03 0.01 -0.01 -0.07 2 1 -0.19 0.24 -0.16 0.02 -0.05 0.03 0.02 -0.09 0.11 3 1 0.03 0.11 -0.08 0.05 -0.04 0.04 0.07 0.14 -0.03 4 16 0.00 0.01 0.01 0.00 0.12 0.03 -0.01 0.06 0.09 5 8 -0.01 0.01 0.01 0.03 0.03 0.05 -0.04 -0.04 -0.05 6 8 0.01 -0.05 -0.02 0.00 -0.22 -0.13 0.02 -0.12 -0.11 7 1 -0.21 -0.17 0.01 -0.71 -0.55 0.04 0.67 0.61 -0.05 8 6 -0.06 -0.17 0.07 -0.02 0.04 -0.03 -0.01 0.00 0.05 9 1 -0.53 -0.14 -0.02 0.16 0.02 0.04 0.08 0.07 -0.09 10 1 -0.43 0.00 0.03 0.18 0.01 0.00 -0.17 -0.11 0.01 11 1 0.31 0.31 -0.07 -0.13 -0.09 0.05 0.07 0.01 -0.09 16 17 18 A A A Frequencies -- 1281.4579 1307.6718 1439.4913 Red. masses -- 1.2397 1.3687 1.2125 Frc consts -- 1.1995 1.3789 1.4803 IR Inten -- 3.6391 7.9468 3.8552 Raman Activ -- 6.3061 1.2303 4.9695 Depolar (P) -- 0.7264 0.5364 0.6311 Depolar (U) -- 0.8415 0.6983 0.7738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.05 -0.15 0.03 -0.05 -0.01 0.01 0.00 2 1 0.65 0.06 -0.01 0.55 -0.10 0.17 0.02 -0.05 0.09 3 1 -0.50 -0.14 -0.05 0.69 -0.08 0.09 0.02 -0.10 -0.01 4 16 0.00 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 5 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 6 8 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 7 1 0.10 0.08 0.00 -0.10 -0.06 0.00 -0.01 -0.01 0.00 8 6 0.02 -0.06 -0.09 0.04 -0.05 0.05 0.12 0.06 -0.02 9 1 -0.25 -0.18 0.13 -0.07 0.04 -0.13 -0.56 -0.05 0.15 10 1 0.20 0.27 -0.02 -0.14 0.06 0.03 -0.48 -0.22 -0.14 11 1 0.01 0.12 0.16 0.22 0.15 -0.08 -0.32 -0.44 0.17 19 20 21 A A A Frequencies -- 1479.4475 1525.8237 1533.9143 Red. masses -- 1.0989 1.0369 1.0478 Frc consts -- 1.4172 1.4223 1.4525 IR Inten -- 2.3077 7.8186 6.6426 Raman Activ -- 14.6816 19.7791 12.8477 Depolar (P) -- 0.7469 0.7401 0.7372 Depolar (U) -- 0.8551 0.8507 0.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.04 -0.01 0.02 0.01 -0.02 0.01 -0.02 2 1 -0.18 -0.27 0.64 0.05 0.01 0.02 0.03 -0.02 0.05 3 1 -0.09 -0.66 -0.13 -0.03 -0.05 0.00 0.05 -0.03 -0.01 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 0.00 -0.02 0.03 0.03 -0.02 0.03 -0.04 9 1 0.08 0.03 -0.06 -0.42 0.01 0.02 0.16 -0.29 0.63 10 1 0.04 0.07 0.02 0.50 -0.32 0.06 -0.04 -0.56 -0.10 11 1 0.00 0.03 0.00 0.15 -0.22 -0.62 0.16 0.36 0.07 22 23 24 A A A Frequencies -- 3059.1039 3060.8251 3119.2054 Red. masses -- 1.0403 1.0554 1.1030 Frc consts -- 5.7358 5.8258 6.3227 IR Inten -- 11.2958 19.6397 4.7389 Raman Activ -- 159.2808 35.6941 103.0838 Depolar (P) -- 0.0166 0.3700 0.6352 Depolar (U) -- 0.0326 0.5401 0.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.01 0.05 -0.04 0.00 -0.04 -0.05 2 1 0.00 0.16 0.08 -0.01 -0.46 -0.24 0.01 0.56 0.27 3 1 0.05 0.03 -0.30 -0.13 -0.07 0.75 -0.06 -0.04 0.34 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.04 0.02 -0.02 0.02 0.00 0.00 0.02 0.00 0.06 9 1 0.02 -0.40 -0.20 0.01 -0.15 -0.07 0.02 -0.28 -0.12 10 1 -0.10 -0.08 0.64 -0.03 -0.02 0.19 0.08 0.06 -0.48 11 1 -0.38 0.25 -0.19 -0.20 0.14 -0.10 -0.30 0.20 -0.13 25 26 27 A A A Frequencies -- 3128.0243 3146.8175 3638.1251 Red. masses -- 1.1048 1.1034 1.0658 Frc consts -- 6.3689 6.4374 8.3112 IR Inten -- 17.9759 15.0489 32.5428 Raman Activ -- 70.2206 22.2479 91.7351 Depolar (P) -- 0.7299 0.6979 0.2745 Depolar (U) -- 0.8439 0.8221 0.4307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.05 0.00 0.02 0.03 0.00 0.00 0.00 2 1 -0.01 -0.41 -0.20 -0.01 -0.28 -0.14 0.00 0.00 0.00 3 1 0.07 0.05 -0.38 0.03 0.02 -0.18 0.00 0.00 0.00 4 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.08 -0.99 8 6 0.04 -0.04 0.05 -0.03 0.07 0.04 0.00 0.00 0.00 9 1 0.00 0.13 0.08 0.02 -0.73 -0.35 0.00 0.00 0.00 10 1 0.08 0.04 -0.43 0.04 0.05 -0.28 0.00 0.00 0.00 11 1 -0.50 0.33 -0.24 0.26 -0.17 0.14 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 94.00885 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 259.71633 598.91088 761.80031 X 0.99995 -0.00197 -0.01001 Y 0.00163 0.99943 -0.03382 Z 0.01007 0.03380 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33349 0.14462 0.11370 Rotational constants (GHZ): 6.94889 3.01337 2.36905 Zero-point vibrational energy 222844.5 (Joules/Mol) 53.26111 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.56 288.03 313.36 361.37 530.54 (Kelvin) 554.93 620.16 931.87 1036.68 1141.45 1426.73 1508.41 1539.30 1609.65 1716.23 1843.73 1881.45 2071.10 2128.59 2195.32 2206.96 4401.36 4403.84 4487.84 4500.52 4527.56 5234.44 Zero-point correction= 0.084877 (Hartree/Particle) Thermal correction to Energy= 0.091470 Thermal correction to Enthalpy= 0.092415 Thermal correction to Gibbs Free Energy= 0.054695 Sum of electronic and zero-point Energies= -628.322678 Sum of electronic and thermal Energies= -628.316085 Sum of electronic and thermal Enthalpies= -628.315141 Sum of electronic and thermal Free Energies= -628.352861 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.399 22.255 79.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.534 Rotational 0.889 2.981 26.274 Vibrational 55.621 16.293 13.580 Vibration 1 0.604 1.950 3.472 Vibration 2 0.638 1.840 2.131 Vibration 3 0.646 1.814 1.977 Vibration 4 0.663 1.761 1.722 Vibration 5 0.741 1.536 1.085 Vibration 6 0.754 1.501 1.017 Vibration 7 0.792 1.403 0.855 Q Log10(Q) Ln(Q) Total Bot 0.695294D-25 -25.157832 -57.928048 Total V=0 0.763459D+14 13.882786 31.966296 Vib (Bot) 0.157493D-37 -37.802738 -87.044020 Vib (Bot) 1 0.207154D+01 0.316293 0.728291 Vib (Bot) 2 0.995960D+00 -0.001758 -0.004049 Vib (Bot) 3 0.909045D+00 -0.041414 -0.095360 Vib (Bot) 4 0.776629D+00 -0.109786 -0.252793 Vib (Bot) 5 0.494151D+00 -0.306140 -0.704914 Vib (Bot) 6 0.466899D+00 -0.330777 -0.761643 Vib (Bot) 7 0.403905D+00 -0.393720 -0.906575 Vib (V=0) 0.172934D+02 1.237880 2.850324 Vib (V=0) 1 0.263103D+01 0.420125 0.967374 Vib (V=0) 2 0.161442D+01 0.208017 0.478977 Vib (V=0) 3 0.153748D+01 0.186809 0.430144 Vib (V=0) 4 0.142366D+01 0.153407 0.353233 Vib (V=0) 5 0.120298D+01 0.080259 0.184804 Vib (V=0) 6 0.118410D+01 0.073389 0.168984 Vib (V=0) 7 0.114276D+01 0.057955 0.133446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358268D+08 7.554208 17.394207 Rotational 0.123225D+06 5.090698 11.721765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000806 -0.000052456 0.000012907 2 1 0.000002463 -0.000000714 -0.000008429 3 1 0.000005290 0.000011232 0.000001413 4 16 -0.000011860 0.000035373 -0.000007277 5 8 -0.000026636 -0.000010514 -0.000013857 6 8 0.000010023 -0.000000579 0.000022753 7 1 0.000004219 0.000000946 0.000000059 8 6 0.000004638 0.000036094 0.000006082 9 1 0.000007508 -0.000005251 -0.000000093 10 1 0.000000373 -0.000005875 -0.000007356 11 1 0.000003176 -0.000008255 -0.000006204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052456 RMS 0.000015470 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) -0.000052( 12) 0.000013( 23) 2 H 0.000002( 2) -0.000001( 13) -0.000008( 24) 3 H 0.000005( 3) 0.000011( 14) 0.000001( 25) 4 S -0.000012( 4) 0.000035( 15) -0.000007( 26) 5 O -0.000027( 5) -0.000011( 16) -0.000014( 27) 6 O 0.000010( 6) -0.000001( 17) 0.000023( 28) 7 H 0.000004( 7) 0.000001( 18) 0.000000( 29) 8 C 0.000005( 8) 0.000036( 19) 0.000006( 30) 9 H 0.000008( 9) -0.000005( 20) 0.000000( 31) 10 H 0.000000( 10) -0.000006( 21) -0.000007( 32) 11 H 0.000003( 11) -0.000008( 22) -0.000006( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000052456 RMS 0.000015470 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 --- 0.00124 0.00230 0.00337 0.00862 0.02214 Eigenvalues --- 0.02672 0.03586 0.04132 0.05151 0.07280 Eigenvalues --- 0.08072 0.09886 0.11341 0.13629 0.15479 Eigenvalues --- 0.15793 0.21897 0.30054 0.37768 0.42006 Eigenvalues --- 0.56491 0.71881 0.76711 0.82342 0.86457 Eigenvalues --- 0.92244 1.07184 Angle between quadratic step and forces= 80.61 degrees. Linear search not attempted -- first point. TrRot= -0.000046 -0.000025 0.000127 0.000005 0.000075 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.81153 0.00000 0.00000 -0.00011 -0.00007 0.81146 Y1 -1.90044 -0.00005 0.00000 -0.00022 -0.00024 -1.90068 Z1 1.00233 0.00001 0.00000 0.00039 0.00045 1.00279 X2 0.46874 0.00000 0.00000 -0.00030 -0.00010 0.46864 Y2 -2.11646 0.00000 0.00000 -0.00052 -0.00054 -2.11701 Z2 3.03173 -0.00001 0.00000 0.00029 0.00039 3.03212 X3 2.82700 0.00001 0.00000 -0.00011 -0.00009 2.82690 Y3 -1.52599 0.00001 0.00000 0.00011 0.00011 -1.52588 Z3 0.69504 0.00000 0.00000 0.00066 0.00058 0.69562 X4 -0.87420 -0.00001 0.00000 -0.00012 -0.00017 -0.87437 Y4 0.98389 0.00004 0.00000 0.00004 0.00001 0.98390 Z4 0.01773 -0.00001 0.00000 0.00034 0.00053 0.01826 X5 0.66212 -0.00003 0.00000 0.00031 0.00038 0.66251 Y5 2.98343 -0.00001 0.00000 0.00023 0.00021 2.98364 Z5 1.96375 -0.00001 0.00000 -0.00040 -0.00033 1.96342 X6 -0.05262 0.00001 0.00000 -0.00025 -0.00050 -0.05313 Y6 1.44769 0.00000 0.00000 -0.00040 -0.00043 1.44726 Z6 -2.64252 0.00002 0.00000 0.00025 0.00038 -2.64213 X7 2.38062 0.00000 0.00000 0.00011 0.00013 2.38075 Y7 3.18210 0.00000 0.00000 0.00019 0.00019 3.18229 Z7 1.30821 0.00000 0.00000 -0.00099 -0.00104 1.30716 X8 -0.08600 0.00000 0.00000 0.00013 0.00009 -0.08591 Y8 -4.17534 0.00004 0.00000 0.00020 0.00017 -4.17516 Z8 -0.52757 0.00001 0.00000 -0.00021 -0.00008 -0.52765 X9 0.23964 0.00001 0.00000 0.00081 0.00061 0.24025 Y9 -3.86644 -0.00001 0.00000 0.00045 0.00043 -3.86601 Z9 -2.54542 0.00000 0.00000 -0.00006 0.00005 -2.54537 X10 -2.10507 0.00000 0.00000 0.00000 -0.00002 -2.10509 Y10 -4.53661 -0.00001 0.00000 0.00026 0.00022 -4.53639 Z10 -0.23944 -0.00001 0.00000 -0.00097 -0.00068 -0.24012 X11 0.94714 0.00000 0.00000 -0.00026 -0.00025 0.94689 Y11 -5.87319 -0.00001 0.00000 -0.00011 -0.00012 -5.87331 Z11 0.04777 -0.00001 0.00000 -0.00031 -0.00025 0.04751 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-9.846814D-09 Optimization completed. -- Stationary point found. 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THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 19 minutes 36.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:12:13 2010.