Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4360. 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; ------------------- Ethanesulfonic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66133 -1.05366 0.56644 H 0.63788 -0.92609 1.65181 H 1.70101 -1.03263 0.2279 S -0.11313 0.426 -0.12603 O 0.93903 1.55602 0.46084 O 0.00197 0.38978 -1.57838 O -1.40389 0.67778 0.51941 H 0.39014 2.25217 0.8695 C -0.07238 -2.31322 0.10893 H 0.41528 -3.19198 0.54211 H -0.04947 -2.40458 -0.98032 H -1.11541 -2.30029 0.43829 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 0.661334 -1.053656 0.566440 2 1 0 0.637878 -0.926091 1.651808 3 1 0 1.701006 -1.032633 0.227901 4 16 0 -0.113127 0.425999 -0.126029 5 8 0 0.939031 1.556022 0.460843 6 8 0 0.001966 0.389784 -1.578385 7 8 0 -1.403885 0.677778 0.519412 8 1 0 0.390138 2.252169 0.869502 9 6 0 -0.072382 -2.313220 0.108926 10 1 0 0.415285 -3.191978 0.542109 11 1 0 -0.049468 -2.404579 -0.980317 12 1 0 -1.115412 -2.300287 0.438294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093091 0.000000 3 H 1.093603 1.780198 0.000000 4 S 1.807950 2.356451 2.354560 0.000000 5 O 2.626534 2.769472 2.708505 1.651789 0.000000 6 O 2.668063 3.545428 2.858789 1.457360 2.529160 7 O 2.695405 2.832581 3.556801 1.464938 2.502799 8 H 3.330746 3.282486 3.594433 2.139919 0.976169 9 C 1.527796 2.192962 2.190654 2.749579 4.014702 10 H 2.152569 2.532829 2.532701 3.716905 4.777490 11 H 2.173175 3.096200 2.531044 2.957369 4.329022 12 H 2.174244 2.536742 3.095710 2.958998 4.369481 6 7 8 9 10 6 O 0.000000 7 O 2.541675 0.000000 8 H 3.100210 2.412424 0.000000 9 C 3.187284 3.299617 4.651363 0.000000 10 H 4.182863 4.276085 5.454039 1.094386 0.000000 11 H 2.858110 3.685724 5.029948 1.093308 1.775887 12 H 3.542882 2.993104 4.814299 1.093874 1.774520 11 12 11 H 0.000000 12 H 1.777518 0.000000 Stoichiometry C2H6O3S Framework group C1[X(C2H6O3S)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075664 0.830953 -0.144474 2 1 0 0.991207 1.628805 0.597918 3 1 0 1.041842 1.270766 -1.145168 4 16 0 -0.430725 -0.156507 0.011720 5 8 0 -1.535987 1.015172 -0.354301 6 8 0 -0.452040 -1.164409 -1.040695 7 8 0 -0.657472 -0.526262 1.410973 8 1 0 -2.215707 0.975690 0.345219 9 6 0 2.315678 -0.036248 0.066451 10 1 0 3.211197 0.585000 -0.032425 11 1 0 2.363803 -0.836266 -0.677174 12 1 0 2.315205 -0.484119 1.064435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4712162 2.3517022 2.3165145 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.032710024512 1.570273139471 -0.273016091999 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.032710024512 1.570273139471 -0.273016091999 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.032710024512 1.570273139471 -0.273016091999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.032710024512 1.570273139471 -0.273016091999 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.873109794160 3.077996081527 1.129901638996 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 1.873109794160 3.077996081527 1.129901638996 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 1.968796097144 2.401400119078 -2.164053478420 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 1.968796097144 2.401400119078 -2.164053478420 0.1612777588D+00 0.1000000000D+01 Atom S4 Shell 9 S 6 bf 20 - 20 -0.813952806750 -0.295755981442 0.022147050974 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 -0.813952806750 -0.295755981442 0.022147050974 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 -0.813952806750 -0.295755981442 0.022147050974 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 -0.813952806750 -0.295755981442 0.022147050974 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S4 Shell 13 D 1 bf 33 - 38 -0.813952806750 -0.295755981442 0.022147050974 0.6500000000D+00 0.1000000000D+01 Atom O5 Shell 14 S 6 bf 39 - 39 -2.902594504947 1.918397741024 -0.669531354529 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 -2.902594504947 1.918397741024 -0.669531354529 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 -2.902594504947 1.918397741024 -0.669531354529 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 17 D 1 bf 48 - 53 -2.902594504947 1.918397741024 -0.669531354529 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 18 S 6 bf 54 - 54 -0.854231901930 -2.200413467114 -1.966629179488 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 -0.854231901930 -2.200413467114 -1.966629179488 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 -0.854231901930 -2.200413467114 -1.966629179488 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 21 D 1 bf 63 - 68 -0.854231901930 -2.200413467114 -1.966629179488 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 22 S 6 bf 69 - 69 -1.242441842028 -0.994491555089 2.666352691398 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 23 SP 3 bf 70 - 73 -1.242441842028 -0.994491555089 2.666352691398 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 24 SP 1 bf 74 - 77 -1.242441842028 -0.994491555089 2.666352691398 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 25 D 1 bf 78 - 83 -1.242441842028 -0.994491555089 2.666352691398 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 -4.187079493970 1.843787226541 0.652370034200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 -4.187079493970 1.843787226541 0.652370034200 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 28 S 6 bf 86 - 86 4.375996350094 -0.068498561342 0.125574178601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 29 SP 3 bf 87 - 90 4.375996350094 -0.068498561342 0.125574178601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 30 SP 1 bf 91 - 94 4.375996350094 -0.068498561342 0.125574178601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 31 D 1 bf 95 - 100 4.375996350094 -0.068498561342 0.125574178601 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 101 - 101 6.068283522120 1.105488872071 -0.061274930746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 102 - 102 6.068283522120 1.105488872071 -0.061274930746 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 34 S 3 bf 103 - 103 4.466939421563 -1.580313276123 -1.279672763435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 35 S 1 bf 104 - 104 4.466939421563 -1.580313276123 -1.279672763435 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 36 S 3 bf 105 - 105 4.375103310588 -0.914852539366 2.011490905162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 37 S 1 bf 106 - 106 4.375103310588 -0.914852539366 2.011490905162 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1864937695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -703.622671103 A.U. after 15 cycles Convg = 0.7604D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.87D-15 Conv= 1.00D-12. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 46.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13172 -19.21006 -19.15785 -19.15605 -10.24417 Alpha occ. eigenvalues -- -10.20750 -8.15654 -6.12266 -6.12023 -6.11882 Alpha occ. eigenvalues -- -1.14495 -1.04207 -1.01430 -0.81677 -0.70372 Alpha occ. eigenvalues -- -0.62280 -0.55129 -0.51213 -0.49639 -0.46809 Alpha occ. eigenvalues -- -0.44270 -0.42695 -0.40673 -0.38686 -0.37225 Alpha occ. eigenvalues -- -0.34682 -0.32396 -0.31976 -0.30479 Alpha virt. eigenvalues -- 0.03138 0.05046 0.08348 0.09456 0.10843 Alpha virt. eigenvalues -- 0.11624 0.13006 0.13542 0.15925 0.19141 Alpha virt. eigenvalues -- 0.20188 0.34316 0.37609 0.41552 0.43275 Alpha virt. eigenvalues -- 0.48298 0.51664 0.54488 0.59642 0.60389 Alpha virt. eigenvalues -- 0.65947 0.74335 0.76945 0.78989 0.80453 Alpha virt. eigenvalues -- 0.81311 0.84321 0.84964 0.87755 0.91789 Alpha virt. eigenvalues -- 0.93244 0.93515 0.95174 0.98432 1.01869 Alpha virt. eigenvalues -- 1.02541 1.04372 1.09047 1.14261 1.16346 Alpha virt. eigenvalues -- 1.18728 1.20810 1.34074 1.42303 1.47230 Alpha virt. eigenvalues -- 1.55755 1.60016 1.66603 1.73286 1.75010 Alpha virt. eigenvalues -- 1.78047 1.79391 1.79873 1.82931 1.85410 Alpha virt. eigenvalues -- 1.89691 1.92031 1.97103 2.04354 2.09132 Alpha virt. eigenvalues -- 2.12655 2.19012 2.26481 2.27865 2.28754 Alpha virt. eigenvalues -- 2.31670 2.33903 2.48498 2.57957 2.76622 Alpha virt. eigenvalues -- 2.80958 3.70936 3.82625 3.89967 3.97757 Alpha virt. eigenvalues -- 4.13677 4.35974 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -89.13172 -19.21006 -19.15785 -19.15605 -10.24417 1 1 C 1S -0.00003 -0.00003 -0.00001 -0.00001 0.99297 2 2S -0.00003 -0.00018 -0.00007 -0.00006 0.05022 3 2PX -0.00009 -0.00005 -0.00003 -0.00004 -0.00042 4 2PY -0.00005 0.00006 -0.00003 -0.00002 -0.00031 5 2PZ 0.00001 0.00002 -0.00002 0.00002 0.00005 6 3S 0.00085 0.00152 0.00042 0.00047 -0.01779 7 3PX -0.00005 -0.00025 -0.00043 -0.00026 0.00061 8 3PY -0.00011 -0.00084 0.00007 -0.00019 0.00125 9 3PZ 0.00002 -0.00019 0.00043 -0.00033 -0.00024 10 4XX -0.00007 0.00000 0.00003 0.00003 -0.00919 11 4YY -0.00005 -0.00001 0.00000 0.00000 -0.00907 12 4ZZ -0.00006 -0.00005 -0.00001 0.00000 -0.00896 13 4XY -0.00004 0.00002 0.00003 0.00003 -0.00008 14 4XZ 0.00001 0.00001 -0.00005 0.00004 0.00001 15 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00002 16 2 H 1S -0.00006 0.00002 -0.00008 0.00006 0.00003 17 2S -0.00020 0.00034 0.00006 -0.00012 0.00231 18 3 H 1S -0.00006 -0.00004 0.00006 -0.00007 0.00003 19 2S -0.00019 0.00016 -0.00010 0.00012 0.00233 20 4 S 1S 0.99612 0.00001 0.00002 0.00002 0.00000 21 2S 0.01486 0.00004 -0.00003 -0.00004 -0.00009 22 2PX -0.00002 0.00004 -0.00001 -0.00001 -0.00002 23 2PY 0.00002 -0.00006 -0.00001 -0.00001 -0.00001 24 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 25 3S -0.02420 0.00009 0.00080 0.00080 -0.00007 26 3PX -0.00003 -0.00005 0.00007 0.00010 0.00036 27 3PY -0.00009 0.00020 0.00004 -0.00007 0.00020 28 3PZ 0.00001 -0.00006 0.00023 -0.00019 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45 3PX 0.54540 46 3PY 0.64190 47 3PZ 0.64476 48 4XX 0.01520 49 4YY -0.00077 50 4ZZ 0.00240 51 4XY 0.00445 52 4XZ 0.00925 53 4YZ 0.00427 54 6 O 1S 1.99267 55 2S 0.92782 56 2PX 1.00897 57 2PY 0.92798 58 2PZ 0.91458 59 3S 0.99892 60 3PX 0.67152 61 3PY 0.51931 62 3PZ 0.51189 63 4XX -0.01040 64 4YY 0.00282 65 4ZZ 0.00319 66 4XY 0.00452 67 4XZ 0.00514 68 4YZ 0.00859 69 7 O 1S 1.99267 70 2S 0.92350 71 2PX 0.99917 72 2PY 1.01281 73 2PZ 0.84069 74 3S 1.01274 75 3PX 0.67654 76 3PY 0.64969 77 3PZ 0.40757 78 4XX -0.01015 79 4YY -0.00982 80 4ZZ 0.01274 81 4XY 0.00106 82 4XZ 0.00863 83 4YZ 0.00843 84 8 H 1S 0.45554 85 2S 0.10437 86 9 C 1S 1.99186 87 2S 0.67553 88 2PX 0.68196 89 2PY 0.71520 90 2PZ 0.73617 91 3S 0.64753 92 3PX 0.29581 93 3PY 0.32986 94 3PZ 0.37160 95 4XX 0.00051 96 4YY -0.00022 97 4ZZ 0.00640 98 4XY 0.00942 99 4XZ 0.00169 100 4YZ 0.01004 101 10 H 1S 0.52289 102 2S 0.30567 103 11 H 1S 0.52149 104 2S 0.28705 105 12 H 1S 0.52237 106 2S 0.29141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483301 0.341626 0.346108 0.205171 -0.044639 -0.059924 2 H 0.341626 0.521629 -0.027364 -0.010032 0.001739 0.001882 3 H 0.346108 -0.027364 0.511832 -0.010248 0.000632 -0.000690 4 S 0.205171 -0.010032 -0.010248 13.626168 0.146175 0.449049 5 O -0.044639 0.001739 0.000632 0.146175 8.401380 -0.043129 6 O -0.059924 0.001882 -0.000690 0.449049 -0.043129 8.179254 7 O -0.051021 -0.000271 0.001699 0.427802 -0.046459 -0.043159 8 H 0.002505 -0.000033 -0.000136 0.003234 0.232191 0.000191 9 C 0.329166 -0.028897 -0.029506 -0.022250 0.001779 -0.001823 10 H -0.027118 -0.003661 -0.003823 0.002282 -0.000029 -0.000009 11 H -0.036574 0.004468 -0.003466 -0.002428 0.000027 0.006323 12 H -0.037004 -0.003457 0.004467 -0.001248 0.000005 -0.000456 7 8 9 10 11 12 1 C -0.051021 0.002505 0.329166 -0.027118 -0.036574 -0.037004 2 H -0.000271 -0.000033 -0.028897 -0.003661 0.004468 -0.003457 3 H 0.001699 -0.000136 -0.029506 -0.003823 -0.003466 0.004467 4 S 0.427802 0.003234 -0.022250 0.002282 -0.002428 -0.001248 5 O -0.046459 0.232191 0.001779 -0.000029 0.000027 0.000005 6 O -0.043159 0.000191 -0.001823 -0.000009 0.006323 -0.000456 7 O 8.229650 0.006608 -0.003267 -0.000040 -0.000220 0.004943 8 H 0.006608 0.315440 -0.000087 0.000002 0.000001 -0.000001 9 C -0.003267 -0.000087 5.095803 0.374476 0.379458 0.378516 10 H -0.000040 0.000002 0.374476 0.539326 -0.025826 -0.027020 11 H -0.000220 0.000001 0.379458 -0.025826 0.513499 -0.026727 12 H 0.004943 -0.000001 0.378516 -0.027020 -0.026727 0.521758 Mulliken atomic charges: 1 1 C -0.451597 2 H 0.202372 3 H 0.210497 4 S 1.186324 5 O -0.649672 6 O -0.487508 7 O -0.526264 8 H 0.440085 9 C -0.473369 10 H 0.171442 11 H 0.191466 12 H 0.186224 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038728 2 H 0.000000 3 H 0.000000 4 S 1.186324 5 O -0.209587 6 O -0.487508 7 O -0.526264 8 H 0.000000 9 C 0.075762 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.038979 2 H -0.006557 3 H 0.002910 4 S 1.973646 5 O -0.807545 6 O -0.744415 7 O -0.767288 8 H 0.304680 9 C 0.038907 10 H -0.001503 11 H 0.026131 12 H 0.020012 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042626 2 H 0.000000 3 H 0.000000 4 S 1.973646 5 O -0.502865 6 O -0.744415 7 O -0.767288 8 H 0.000000 9 C 0.083547 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.2268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4726 Y= 3.0197 Z= 0.4433 Tot= 3.3887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9511 YY= -44.2525 ZZ= -47.2070 XY= -1.4082 XZ= -2.1322 YZ= 0.5063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1858 YY= -2.1156 ZZ= -5.0701 XY= -1.4082 XZ= -2.1322 YZ= 0.5063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0905 YYY= 2.3595 ZZZ= -3.3940 XYY= -0.7846 XXY= 5.4407 XXZ= 5.1748 XZZ= 1.1660 YZZ= 4.4913 YYZ= 3.3847 XYZ= -3.1189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.4195 YYYY= -178.4845 ZZZZ= -166.2175 XXXY= -14.0549 XXXZ= -13.3360 YYYX= -3.9658 YYYZ= 1.5360 ZZZX= 1.1960 ZZZY= -0.0439 XXYY= -100.3855 XXZZ= -104.8077 YYZZ= -56.8487 XXYZ= 6.2077 YYXZ= -4.4044 ZZXY= -3.6953 N-N= 3.551864937695D+02 E-N=-2.371008114378D+03 KE= 6.993770603713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -89.13172 120.98152 2 (A)--O -19.21006 29.02709 3 (A)--O -19.15785 29.02833 4 (A)--O -19.15605 29.02830 5 (A)--O -10.24417 15.88319 6 (A)--O -10.20750 15.88225 7 (A)--O -8.15654 18.52591 8 (A)--O -6.12266 17.51841 9 (A)--O -6.12023 17.50966 10 (A)--O -6.11882 17.52309 11 (A)--O -1.14495 2.60187 12 (A)--O -1.04207 2.79960 13 (A)--O -1.01430 2.92479 14 (A)--O -0.81677 1.55245 15 (A)--O -0.70372 1.91700 16 (A)--O -0.62280 1.96074 17 (A)--O -0.55129 2.08487 18 (A)--O -0.51213 2.05939 19 (A)--O -0.49639 1.47213 20 (A)--O -0.46809 2.01608 21 (A)--O -0.44270 2.25422 22 (A)--O -0.42695 1.49806 23 (A)--O -0.40673 1.21039 24 (A)--O -0.38686 1.15677 25 (A)--O -0.37225 2.17128 26 (A)--O -0.34682 2.27980 27 (A)--O -0.32396 2.29502 28 (A)--O -0.31976 2.09260 29 (A)--O -0.30479 2.43372 30 (A)--V 0.03138 2.63392 31 (A)--V 0.05046 1.99829 32 (A)--V 0.08348 2.49821 33 (A)--V 0.09456 2.37097 34 (A)--V 0.10843 1.59013 35 (A)--V 0.11624 1.92289 36 (A)--V 0.13006 1.23770 37 (A)--V 0.13542 1.29937 38 (A)--V 0.15925 1.16026 39 (A)--V 0.19141 1.44240 40 (A)--V 0.20188 1.56191 41 (A)--V 0.34316 2.14470 42 (A)--V 0.37609 2.23504 43 (A)--V 0.41552 2.25766 44 (A)--V 0.43275 2.20672 45 (A)--V 0.48298 1.94881 46 (A)--V 0.51664 1.87101 47 (A)--V 0.54488 2.03109 48 (A)--V 0.59642 2.35623 49 (A)--V 0.60389 2.35746 50 (A)--V 0.65947 2.47847 51 (A)--V 0.74335 2.49330 52 (A)--V 0.76945 2.72803 53 (A)--V 0.78989 2.47031 54 (A)--V 0.80453 2.57416 55 (A)--V 0.81311 2.35667 56 (A)--V 0.84321 2.58968 57 (A)--V 0.84964 2.82691 58 (A)--V 0.87755 2.57412 59 (A)--V 0.91789 2.89345 60 (A)--V 0.93244 2.88441 61 (A)--V 0.93515 2.83268 62 (A)--V 0.95174 2.60911 63 (A)--V 0.98432 2.94672 64 (A)--V 1.01869 3.29598 65 (A)--V 1.02541 3.37698 66 (A)--V 1.04372 3.33336 67 (A)--V 1.09047 2.73491 68 (A)--V 1.14261 2.94570 69 (A)--V 1.16346 3.81023 70 (A)--V 1.18728 4.34138 71 (A)--V 1.20810 3.50045 72 (A)--V 1.34074 2.50128 73 (A)--V 1.42303 2.66098 74 (A)--V 1.47230 2.68664 75 (A)--V 1.55755 2.78351 76 (A)--V 1.60016 2.79285 77 (A)--V 1.66603 2.84068 78 (A)--V 1.73286 2.86085 79 (A)--V 1.75010 2.97712 80 (A)--V 1.78047 2.94533 81 (A)--V 1.79391 2.86164 82 (A)--V 1.79873 2.86952 83 (A)--V 1.82931 3.05108 84 (A)--V 1.85410 3.01408 85 (A)--V 1.89691 3.14139 86 (A)--V 1.92031 3.31403 87 (A)--V 1.97103 3.35599 88 (A)--V 2.04354 3.40694 89 (A)--V 2.09132 3.47732 90 (A)--V 2.12655 3.47382 91 (A)--V 2.19012 3.81362 92 (A)--V 2.26481 3.67090 93 (A)--V 2.27865 3.80022 94 (A)--V 2.28754 3.69703 95 (A)--V 2.31670 3.73284 96 (A)--V 2.33903 4.03127 97 (A)--V 2.48498 4.40800 98 (A)--V 2.57957 4.27489 99 (A)--V 2.76622 4.90680 100 (A)--V 2.80958 5.12756 101 (A)--V 3.70936 10.29397 102 (A)--V 3.82625 10.49604 103 (A)--V 3.89967 11.45500 104 (A)--V 3.97757 11.71155 105 (A)--V 4.13677 10.46816 106 (A)--V 4.35974 10.36112 Total kinetic energy from orbitals= 6.993770603713D+02 Exact polarizability: 52.251 -0.535 43.011 -1.505 0.594 43.732 Approx polarizability: 64.823 -1.425 65.786 -2.634 2.279 74.412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002008 -0.000004114 0.000001836 2 1 0.000008317 0.000005826 -0.000000200 3 1 -0.000000321 0.000001540 -0.000006341 4 16 -0.000006927 -0.000000493 -0.000003332 5 8 0.000002840 0.000003149 -0.000012289 6 8 -0.000001732 -0.000006487 -0.000001569 7 8 0.000000136 0.000001088 -0.000002956 8 1 0.000001085 0.000000907 -0.000009066 9 6 0.000000673 0.000000587 0.000008202 10 1 -0.000000547 0.000001756 0.000011058 11 1 -0.000001351 -0.000005885 0.000006999 12 1 -0.000000163 0.000002126 0.000007658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012289 RMS 0.000004951 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) -0.000004( 13) 0.000002( 25) 2 H 0.000008( 2) 0.000006( 14) 0.000000( 26) 3 H 0.000000( 3) 0.000002( 15) -0.000006( 27) 4 S -0.000007( 4) 0.000000( 16) -0.000003( 28) 5 O 0.000003( 5) 0.000003( 17) -0.000012( 29) 6 O -0.000002( 6) -0.000006( 18) -0.000002( 30) 7 O 0.000000( 7) 0.000001( 19) -0.000003( 31) 8 H 0.000001( 8) 0.000001( 20) -0.000009( 32) 9 C 0.000001( 9) 0.000001( 21) 0.000008( 33) 10 H -0.000001( 10) 0.000002( 22) 0.000011( 34) 11 H -0.000001( 11) -0.000006( 23) 0.000007( 35) 12 H 0.000000( 12) 0.000002( 24) 0.000008( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000012289 RMS 0.000004951 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1864937695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 355.1864937695 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -703.621669538 A.U. after 10 cycles Convg = 0.6319D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13139 -19.20756 -19.15693 -19.15539 -10.24683 Alpha occ. eigenvalues -- -10.21391 -8.15612 -6.12219 -6.11981 -6.11849 Alpha occ. eigenvalues -- -1.14365 -1.03998 -1.01344 -0.82004 -0.70642 Alpha occ. eigenvalues -- -0.62398 -0.55116 -0.51198 -0.49867 -0.46818 Alpha occ. eigenvalues -- -0.44234 -0.43071 -0.41176 -0.39177 -0.37053 Alpha occ. eigenvalues -- -0.34575 -0.32319 -0.31962 -0.30369 Alpha virt. eigenvalues -- 0.03368 0.04841 0.08492 0.09406 0.10710 Alpha virt. eigenvalues -- 0.11482 0.12609 0.13047 0.15194 0.18762 Alpha virt. eigenvalues -- 0.19738 0.34599 0.37466 0.41562 0.43263 Alpha virt. eigenvalues -- 0.47994 0.51213 0.54130 0.59427 0.60114 Alpha virt. eigenvalues -- 0.65488 0.74504 0.77032 0.78959 0.80338 Alpha virt. eigenvalues -- 0.81190 0.83931 0.84824 0.87088 0.91930 Alpha virt. eigenvalues -- 0.92784 0.93275 0.95007 0.98463 1.01990 Alpha virt. eigenvalues -- 1.02625 1.04455 1.08847 1.14376 1.16471 Alpha virt. eigenvalues -- 1.18815 1.21002 1.33937 1.42225 1.46845 Alpha virt. eigenvalues -- 1.55630 1.59860 1.66678 1.73497 1.75192 Alpha virt. eigenvalues -- 1.78216 1.79478 1.79972 1.82957 1.85386 Alpha virt. eigenvalues -- 1.89375 1.91718 1.96769 2.04295 2.09214 Alpha virt. eigenvalues -- 2.12676 2.18735 2.26058 2.27747 2.28417 Alpha virt. eigenvalues -- 2.31317 2.34062 2.48732 2.57540 2.76724 Alpha virt. eigenvalues -- 2.81051 3.71181 3.82720 3.90052 3.97816 Alpha virt. eigenvalues -- 4.13249 4.35534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484781 0.341940 0.346308 0.201720 -0.044353 -0.059675 2 H 0.341940 0.521694 -0.027378 -0.009799 0.001697 0.001878 3 H 0.346308 -0.027378 0.512390 -0.009941 0.000604 -0.000681 4 S 0.201720 -0.009799 -0.009941 13.621221 0.150625 0.449212 5 O -0.044353 0.001697 0.000604 0.150625 8.394324 -0.043381 6 O -0.059675 0.001878 -0.000681 0.449212 -0.043381 8.178380 7 O -0.050622 -0.000245 0.001697 0.427998 -0.046647 -0.043192 8 H 0.002412 -0.000013 -0.000138 0.002883 0.233386 0.000174 9 C 0.329402 -0.029270 -0.029957 -0.021932 0.001813 -0.001896 10 H -0.027544 -0.003678 -0.003835 0.002271 -0.000029 -0.000009 11 H -0.036265 0.004487 -0.003442 -0.002270 0.000028 0.006480 12 H -0.036645 -0.003427 0.004484 -0.001129 0.000006 -0.000454 7 8 9 10 11 12 1 C -0.050622 0.002412 0.329402 -0.027544 -0.036265 -0.036645 2 H -0.000245 -0.000013 -0.029270 -0.003678 0.004487 -0.003427 3 H 0.001697 -0.000138 -0.029957 -0.003835 -0.003442 0.004484 4 S 0.427998 0.002883 -0.021932 0.002271 -0.002270 -0.001129 5 O -0.046647 0.233386 0.001813 -0.000029 0.000028 0.000006 6 O -0.043192 0.000174 -0.001896 -0.000009 0.006480 -0.000454 7 O 8.227791 0.006387 -0.003365 -0.000041 -0.000219 0.005056 8 H 0.006387 0.310023 -0.000085 0.000002 0.000001 -0.000001 9 C -0.003365 -0.000085 5.097923 0.372877 0.378949 0.378108 10 H -0.000041 0.000002 0.372877 0.551892 -0.026635 -0.027824 11 H -0.000219 0.000001 0.378949 -0.026635 0.515793 -0.026779 12 H 0.005056 -0.000001 0.378108 -0.027824 -0.026779 0.523608 Mulliken atomic charges: 1 1 C -0.451458 2 H 0.202112 3 H 0.209890 4 S 1.189140 5 O -0.648074 6 O -0.486838 7 O -0.524598 8 H 0.444969 9 C -0.472565 10 H 0.162554 11 H 0.189872 12 H 0.184996 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039457 2 H 0.000000 3 H 0.000000 4 S 1.189140 5 O -0.203104 6 O -0.486838 7 O -0.524598 8 H 0.000000 9 C 0.064856 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.045121 2 H -0.006633 3 H 0.002497 4 S 1.973657 5 O -0.803232 6 O -0.742793 7 O -0.764368 8 H 0.311115 9 C 0.042454 10 H -0.010404 11 H 0.024359 12 H 0.018469 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049257 2 H 0.000000 3 H 0.000000 4 S 1.973657 5 O -0.492118 6 O -0.742793 7 O -0.764368 8 H 0.000000 9 C 0.074879 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.3983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2216 Y= 3.0221 Z= 0.4505 Tot= 3.2906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2003 YY= -44.2459 ZZ= -47.1950 XY= -1.4965 XZ= -2.1407 YZ= 0.5093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0134 YY= -2.0322 ZZ= -4.9813 XY= -1.4965 XZ= -2.1407 YZ= 0.5093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.1793 YYY= 2.3646 ZZZ= -3.3709 XYY= -1.0907 XXY= 5.4061 XXZ= 5.2045 XZZ= 0.9699 YZZ= 4.4835 YYZ= 3.3852 XYZ= -3.1112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.9253 YYYY= -178.4586 ZZZZ= -166.1679 XXXY= -14.9268 XXXZ= -13.3952 YYYX= -4.1647 YYYZ= 1.5427 ZZZX= 1.1415 ZZZY= -0.0400 XXYY= -100.5644 XXZZ= -104.8978 YYZZ= -56.8363 XXYZ= 6.2334 YYXZ= -4.3719 ZZXY= -3.6863 N-N= 3.551864937695D+02 E-N=-2.370967925074D+03 KE= 6.993713692680D+02 Exact polarizability: 52.283 -0.477 43.056 -1.486 0.581 43.750 Approx polarizability: 64.874 -1.340 65.889 -2.608 2.258 74.454 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013694 0.000087645 -0.000038578 2 1 0.000035175 0.000001329 -0.000044339 3 1 0.000017278 0.000018863 0.000038327 4 16 -0.003916364 0.000190978 0.000060953 5 8 0.002091203 -0.000859204 0.000133250 6 8 0.001231970 0.000221581 0.000060443 7 8 0.001306456 0.000080710 -0.000221728 8 1 -0.000683821 0.000051725 0.000024909 9 6 -0.000029366 0.000239945 -0.000049266 10 1 0.000216987 0.000113981 0.000001342 11 1 -0.000144616 -0.000082154 -0.000003520 12 1 -0.000138595 -0.000065402 0.000038206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003916364 RMS 0.000824947 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1864937695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 355.1864937695 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -703.623859259 A.U. after 10 cycles Convg = 0.6166D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13206 -19.21258 -19.15877 -19.15672 -10.24151 Alpha occ. eigenvalues -- -10.20110 -8.15696 -6.12313 -6.12066 -6.11914 Alpha occ. eigenvalues -- -1.14627 -1.04417 -1.01517 -0.81360 -0.70118 Alpha occ. eigenvalues -- -0.62149 -0.55152 -0.51236 -0.49440 -0.46785 Alpha occ. eigenvalues -- -0.44336 -0.42295 -0.40165 -0.38206 -0.37369 Alpha occ. eigenvalues -- -0.34787 -0.32474 -0.31983 -0.30587 Alpha virt. eigenvalues -- 0.02870 0.05231 0.08119 0.09556 0.10967 Alpha virt. eigenvalues -- 0.11775 0.13365 0.14097 0.16677 0.19551 Alpha virt. eigenvalues -- 0.20640 0.34029 0.37752 0.41542 0.43279 Alpha virt. eigenvalues -- 0.48599 0.52097 0.54850 0.59862 0.60676 Alpha virt. eigenvalues -- 0.66405 0.74134 0.76857 0.79015 0.80572 Alpha virt. eigenvalues -- 0.81434 0.84651 0.85143 0.88442 0.91611 Alpha virt. eigenvalues -- 0.93482 0.93934 0.95421 0.98416 1.01755 Alpha virt. eigenvalues -- 1.02464 1.04286 1.09234 1.14165 1.16221 Alpha virt. eigenvalues -- 1.18641 1.20619 1.34205 1.42376 1.47612 Alpha virt. eigenvalues -- 1.55885 1.60172 1.66532 1.73072 1.74827 Alpha virt. eigenvalues -- 1.77877 1.79301 1.79773 1.82898 1.85424 Alpha virt. eigenvalues -- 1.90004 1.92352 1.97442 2.04414 2.09050 Alpha virt. eigenvalues -- 2.12633 2.19282 2.26896 2.27864 2.29193 Alpha virt. eigenvalues -- 2.32032 2.33766 2.48260 2.58378 2.76519 Alpha virt. eigenvalues -- 2.80865 3.70688 3.82529 3.89880 3.97698 Alpha virt. eigenvalues -- 4.14104 4.36416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.482339 0.341294 0.345887 0.208394 -0.044916 -0.060161 2 H 0.341294 0.521584 -0.027362 -0.010262 0.001781 0.001886 3 H 0.345887 -0.027362 0.511300 -0.010551 0.000659 -0.000701 4 S 0.208394 -0.010262 -0.010551 13.631627 0.141638 0.448803 5 O -0.044916 0.001781 0.000659 0.141638 8.408520 -0.042872 6 O -0.060161 0.001886 -0.000701 0.448803 -0.042872 8.180154 7 O -0.051406 -0.000299 0.001700 0.427509 -0.046264 -0.043122 8 H 0.002600 -0.000054 -0.000135 0.003606 0.230900 0.000207 9 C 0.328649 -0.028529 -0.029063 -0.022557 0.001746 -0.001754 10 H -0.026686 -0.003643 -0.003810 0.002292 -0.000029 -0.000010 11 H -0.036883 0.004451 -0.003493 -0.002574 0.000026 0.006171 12 H -0.037365 -0.003491 0.004452 -0.001355 0.000004 -0.000459 7 8 9 10 11 12 1 C -0.051406 0.002600 0.328649 -0.026686 -0.036883 -0.037365 2 H -0.000299 -0.000054 -0.028529 -0.003643 0.004451 -0.003491 3 H 0.001700 -0.000135 -0.029063 -0.003810 -0.003493 0.004452 4 S 0.427509 0.003606 -0.022557 0.002292 -0.002574 -0.001355 5 O -0.046264 0.230900 0.001746 -0.000029 0.000026 0.000004 6 O -0.043122 0.000207 -0.001754 -0.000010 0.006171 -0.000459 7 O 8.231537 0.006834 -0.003172 -0.000040 -0.000222 0.004834 8 H 0.006834 0.320992 -0.000088 0.000002 0.000001 0.000000 9 C -0.003172 -0.000088 5.094225 0.375858 0.379935 0.378901 10 H -0.000040 0.000002 0.375858 0.527060 -0.025030 -0.026230 11 H -0.000222 0.000001 0.379935 -0.025030 0.511229 -0.026678 12 H 0.004834 0.000000 0.378901 -0.026230 -0.026678 0.519926 Mulliken atomic charges: 1 1 C -0.451744 2 H 0.202644 3 H 0.211115 4 S 1.183431 5 O -0.651193 6 O -0.488143 7 O -0.527890 8 H 0.435136 9 C -0.474152 10 H 0.180266 11 H 0.193068 12 H 0.187462 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037984 2 H 0.000000 3 H 0.000000 4 S 1.183431 5 O -0.216057 6 O -0.488143 7 O -0.527890 8 H 0.000000 9 C 0.086644 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032834 2 H -0.006462 3 H 0.003352 4 S 1.973505 5 O -0.811787 6 O -0.745926 7 O -0.770172 8 H 0.298129 9 C 0.035167 10 H 0.007381 11 H 0.027998 12 H 0.021648 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035944 2 H 0.000000 3 H 0.000000 4 S 1.973505 5 O -0.513658 6 O -0.745926 7 O -0.770172 8 H 0.000000 9 C 0.092195 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.0576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7236 Y= 3.0170 Z= 0.4361 Tot= 3.5018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7047 YY= -44.2594 ZZ= -47.2189 XY= -1.3200 XZ= -2.1232 YZ= 0.5033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3563 YY= -2.1984 ZZ= -5.1579 XY= -1.3200 XZ= -2.1232 YZ= 0.5033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.0071 YYY= 2.3538 ZZZ= -3.4170 XYY= -0.4794 XXY= 5.4724 XXZ= 5.1445 XZZ= 1.3617 YZZ= 4.4986 YYZ= 3.3838 XYZ= -3.1261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -403.9670 YYYY= -178.5125 ZZZZ= -166.2671 XXXY= -13.1884 XXXZ= -13.2733 YYYX= -3.7671 YYYZ= 1.5293 ZZZX= 1.2508 ZZZY= -0.0479 XXYY= -100.2128 XXZZ= -104.7200 YYZZ= -56.8612 XXYZ= 6.1813 YYXZ= -4.4362 ZZXY= -3.7039 N-N= 3.551864937695D+02 E-N=-2.371048177584D+03 KE= 6.993828758534D+02 Exact polarizability: 52.233 -0.592 42.969 -1.525 0.606 43.715 Approx polarizability: 64.801 -1.510 65.688 -2.661 2.301 74.374 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018997 -0.000068361 0.000040028 2 1 -0.000047905 0.000009518 0.000035719 3 1 -0.000020773 -0.000030085 -0.000049926 4 16 0.003912718 -0.000214530 -0.000051543 5 8 -0.002108122 0.000857040 -0.000172320 6 8 -0.001222246 -0.000235346 -0.000066436 7 8 -0.001316440 -0.000090739 0.000227894 8 1 0.000657384 -0.000064520 -0.000024405 9 6 0.000017961 -0.000244678 0.000061960 10 1 -0.000187226 -0.000086090 0.000012525 11 1 0.000159204 0.000089812 0.000010113 12 1 0.000136449 0.000077980 -0.000023609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912718 RMS 0.000825459 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1864937695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 355.1864937695 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -703.620502886 A.U. after 10 cycles Convg = 0.6089D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13166 -19.21146 -19.15748 -19.15520 -10.24594 Alpha occ. eigenvalues -- -10.20756 -8.15647 -6.12261 -6.12012 -6.11877 Alpha occ. eigenvalues -- -1.14501 -1.04279 -1.01361 -0.81782 -0.70420 Alpha occ. eigenvalues -- -0.62386 -0.55196 -0.51263 -0.49716 -0.46835 Alpha occ. eigenvalues -- -0.44296 -0.42753 -0.40713 -0.38727 -0.37294 Alpha occ. eigenvalues -- -0.34668 -0.32325 -0.31949 -0.30420 Alpha virt. eigenvalues -- 0.03010 0.04989 0.08191 0.09387 0.10616 Alpha virt. eigenvalues -- 0.11499 0.12979 0.13535 0.15811 0.19132 Alpha virt. eigenvalues -- 0.20151 0.34450 0.37716 0.41532 0.43156 Alpha virt. eigenvalues -- 0.48245 0.51580 0.54272 0.59618 0.60372 Alpha virt. eigenvalues -- 0.65855 0.74188 0.76957 0.79092 0.80433 Alpha virt. eigenvalues -- 0.81313 0.84187 0.84850 0.87677 0.91621 Alpha virt. eigenvalues -- 0.93155 0.93415 0.95101 0.98385 1.01973 Alpha virt. eigenvalues -- 1.02677 1.04366 1.09029 1.14147 1.16380 Alpha virt. eigenvalues -- 1.18806 1.20844 1.34018 1.42278 1.47136 Alpha virt. eigenvalues -- 1.55728 1.59973 1.66613 1.73138 1.74956 Alpha virt. eigenvalues -- 1.78029 1.79465 1.79997 1.82948 1.85421 Alpha virt. eigenvalues -- 1.89675 1.91972 1.97011 2.04345 2.09184 Alpha virt. eigenvalues -- 2.12676 2.18911 2.26439 2.27876 2.28730 Alpha virt. eigenvalues -- 2.31556 2.33789 2.48337 2.57867 2.76706 Alpha virt. eigenvalues -- 2.81094 3.70812 3.82718 3.89981 3.97792 Alpha virt. eigenvalues -- 4.13600 4.35883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.487926 0.339811 0.345301 0.202681 -0.044489 -0.059697 2 H 0.339811 0.531629 -0.028389 -0.009999 0.001811 0.001912 3 H 0.345301 -0.028389 0.518019 -0.010352 0.000672 -0.000677 4 S 0.202681 -0.009999 -0.010352 13.629126 0.142739 0.450185 5 O -0.044489 0.001811 0.000672 0.142739 8.408506 -0.043037 6 O -0.059697 0.001912 -0.000677 0.450185 -0.043037 8.172014 7 O -0.050957 -0.000227 0.001714 0.427737 -0.046450 -0.043316 8 H 0.002535 -0.000030 -0.000142 0.003170 0.231926 0.000206 9 C 0.328889 -0.029170 -0.029536 -0.022494 0.001768 -0.001819 10 H -0.027578 -0.003735 -0.003901 0.002332 -0.000029 -0.000009 11 H -0.036328 0.004484 -0.003468 -0.002379 0.000027 0.006265 12 H -0.036939 -0.003478 0.004485 -0.001298 0.000005 -0.000461 7 8 9 10 11 12 1 C -0.050957 0.002535 0.328889 -0.027578 -0.036328 -0.036939 2 H -0.000227 -0.000030 -0.029170 -0.003735 0.004484 -0.003478 3 H 0.001714 -0.000142 -0.029536 -0.003901 -0.003468 0.004485 4 S 0.427737 0.003170 -0.022494 0.002332 -0.002379 -0.001298 5 O -0.046450 0.231926 0.001768 -0.000029 0.000027 0.000005 6 O -0.043316 0.000206 -0.001819 -0.000009 0.006265 -0.000461 7 O 8.227070 0.006806 -0.003275 -0.000040 -0.000222 0.004922 8 H 0.006806 0.316868 -0.000087 0.000002 0.000001 -0.000001 9 C -0.003275 -0.000087 5.095517 0.373410 0.380464 0.379226 10 H -0.000040 0.000002 0.373410 0.545926 -0.025701 -0.027187 11 H -0.000222 0.000001 0.380464 -0.025701 0.505106 -0.025854 12 H 0.004922 -0.000001 0.379226 -0.027187 -0.025854 0.516824 Mulliken atomic charges: 1 1 C -0.451155 2 H 0.195381 3 H 0.206272 4 S 1.188552 5 O -0.653450 6 O -0.481566 7 O -0.523762 8 H 0.438746 9 C -0.472893 10 H 0.166511 11 H 0.197607 12 H 0.189756 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049502 2 H 0.000000 3 H 0.000000 4 S 1.188552 5 O -0.214704 6 O -0.481566 7 O -0.523762 8 H 0.000000 9 C 0.080982 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.037649 2 H -0.012955 3 H -0.001261 4 S 1.973067 5 O -0.813102 6 O -0.734933 7 O -0.762839 8 H 0.302949 9 C 0.037847 10 H -0.005212 11 H 0.031073 12 H 0.023017 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.051866 2 H 0.000000 3 H 0.000000 4 S 1.973067 5 O -0.510154 6 O -0.734933 7 O -0.762839 8 H 0.000000 9 C 0.086724 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.2802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4751 Y= 2.8129 Z= 0.4405 Tot= 3.2066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0137 YY= -44.3030 ZZ= -47.1657 XY= -1.4907 XZ= -2.1333 YZ= 0.5364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1471 YY= -2.1422 ZZ= -5.0049 XY= -1.4907 XZ= -2.1333 YZ= 0.5364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0924 YYY= 1.7517 ZZZ= -3.3620 XYY= -0.8296 XXY= 4.8748 XXZ= 5.1902 XZZ= 1.1628 YZZ= 4.2524 YYZ= 3.3345 XYZ= -3.1235 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -409.3007 YYYY= -178.8160 ZZZZ= -166.0686 XXXY= -14.8683 XXXZ= -13.3258 YYYX= -4.1611 YYYZ= 1.6446 ZZZX= 1.2293 ZZZY= 0.0043 XXYY= -100.5986 XXZZ= -104.7162 YYZZ= -56.8158 XXYZ= 6.2646 YYXZ= -4.4353 ZZXY= -3.7730 N-N= 3.551864937695D+02 E-N=-2.370989942705D+03 KE= 6.993772548303D+02 Exact polarizability: 52.309 -0.490 43.066 -1.518 0.601 43.759 Approx polarizability: 64.888 -1.354 65.913 -2.661 2.333 74.537 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061583 0.000154187 -0.000013513 2 1 0.000004685 0.000056138 0.000111532 3 1 0.000020191 -0.000069297 -0.000104016 4 16 0.000227823 -0.003674439 -0.000039397 5 8 -0.000721663 0.001599505 -0.000027091 6 8 0.000143845 0.001507812 0.000538370 7 8 0.000109541 0.001170971 -0.000371636 8 1 0.000082536 -0.000594358 -0.000114845 9 6 -0.000032399 -0.000071769 0.000011323 10 1 0.000118339 -0.000006871 -0.000023508 11 1 0.000003465 0.000007965 0.000146272 12 1 -0.000017946 -0.000079845 -0.000113492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003674439 RMS 0.000768022 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1864937695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 355.1864937695 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -703.624992916 A.U. after 10 cycles Convg = 0.6033D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13178 -19.20868 -19.15823 -19.15691 -10.24241 Alpha occ. eigenvalues -- -10.20744 -8.15661 -6.12271 -6.12035 -6.11887 Alpha occ. eigenvalues -- -1.14491 -1.04136 -1.01499 -0.81573 -0.70326 Alpha occ. eigenvalues -- -0.62176 -0.55065 -0.51166 -0.49569 -0.46783 Alpha occ. eigenvalues -- -0.44243 -0.42635 -0.40633 -0.38644 -0.37163 Alpha occ. eigenvalues -- -0.34693 -0.32472 -0.31996 -0.30536 Alpha virt. eigenvalues -- 0.03261 0.05092 0.08506 0.09519 0.11050 Alpha virt. eigenvalues -- 0.11729 0.13039 0.13570 0.16049 0.19164 Alpha virt. eigenvalues -- 0.20226 0.34178 0.37504 0.41572 0.43394 Alpha virt. eigenvalues -- 0.48350 0.51748 0.54702 0.59664 0.60408 Alpha virt. eigenvalues -- 0.66039 0.74468 0.76933 0.78880 0.80465 Alpha virt. eigenvalues -- 0.81315 0.84462 0.85077 0.87832 0.91952 Alpha virt. eigenvalues -- 0.93246 0.93707 0.95253 0.98474 1.01758 Alpha virt. eigenvalues -- 1.02414 1.04379 1.09067 1.14370 1.16313 Alpha virt. eigenvalues -- 1.18650 1.20780 1.34130 1.42327 1.47323 Alpha virt. eigenvalues -- 1.55780 1.60057 1.66596 1.73431 1.75062 Alpha virt. eigenvalues -- 1.78061 1.79316 1.79748 1.82915 1.85400 Alpha virt. eigenvalues -- 1.89706 1.92090 1.97194 2.04363 2.09080 Alpha virt. eigenvalues -- 2.12634 2.19111 2.26521 2.27848 2.28781 Alpha virt. eigenvalues -- 2.31785 2.34018 2.48658 2.58047 2.76537 Alpha virt. eigenvalues -- 2.80822 3.71057 3.82532 3.89953 3.97722 Alpha virt. eigenvalues -- 4.13754 4.36064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478972 0.343295 0.346865 0.207572 -0.044782 -0.060143 2 H 0.343295 0.511841 -0.026359 -0.010062 0.001668 0.001853 3 H 0.346865 -0.026359 0.505728 -0.010146 0.000591 -0.000703 4 S 0.207572 -0.010062 -0.010146 13.623592 0.149553 0.447809 5 O -0.044782 0.001668 0.000591 0.149553 8.394285 -0.043218 6 O -0.060143 0.001853 -0.000703 0.447809 -0.043218 8.186553 7 O -0.051083 -0.000314 0.001683 0.427797 -0.046466 -0.043000 8 H 0.002474 -0.000036 -0.000131 0.003303 0.232442 0.000176 9 C 0.329367 -0.028624 -0.029474 -0.022008 0.001790 -0.001827 10 H -0.026660 -0.003588 -0.003746 0.002234 -0.000029 -0.000010 11 H -0.036818 0.004452 -0.003464 -0.002478 0.000027 0.006381 12 H -0.037065 -0.003437 0.004448 -0.001200 0.000005 -0.000452 7 8 9 10 11 12 1 C -0.051083 0.002474 0.329367 -0.026660 -0.036818 -0.037065 2 H -0.000314 -0.000036 -0.028624 -0.003588 0.004452 -0.003437 3 H 0.001683 -0.000131 -0.029474 -0.003746 -0.003464 0.004448 4 S 0.427797 0.003303 -0.022008 0.002234 -0.002478 -0.001200 5 O -0.046466 0.232442 0.001790 -0.000029 0.000027 0.000005 6 O -0.043000 0.000176 -0.001827 -0.000010 0.006381 -0.000452 7 O 8.232263 0.006413 -0.003259 -0.000040 -0.000218 0.004964 8 H 0.006413 0.314023 -0.000086 0.000002 0.000001 -0.000001 9 C -0.003259 -0.000086 5.096306 0.375485 0.378355 0.377779 10 H -0.000040 0.000002 0.375485 0.532793 -0.025949 -0.026853 11 H -0.000218 0.000001 0.378355 -0.025949 0.522031 -0.027613 12 H 0.004964 -0.000001 0.377779 -0.026853 -0.027613 0.526734 Mulliken atomic charges: 1 1 C -0.451994 2 H 0.209312 3 H 0.214709 4 S 1.184035 5 O -0.645868 6 O -0.493418 7 O -0.528741 8 H 0.441420 9 C -0.473802 10 H 0.176362 11 H 0.185295 12 H 0.182689 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027973 2 H 0.000000 3 H 0.000000 4 S 1.184035 5 O -0.204448 6 O -0.493418 7 O -0.528741 8 H 0.000000 9 C 0.070545 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040233 2 H -0.000217 3 H 0.007074 4 S 1.974121 5 O -0.801986 6 O -0.753799 7 O -0.771730 8 H 0.306409 9 C 0.039812 10 H 0.002251 11 H 0.021225 12 H 0.017072 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033376 2 H 0.000000 3 H 0.000000 4 S 1.974121 5 O -0.495576 6 O -0.753799 7 O -0.771730 8 H 0.000000 9 C 0.080360 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.1748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4700 Y= 3.2261 Z= 0.4462 Tot= 3.5732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8890 YY= -44.2030 ZZ= -47.2487 XY= -1.3258 XZ= -2.1309 YZ= 0.4761 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2245 YY= -2.0894 ZZ= -5.1351 XY= -1.3258 XZ= -2.1309 YZ= 0.4761 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0905 YYY= 2.9655 ZZZ= -3.4258 XYY= -0.7412 XXY= 6.0066 XXZ= 5.1597 XZZ= 1.1683 YZZ= 4.7296 YYZ= 3.4344 XYZ= -3.1146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.5488 YYYY= -178.1600 ZZZZ= -166.3682 XXXY= -13.2419 XXXZ= -13.3445 YYYX= -3.7717 YYYZ= 1.4261 ZZZX= 1.1629 ZZZY= -0.0924 XXYY= -100.1762 XXZZ= -104.9009 YYZZ= -56.8833 XXYZ= 6.1499 YYXZ= -4.3733 ZZXY= -3.6176 N-N= 3.551864937695D+02 E-N=-2.371026122873D+03 KE= 6.993769007533D+02 Exact polarizability: 52.193 -0.577 42.959 -1.493 0.586 43.706 Approx polarizability: 64.762 -1.495 65.667 -2.608 2.226 74.290 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046531 -0.000160335 0.000014706 2 1 -0.000016674 -0.000023879 -0.000115761 3 1 -0.000023869 0.000070131 0.000090743 4 16 -0.000227412 0.003661215 0.000050105 5 8 0.000708291 -0.001595501 0.000001387 6 8 -0.000131188 -0.001540402 -0.000548145 7 8 -0.000112576 -0.001185697 0.000375390 8 1 -0.000086593 0.000584827 0.000103919 9 6 0.000029984 0.000089212 0.000003275 10 1 -0.000118229 0.000031839 0.000038030 11 1 0.000010258 -0.000014838 -0.000140457 12 1 0.000014539 0.000083427 0.000126807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661215 RMS 0.000768133 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1864937695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 355.1864937695 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -703.622419571 A.U. after 10 cycles Convg = 0.3291D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13178 -19.20988 -19.15902 -19.15532 -10.24394 Alpha occ. eigenvalues -- -10.20771 -8.15660 -6.12272 -6.12031 -6.11888 Alpha occ. eigenvalues -- -1.14506 -1.04192 -1.01464 -0.81670 -0.70378 Alpha occ. eigenvalues -- -0.62273 -0.55136 -0.51244 -0.49607 -0.46770 Alpha occ. eigenvalues -- -0.44317 -0.42691 -0.40686 -0.38693 -0.37185 Alpha occ. eigenvalues -- -0.34718 -0.32437 -0.31959 -0.30492 Alpha virt. eigenvalues -- 0.03104 0.05036 0.08279 0.09452 0.10817 Alpha virt. eigenvalues -- 0.11678 0.13035 0.13463 0.15929 0.19154 Alpha virt. eigenvalues -- 0.20175 0.34328 0.37572 0.41674 0.43179 Alpha virt. eigenvalues -- 0.48286 0.51655 0.54518 0.59649 0.60363 Alpha virt. eigenvalues -- 0.65947 0.74345 0.76870 0.79089 0.80311 Alpha virt. eigenvalues -- 0.81356 0.84371 0.84914 0.87752 0.91793 Alpha virt. eigenvalues -- 0.93261 0.93557 0.95131 0.98404 1.01829 Alpha virt. eigenvalues -- 1.02568 1.04365 1.09059 1.14308 1.16318 Alpha virt. eigenvalues -- 1.18715 1.20806 1.34070 1.42318 1.47234 Alpha virt. eigenvalues -- 1.55748 1.60044 1.66561 1.73338 1.75029 Alpha virt. eigenvalues -- 1.78015 1.79338 1.79871 1.82929 1.85423 Alpha virt. eigenvalues -- 1.89683 1.92031 1.97112 2.04353 2.09034 Alpha virt. eigenvalues -- 2.12706 2.19018 2.26474 2.27844 2.28745 Alpha virt. eigenvalues -- 2.31673 2.33943 2.48529 2.57959 2.76547 Alpha virt. eigenvalues -- 2.80975 3.70980 3.82572 3.89970 3.97751 Alpha virt. eigenvalues -- 4.13676 4.35975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483055 0.340067 0.347955 0.205160 -0.044728 -0.059732 2 H 0.340067 0.528752 -0.027156 -0.009808 0.001759 0.001903 3 H 0.347955 -0.027156 0.501716 -0.010473 0.000600 -0.000740 4 S 0.205160 -0.009808 -0.010473 13.626284 0.146791 0.450690 5 O -0.044728 0.001759 0.000600 0.146791 8.397983 -0.043180 6 O -0.059732 0.001903 -0.000740 0.450690 -0.043180 8.171661 7 O -0.051166 -0.000226 0.001671 0.425409 -0.046434 -0.043124 8 H 0.002486 -0.000038 -0.000134 0.003421 0.231592 0.000204 9 C 0.329186 -0.029492 -0.028871 -0.022085 0.001781 -0.001813 10 H -0.027049 -0.003635 -0.003814 0.002274 -0.000029 -0.000009 11 H -0.036071 0.004460 -0.003419 -0.002285 0.000027 0.006265 12 H -0.037561 -0.003497 0.004467 -0.001397 0.000006 -0.000455 7 8 9 10 11 12 1 C -0.051166 0.002486 0.329186 -0.027049 -0.036071 -0.037561 2 H -0.000226 -0.000038 -0.029492 -0.003635 0.004460 -0.003497 3 H 0.001671 -0.000134 -0.028871 -0.003814 -0.003419 0.004467 4 S 0.425409 0.003421 -0.022085 0.002274 -0.002285 -0.001397 5 O -0.046434 0.231592 0.001781 -0.000029 0.000027 0.000006 6 O -0.043124 0.000204 -0.001813 -0.000009 0.006265 -0.000455 7 O 8.239670 0.006611 -0.003275 -0.000041 -0.000219 0.005005 8 H 0.006611 0.318190 -0.000087 0.000002 0.000001 -0.000001 9 C -0.003275 -0.000087 5.095953 0.374672 0.380188 0.377225 10 H -0.000041 0.000002 0.374672 0.538310 -0.025130 -0.027766 11 H -0.000219 0.000001 0.380188 -0.025130 0.505994 -0.026903 12 H 0.005005 -0.000001 0.377225 -0.027766 -0.026903 0.532378 Mulliken atomic charges: 1 1 C -0.451600 2 H 0.196912 3 H 0.218199 4 S 1.186020 5 O -0.646166 6 O -0.481670 7 O -0.533880 8 H 0.437755 9 C -0.473380 10 H 0.172215 11 H 0.197095 12 H 0.178500 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036489 2 H 0.000000 3 H 0.000000 4 S 1.186020 5 O -0.208411 6 O -0.481670 7 O -0.533880 8 H 0.000000 9 C 0.074430 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.039360 2 H -0.010729 3 H 0.009264 4 S 1.973477 5 O -0.802725 6 O -0.736187 7 O -0.778209 8 H 0.301755 9 C 0.039229 10 H -0.000948 11 H 0.030314 12 H 0.014121 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040826 2 H 0.000000 3 H 0.000000 4 S 1.973477 5 O -0.500970 6 O -0.736187 7 O -0.778209 8 H 0.000000 9 C 0.082716 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.2363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4798 Y= 3.0168 Z= 0.2333 Tot= 3.3683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9641 YY= -44.2209 ZZ= -47.2383 XY= -1.4071 XZ= -2.2033 YZ= 0.5259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1770 YY= -2.0798 ZZ= -5.0972 XY= -1.4071 XZ= -2.2033 YZ= 0.5259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0295 YYY= 2.2983 ZZZ= -3.9774 XYY= -0.7850 XXY= 5.4459 XXZ= 4.6857 XZZ= 1.1834 YZZ= 4.5323 YYZ= 3.1133 XYZ= -3.1375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.4890 YYYY= -178.4188 ZZZZ= -166.4455 XXXY= -14.0010 XXXZ= -14.0062 YYYX= -3.9978 YYYZ= 1.4927 ZZZX= 1.0785 ZZZY= 0.0887 XXYY= -100.3324 XXZZ= -104.9217 YYZZ= -56.7587 XXYZ= 6.2406 YYXZ= -4.5026 ZZXY= -3.6576 N-N= 3.551864937695D+02 E-N=-2.371005411352D+03 KE= 6.993776346492D+02 Exact polarizability: 52.270 -0.546 43.019 -1.488 0.620 43.724 Approx polarizability: 64.845 -1.447 65.835 -2.615 2.386 74.356 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003999 -0.000024882 0.000072792 2 1 -0.000017625 0.000121594 -0.000045890 3 1 0.000000132 -0.000098784 0.000019625 4 16 0.000106862 -0.000133995 -0.003605229 5 8 0.000216412 -0.000056154 0.000864707 6 8 0.000045648 0.000394682 0.001455597 7 8 -0.000269288 -0.000135539 0.001877237 8 1 -0.000068333 -0.000090586 -0.000470484 9 6 0.000008499 0.000017205 -0.000115051 10 1 -0.000014437 -0.000022125 -0.000166584 11 1 0.000051967 0.000120580 -0.000007542 12 1 -0.000055836 -0.000091997 0.000120821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605229 RMS 0.000746647 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 106 basis functions, 216 primitive gaussians, 106 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.1864937695 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 The nuclear repulsion energy is now 355.1864937695 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -703.623078804 A.U. after 10 cycles Convg = 0.3207D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 106 NOA= 29 NOB= 29 NVA= 77 NVB= 77 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 46.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13166 -19.21025 -19.15679 -19.15669 -10.24441 Alpha occ. eigenvalues -- -10.20730 -8.15648 -6.12260 -6.12016 -6.11876 Alpha occ. eigenvalues -- -1.14486 -1.04226 -1.01393 -0.81685 -0.70367 Alpha occ. eigenvalues -- -0.62289 -0.55126 -0.51185 -0.49672 -0.46848 Alpha occ. eigenvalues -- -0.44222 -0.42700 -0.40662 -0.38679 -0.37267 Alpha occ. eigenvalues -- -0.34652 -0.32399 -0.31948 -0.30462 Alpha virt. eigenvalues -- 0.03169 0.05051 0.08415 0.09454 0.10842 Alpha virt. eigenvalues -- 0.11574 0.12993 0.13620 0.15924 0.19139 Alpha virt. eigenvalues -- 0.20206 0.34300 0.37646 0.41431 0.43370 Alpha virt. eigenvalues -- 0.48310 0.51673 0.54457 0.59634 0.60415 Alpha virt. eigenvalues -- 0.65946 0.74320 0.76991 0.78899 0.80599 Alpha virt. eigenvalues -- 0.81274 0.84250 0.85034 0.87757 0.91780 Alpha virt. eigenvalues -- 0.93228 0.93476 0.95224 0.98457 1.01895 Alpha virt. eigenvalues -- 1.02516 1.04388 1.09036 1.14215 1.16376 Alpha virt. eigenvalues -- 1.18744 1.20815 1.34077 1.42285 1.47224 Alpha virt. eigenvalues -- 1.55761 1.59986 1.66648 1.73232 1.74990 Alpha virt. eigenvalues -- 1.78064 1.79434 1.79883 1.82943 1.85400 Alpha virt. eigenvalues -- 1.89698 1.92031 1.97093 2.04354 2.09228 Alpha virt. eigenvalues -- 2.12606 2.19005 2.26486 2.27887 2.28762 Alpha virt. eigenvalues -- 2.31665 2.33862 2.48467 2.57955 2.76681 Alpha virt. eigenvalues -- 2.80956 3.70890 3.82672 3.89966 3.97765 Alpha virt. eigenvalues -- 4.13677 4.35972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483723 0.343115 0.344102 0.205138 -0.044551 -0.060112 2 H 0.343115 0.514600 -0.027573 -0.010253 0.001720 0.001861 3 H 0.344102 -0.027573 0.522165 -0.010016 0.000664 -0.000640 4 S 0.205138 -0.010253 -0.010016 13.626379 0.145522 0.447327 5 O -0.044551 0.001720 0.000664 0.145522 8.404808 -0.043076 6 O -0.060112 0.001861 -0.000640 0.447327 -0.043076 8.186889 7 O -0.050868 -0.000316 0.001727 0.430086 -0.046481 -0.043189 8 H 0.002523 -0.000028 -0.000139 0.003050 0.232771 0.000178 9 C 0.329167 -0.028308 -0.030148 -0.022411 0.001778 -0.001834 10 H -0.027188 -0.003687 -0.003831 0.002291 -0.000029 -0.000010 11 H -0.037080 0.004476 -0.003514 -0.002574 0.000027 0.006381 12 H -0.036451 -0.003418 0.004466 -0.001104 0.000005 -0.000458 7 8 9 10 11 12 1 C -0.050868 0.002523 0.329167 -0.027188 -0.037080 -0.036451 2 H -0.000316 -0.000028 -0.028308 -0.003687 0.004476 -0.003418 3 H 0.001727 -0.000139 -0.030148 -0.003831 -0.003514 0.004466 4 S 0.430086 0.003050 -0.022411 0.002291 -0.002574 -0.001104 5 O -0.046481 0.232771 0.001778 -0.000029 0.000027 0.000005 6 O -0.043189 0.000178 -0.001834 -0.000010 0.006381 -0.000458 7 O 8.219691 0.006604 -0.003258 -0.000040 -0.000221 0.004882 8 H 0.006604 0.312716 -0.000086 0.000002 0.000001 -0.000001 9 C -0.003258 -0.000086 5.095805 0.374292 0.378656 0.379664 10 H -0.000040 0.000002 0.374292 0.540329 -0.026529 -0.026280 11 H -0.000221 0.000001 0.378656 -0.026529 0.521102 -0.026546 12 H 0.004882 -0.000001 0.379664 -0.026280 -0.026546 0.511340 Mulliken atomic charges: 1 1 C -0.451517 2 H 0.207811 3 H 0.202737 4 S 1.186565 5 O -0.653159 6 O -0.493318 7 O -0.518616 8 H 0.442407 9 C -0.473315 10 H 0.170682 11 H 0.185822 12 H 0.193901 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040969 2 H 0.000000 3 H 0.000000 4 S 1.186565 5 O -0.210752 6 O -0.493318 7 O -0.518616 8 H 0.000000 9 C 0.077089 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.038503 2 H -0.002401 3 H -0.003497 4 S 1.973733 5 O -0.812390 6 O -0.752553 7 O -0.756350 8 H 0.307592 9 C 0.038443 10 H -0.001997 11 H 0.021997 12 H 0.025925 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044400 2 H 0.000000 3 H 0.000000 4 S 1.973733 5 O -0.504798 6 O -0.752553 7 O -0.756350 8 H 0.000000 9 C 0.084368 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 650.2186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4654 Y= 3.0225 Z= 0.6534 Tot= 3.4219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9383 YY= -44.2847 ZZ= -47.1766 XY= -1.4090 XZ= -2.0611 YZ= 0.4871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1949 YY= -2.1515 ZZ= -5.0434 XY= -1.4090 XZ= -2.0611 YZ= 0.4871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.1509 YYY= 2.4197 ZZZ= -2.8104 XYY= -0.7852 XXY= 5.4361 XXZ= 5.6634 XZZ= 1.1469 YZZ= 4.4497 YYZ= 3.6563 XYZ= -3.0998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.3509 YYYY= -178.5542 ZZZZ= -165.9950 XXXY= -14.1057 XXXZ= -12.6669 YYYX= -3.9338 YYYZ= 1.5800 ZZZX= 1.3128 ZZZY= -0.1749 XXYY= -100.4408 XXZZ= -104.6975 YYZZ= -56.9409 XXYZ= 6.1753 YYXZ= -4.3058 ZZXY= -3.7328 N-N= 3.551864937695D+02 E-N=-2.371010624862D+03 KE= 6.993765008683D+02 Exact polarizability: 52.231 -0.522 43.005 -1.523 0.567 43.741 Approx polarizability: 64.803 -1.402 65.739 -2.654 2.173 74.473 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013698 0.000014983 -0.000059819 2 1 0.000006038 -0.000105231 0.000042841 3 1 -0.000003059 0.000095551 -0.000048732 4 16 -0.000105704 0.000122253 0.003608229 5 8 -0.000224373 0.000046732 -0.000897478 6 8 -0.000033085 -0.000407012 -0.001482200 7 8 0.000264474 0.000128062 -0.001843129 8 1 0.000062810 0.000078679 0.000463532 9 6 -0.000007400 0.000006972 0.000116685 10 1 0.000012788 0.000037476 0.000182102 11 1 -0.000039285 -0.000117016 0.000008147 12 1 0.000053100 0.000098553 -0.000090176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608229 RMS 0.000747002 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.2830924333D-04 Isotropic polarizability= 46.33 Bohr**3. 1 2 3 1 0.522523D+02 2 -0.534157D+00 0.430115D+02 3 -0.150573D+01 0.593470D+00 0.437319D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.7572067684D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 6.3397501135D-04 Max difference in off-diagonal hyperpolarizabilities= 4.7411505514D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.130650D+02 K= 2 block: 1 2 1 0.306347D+02 2 0.231404D+02 0.283386D+02 K= 3 block: 1 2 3 1 0.102350D+02 2 -0.652502D+01 0.392524D+01 3 0.911811D+01 0.139495D+02 -0.469810D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.1885 -0.0031 -0.0023 0.0014 2.8486 16.0439 Low frequencies --- 79.9718 155.2198 207.9272 Diagonal vibrational polarizability: 48.5295080 42.7749981 40.3503789 Diagonal vibrational hyperpolarizability: -123.3895001 34.1084225 150.6401587 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 -- 79.8631 155.2062 207.9258 Red. masses -- 2.6036 1.8077 2.0991 Frc consts -- 0.0098 0.0257 0.0535 IR Inten -- 1.1927 64.2468 34.3372 Raman Activ -- 0.1844 1.9811 0.7069 Depolar (P) -- 0.7378 0.7438 0.6359 Depolar (U) -- 0.8491 0.8531 0.7774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.15 -0.03 0.01 -0.04 -0.01 0.06 -0.02 2 1 0.08 -0.16 0.35 -0.06 0.04 -0.08 0.04 0.04 0.00 3 1 -0.11 0.28 0.26 -0.06 -0.04 -0.06 0.06 0.06 -0.02 4 16 0.00 0.01 0.05 0.00 -0.02 0.01 0.02 0.05 -0.01 5 8 0.03 0.00 -0.08 0.13 0.13 0.04 -0.07 -0.03 0.02 6 8 0.12 -0.02 0.06 -0.05 -0.06 0.03 0.09 0.02 0.01 7 8 -0.14 0.02 0.03 -0.03 -0.06 -0.01 0.12 0.03 0.00 8 1 -0.10 -0.07 -0.21 -0.47 -0.55 -0.59 -0.40 -0.52 -0.32 9 6 0.01 -0.03 -0.23 0.01 0.07 0.00 -0.15 -0.14 0.02 10 1 0.00 -0.01 -0.15 -0.02 0.11 -0.08 -0.04 -0.27 0.23 11 1 -0.08 0.17 -0.46 0.03 0.01 0.06 -0.18 -0.05 -0.07 12 1 0.12 -0.31 -0.35 0.06 0.15 0.03 -0.36 -0.27 -0.03 4 5 6 A A A Frequencies -- 222.4776 310.0883 354.3259 Red. masses -- 1.2284 2.9745 2.7742 Frc consts -- 0.0358 0.1685 0.2052 IR Inten -- 0.3513 0.9384 18.7120 Raman Activ -- 0.4967 1.3938 5.1610 Depolar (P) -- 0.7415 0.7492 0.5179 Depolar (U) -- 0.8516 0.8566 0.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.04 0.20 -0.14 0.08 -0.02 2 1 -0.05 -0.05 0.05 -0.08 -0.19 0.45 -0.17 0.07 -0.01 3 1 0.02 0.06 0.03 0.05 0.35 0.34 -0.18 0.08 -0.01 4 16 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.02 -0.03 0.01 5 8 0.02 0.01 -0.01 0.00 -0.04 -0.14 0.16 0.09 -0.04 6 8 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 0.07 -0.06 0.04 7 8 0.05 0.03 0.00 0.20 0.02 0.01 0.07 -0.09 0.00 8 1 0.04 0.05 0.00 -0.09 -0.01 -0.23 0.38 0.60 0.20 9 6 0.02 0.03 0.02 0.00 0.01 0.02 -0.23 0.02 -0.01 10 1 -0.02 0.18 0.59 0.01 -0.06 -0.34 -0.14 -0.11 0.00 11 1 0.35 0.36 -0.31 -0.25 -0.12 0.14 -0.33 0.00 0.00 12 1 -0.25 -0.39 -0.17 0.24 0.17 0.09 -0.31 0.02 -0.01 7 8 9 A A A Frequencies -- 414.7189 479.5357 511.9593 Red. masses -- 4.8759 9.3932 5.7110 Frc consts -- 0.4941 1.2726 0.8819 IR Inten -- 10.4748 27.8168 27.7125 Raman Activ -- 1.5448 5.8574 5.4754 Depolar (P) -- 0.7069 0.3891 0.7371 Depolar (U) -- 0.8283 0.5602 0.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.09 0.22 0.17 -0.03 0.13 0.27 -0.05 2 1 -0.15 -0.22 0.35 0.30 0.18 -0.03 0.08 0.26 -0.04 3 1 0.13 0.38 0.24 0.29 0.17 -0.03 0.06 0.22 -0.07 4 16 0.01 -0.02 -0.16 -0.03 0.17 -0.03 0.16 0.00 0.02 5 8 -0.02 0.08 0.26 -0.22 0.13 -0.10 0.12 -0.24 0.03 6 8 0.05 -0.25 0.04 -0.04 -0.20 0.35 -0.25 0.03 0.01 7 8 -0.06 0.19 -0.13 0.02 -0.40 -0.19 -0.21 -0.01 -0.04 8 1 0.18 -0.23 0.45 0.00 0.32 0.13 0.20 -0.29 0.10 9 6 -0.01 0.00 0.02 0.12 -0.03 0.01 -0.10 0.02 -0.01 10 1 0.01 -0.06 -0.15 0.23 -0.17 0.04 0.17 -0.35 0.08 11 1 -0.14 -0.06 0.08 0.01 -0.04 0.01 -0.36 0.00 0.00 12 1 0.07 0.09 0.06 0.01 -0.04 0.00 -0.37 -0.01 -0.02 10 11 12 A A A Frequencies -- 693.2273 792.2760 803.5816 Red. masses -- 5.1048 8.9400 1.2190 Frc consts -- 1.4454 3.3063 0.4638 IR Inten -- 28.8682 248.4492 15.2681 Raman Activ -- 18.2728 3.7358 0.4085 Depolar (P) -- 0.0381 0.3228 0.6000 Depolar (U) -- 0.0734 0.4880 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.28 -0.06 -0.07 -0.07 0.08 0.00 -0.03 -0.10 2 1 0.15 0.21 0.00 -0.29 0.15 -0.19 0.12 -0.41 0.33 3 1 0.16 0.27 -0.06 -0.19 -0.45 -0.08 -0.18 0.48 0.13 4 16 -0.11 -0.17 0.03 0.33 -0.11 0.05 0.03 0.00 0.02 5 8 -0.07 0.14 -0.02 -0.35 0.31 -0.11 -0.03 0.02 -0.01 6 8 0.05 -0.07 -0.16 -0.09 -0.04 -0.06 0.00 0.02 0.01 7 8 0.01 0.03 0.17 -0.08 0.01 0.03 -0.02 -0.01 0.02 8 1 -0.16 0.26 -0.09 -0.05 -0.13 0.17 -0.02 0.01 -0.01 9 6 0.07 0.01 0.00 -0.08 0.01 0.01 -0.01 -0.01 -0.03 10 1 0.39 -0.43 0.10 -0.14 0.07 -0.11 -0.02 0.05 0.16 11 1 -0.22 -0.03 0.02 -0.20 0.15 -0.14 0.30 -0.23 0.23 12 1 -0.24 -0.02 -0.01 0.14 -0.15 -0.06 -0.30 0.30 0.11 13 14 15 A A A Frequencies -- 991.3010 1080.6294 1086.1385 Red. masses -- 1.8630 1.3928 1.7833 Frc consts -- 1.0786 0.9583 1.2395 IR Inten -- 3.0083 5.6738 8.5294 Raman Activ -- 3.9497 5.7849 5.4502 Depolar (P) -- 0.7470 0.6183 0.3727 Depolar (U) -- 0.8552 0.7642 0.5430 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.05 0.01 0.05 -0.04 0.13 -0.10 0.17 0.04 2 1 0.46 -0.05 0.04 0.42 0.20 -0.09 0.35 0.32 -0.08 3 1 0.47 -0.05 0.01 -0.48 -0.35 0.01 -0.19 -0.03 -0.05 4 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 6 8 0.00 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.04 -0.03 7 8 -0.01 -0.01 0.03 0.02 0.02 -0.03 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.09 -0.16 0.08 -0.01 0.07 -0.01 9 6 -0.20 0.05 -0.01 -0.01 0.06 -0.08 0.02 -0.16 -0.01 10 1 -0.47 0.44 -0.11 0.14 -0.12 0.21 -0.31 0.34 0.04 11 1 0.10 0.12 -0.07 0.02 -0.15 0.15 0.55 -0.19 0.06 12 1 0.10 0.13 0.02 -0.42 0.24 0.01 0.28 0.08 0.10 16 17 18 A A A Frequencies -- 1123.2094 1191.2018 1275.7622 Red. masses -- 2.6481 2.0401 1.3009 Frc consts -- 1.9684 1.7056 1.2475 IR Inten -- 34.0102 185.8980 11.1892 Raman Activ -- 7.6677 4.7719 6.7160 Depolar (P) -- 0.2855 0.2172 0.7500 Depolar (U) -- 0.4442 0.3569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.00 0.04 -0.02 0.00 0.01 0.08 2 1 0.12 0.03 0.00 0.06 0.03 0.00 -0.55 0.12 -0.10 3 1 0.04 -0.03 0.00 0.11 0.09 -0.01 0.57 -0.14 -0.01 4 16 0.01 -0.10 0.05 -0.04 -0.09 0.01 0.00 -0.01 -0.03 5 8 -0.02 -0.02 0.06 0.01 0.06 -0.07 0.00 0.00 0.00 6 8 0.00 0.09 0.09 0.01 0.13 0.11 0.00 0.03 0.03 7 8 0.02 0.08 -0.23 0.03 0.02 -0.07 -0.01 -0.01 0.03 8 1 -0.50 0.69 -0.39 0.49 -0.71 0.38 -0.03 0.04 -0.02 9 6 -0.02 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.02 -0.12 10 1 -0.01 0.00 0.01 -0.05 0.03 -0.03 0.00 0.03 0.20 11 1 0.03 0.00 0.01 0.09 0.01 -0.02 0.22 -0.24 0.14 12 1 0.00 0.03 0.00 0.12 -0.03 0.01 -0.23 0.27 0.02 19 20 21 A A A Frequencies -- 1334.9668 1368.3180 1440.1713 Red. masses -- 1.3870 5.8985 1.2139 Frc consts -- 1.4564 6.5067 1.4834 IR Inten -- 0.9686 203.6903 3.1086 Raman Activ -- 0.9648 2.3767 3.1562 Depolar (P) -- 0.6895 0.7393 0.6811 Depolar (U) -- 0.8162 0.8501 0.8103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 2 1 0.66 0.06 0.00 -0.47 -0.05 0.00 0.05 0.04 -0.04 3 1 0.65 0.06 0.01 0.44 0.09 0.01 0.04 0.05 0.02 4 16 0.01 0.00 0.00 -0.04 0.08 0.27 0.00 -0.01 0.00 5 8 0.00 0.01 0.00 0.01 0.01 -0.05 0.00 0.00 0.00 6 8 -0.01 -0.01 -0.01 0.00 -0.19 -0.22 0.00 0.01 0.00 7 8 -0.01 0.00 0.01 0.04 0.05 -0.26 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.30 -0.38 0.23 0.01 -0.01 0.01 9 6 0.04 0.06 -0.01 0.00 -0.01 -0.05 0.12 -0.07 0.02 10 1 0.19 -0.16 0.04 -0.02 0.05 0.14 -0.29 0.48 -0.09 11 1 -0.10 -0.05 0.10 0.02 -0.10 0.05 -0.52 0.12 -0.21 12 1 -0.09 -0.09 -0.07 -0.03 0.11 0.01 -0.52 0.19 0.12 22 23 24 A A A Frequencies -- 1490.3681 1522.9165 1536.1041 Red. masses -- 1.0896 1.0375 1.0489 Frc consts -- 1.4260 1.4177 1.4582 IR Inten -- 3.7463 6.7186 8.3374 Raman Activ -- 13.0061 18.0687 10.8112 Depolar (P) -- 0.7477 0.7500 0.7328 Depolar (U) -- 0.8557 0.8571 0.8458 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.00 0.00 -0.02 0.02 0.02 0.00 2 1 -0.03 0.45 -0.54 0.04 -0.03 0.01 -0.05 -0.03 0.05 3 1 -0.06 0.62 0.31 -0.04 0.03 -0.01 -0.05 -0.05 -0.03 4 16 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 0.00 -0.01 -0.05 0.02 0.05 -0.01 10 1 -0.02 0.00 0.00 -0.01 0.13 0.68 -0.18 0.31 -0.06 11 1 0.02 -0.05 0.06 -0.48 -0.12 0.06 -0.13 -0.43 0.48 12 1 0.03 -0.07 -0.03 0.49 0.14 0.04 -0.10 -0.58 -0.28 25 26 27 A A A Frequencies -- 3072.2737 3097.2971 3143.1822 Red. masses -- 1.0347 1.0588 1.1036 Frc consts -- 5.7542 5.9843 6.4242 IR Inten -- 12.3329 3.5564 8.2118 Raman Activ -- 111.5769 81.1044 80.5202 Depolar (P) -- 0.0198 0.1451 0.6891 Depolar (U) -- 0.0388 0.2534 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.06 -0.02 0.00 -0.01 -0.03 2 1 0.00 0.01 0.01 0.05 -0.48 -0.47 -0.02 0.23 0.22 3 1 0.00 0.01 -0.02 0.02 -0.28 0.67 0.00 -0.06 0.14 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.02 -0.01 -0.01 -0.01 0.00 -0.04 -0.05 0.06 10 1 0.50 0.36 -0.06 0.09 0.07 -0.01 0.51 0.36 -0.05 11 1 0.01 -0.38 -0.36 0.00 0.02 0.02 -0.01 -0.01 0.01 12 1 -0.01 -0.23 0.52 0.00 0.01 -0.04 0.00 0.27 -0.63 28 29 30 A A A Frequencies -- 3146.8787 3164.7667 3699.4970 Red. masses -- 1.1054 1.1067 1.0660 Frc consts -- 6.4493 6.5308 8.5956 IR Inten -- 3.0364 8.0730 113.7877 Raman Activ -- 87.9626 5.8103 84.0396 Depolar (P) -- 0.7385 0.7433 0.2869 Depolar (U) -- 0.8496 0.8527 0.4459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.06 0.00 0.02 0.07 0.00 0.00 0.00 2 1 -0.03 0.28 0.26 0.04 -0.40 -0.37 0.00 0.00 0.00 3 1 0.01 -0.18 0.40 -0.02 0.20 -0.45 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 -0.04 0.00 0.04 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.02 -0.71 9 6 0.03 0.06 0.04 0.00 0.02 0.06 0.00 0.00 0.00 10 1 -0.36 -0.25 0.05 -0.05 -0.03 0.02 0.00 0.00 0.00 11 1 0.03 -0.49 -0.46 0.02 -0.38 -0.35 0.00 0.00 0.00 12 1 0.01 0.06 -0.11 0.00 0.18 -0.38 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 110.00377 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 403.63541 767.41911 779.07617 X 0.99998 -0.00240 -0.00554 Y 0.00222 0.99947 -0.03235 Z 0.00562 0.03234 0.99946 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21458 0.11286 0.11118 Rotational constants (GHZ): 4.47122 2.35170 2.31651 Zero-point vibrational energy 237998.1 (Joules/Mol) 56.88290 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.91 223.31 299.16 320.10 446.15 (Kelvin) 509.80 596.69 689.94 736.59 997.40 1139.91 1156.17 1426.26 1554.78 1562.71 1616.05 1713.87 1835.54 1920.72 1968.70 2072.08 2144.30 2191.13 2210.11 4420.31 4456.31 4522.33 4527.65 4553.39 5322.74 Zero-point correction= 0.090649 (Hartree/Particle) Thermal correction to Energy= 0.097934 Thermal correction to Enthalpy= 0.098879 Thermal correction to Gibbs Free Energy= 0.059239 Sum of electronic and zero-point Energies= -703.532022 Sum of electronic and thermal Energies= -703.524737 Sum of electronic and thermal Enthalpies= -703.523793 Sum of electronic and thermal Free Energies= -703.563433 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.455 24.948 83.429 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.002 Rotational 0.889 2.981 26.981 Vibrational 59.677 18.986 16.446 Vibration 1 0.600 1.963 3.894 Vibration 2 0.620 1.897 2.607 Vibration 3 0.641 1.829 2.062 Vibration 4 0.648 1.807 1.939 Vibration 5 0.699 1.654 1.362 Vibration 6 0.730 1.566 1.147 Vibration 7 0.778 1.438 0.910 Vibration 8 0.836 1.295 0.711 Vibration 9 0.867 1.223 0.629 Q Log10(Q) Ln(Q) Total Bot 0.565227D-27 -27.247777 -62.740326 Total V=0 0.280305D+15 14.447631 33.266899 Vib (Bot) 0.708776D-40 -40.149491 -92.447620 Vib (Bot) 1 0.257876D+01 0.411411 0.947309 Vib (Bot) 2 0.130445D+01 0.115429 0.265785 Vib (Bot) 3 0.956017D+00 -0.019534 -0.044979 Vib (Bot) 4 0.888168D+00 -0.051505 -0.118595 Vib (Bot) 5 0.609772D+00 -0.214832 -0.494670 Vib (Bot) 6 0.519238D+00 -0.284634 -0.655393 Vib (Bot) 7 0.425096D+00 -0.371513 -0.855439 Vib (Bot) 8 0.348907D+00 -0.457291 -1.052951 Vib (Bot) 9 0.317605D+00 -0.498113 -1.146948 Vib (V=0) 0.351493D+02 1.545917 3.559606 Vib (V=0) 1 0.312679D+01 0.495098 1.140006 Vib (V=0) 2 0.189700D+01 0.278067 0.640272 Vib (V=0) 3 0.157887D+01 0.198347 0.456712 Vib (V=0) 4 0.151924D+01 0.181625 0.418207 Vib (V=0) 5 0.128856D+01 0.110104 0.253523 Vib (V=0) 6 0.122084D+01 0.086658 0.199538 Vib (V=0) 7 0.115628D+01 0.063064 0.145210 Vib (V=0) 8 0.110970D+01 0.045206 0.104091 Vib (V=0) 9 0.109235D+01 0.038360 0.088327 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453489D+08 7.656566 17.629896 Rotational 0.175852D+06 5.245147 12.077398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002008 -0.000004114 0.000001836 2 1 0.000008317 0.000005826 -0.000000200 3 1 -0.000000321 0.000001540 -0.000006341 4 16 -0.000006927 -0.000000493 -0.000003332 5 8 0.000002840 0.000003149 -0.000012289 6 8 -0.000001732 -0.000006487 -0.000001569 7 8 0.000000136 0.000001088 -0.000002956 8 1 0.000001085 0.000000907 -0.000009066 9 6 0.000000673 0.000000587 0.000008202 10 1 -0.000000547 0.000001756 0.000011058 11 1 -0.000001351 -0.000005885 0.000006999 12 1 -0.000000163 0.000002126 0.000007658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012289 RMS 0.000004951 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) -0.000004( 13) 0.000002( 25) 2 H 0.000008( 2) 0.000006( 14) 0.000000( 26) 3 H 0.000000( 3) 0.000002( 15) -0.000006( 27) 4 S -0.000007( 4) 0.000000( 16) -0.000003( 28) 5 O 0.000003( 5) 0.000003( 17) -0.000012( 29) 6 O -0.000002( 6) -0.000006( 18) -0.000002( 30) 7 O 0.000000( 7) 0.000001( 19) -0.000003( 31) 8 H 0.000001( 8) 0.000001( 20) -0.000009( 32) 9 C 0.000001( 9) 0.000001( 21) 0.000008( 33) 10 H -0.000001( 10) 0.000002( 22) 0.000011( 34) 11 H -0.000001( 11) -0.000006( 23) 0.000007( 35) 12 H 0.000000( 12) 0.000002( 24) 0.000008( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000012289 RMS 0.000004951 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 --- 0.00079 0.00174 0.00257 0.00754 0.02033 Eigenvalues --- 0.02369 0.03495 0.03946 0.05035 0.05810 Eigenvalues --- 0.06886 0.07730 0.09692 0.11660 0.12704 Eigenvalues --- 0.14593 0.15718 0.19342 0.20877 0.30617 Eigenvalues --- 0.36823 0.55912 0.60553 0.73905 0.76573 Eigenvalues --- 0.83475 0.90463 0.96644 1.06215 1.59834 Angle between quadratic step and forces= 72.24 degrees. Linear search not attempted -- first point. TrRot= 0.000214 0.000025 -0.000101 0.202966 -0.000312 -0.202937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.24974 0.00000 0.00000 0.00082 0.00076 1.25050 Y1 -1.99112 0.00000 0.00000 -0.00010 -0.00010 -1.99122 Z1 1.07042 0.00000 0.00000 -0.00113 -0.00097 1.06945 X2 1.20542 0.00001 0.00000 0.00305 0.00236 1.20778 Y2 -1.75006 0.00001 0.00000 0.00049 0.00035 -1.74971 Z2 3.12147 0.00000 0.00000 -0.00115 -0.00099 3.12047 X3 3.21444 0.00000 0.00000 0.00016 0.00030 3.21473 Y3 -1.95139 0.00000 0.00000 -0.00081 -0.00072 -1.95211 Z3 0.43067 -0.00001 0.00000 -0.00321 -0.00246 0.42821 X4 -0.21378 -0.00001 0.00000 0.00032 0.00058 -0.21320 Y4 0.80502 0.00000 0.00000 0.00000 0.00004 0.80506 Z4 -0.23816 0.00000 0.00000 -0.00036 -0.00048 -0.23864 X5 1.77451 0.00000 0.00000 -0.00079 -0.00093 1.77358 Y5 2.94045 0.00000 0.00000 0.00009 0.00011 2.94057 Z5 0.87087 -0.00001 0.00000 0.00149 0.00212 0.87299 X6 0.00372 0.00000 0.00000 0.00136 0.00246 0.00618 Y6 0.73659 -0.00001 0.00000 0.00146 0.00167 0.73826 Z6 -2.98272 0.00000 0.00000 -0.00032 -0.00037 -2.98309 X7 -2.65296 0.00000 0.00000 -0.00032 -0.00044 -2.65340 Y7 1.28082 0.00000 0.00000 -0.00148 -0.00160 1.27922 Z7 0.98155 0.00000 0.00000 -0.00106 -0.00190 0.97965 X8 0.73725 0.00000 0.00000 -0.00157 -0.00198 0.73528 Y8 4.25598 0.00000 0.00000 -0.00008 -0.00013 4.25585 Z8 1.64312 -0.00001 0.00000 0.00074 0.00113 1.64425 X9 -0.13678 0.00000 0.00000 -0.00081 -0.00053 -0.13732 Y9 -4.37135 0.00000 0.00000 0.00007 0.00007 -4.37128 Z9 0.20584 0.00001 0.00000 0.00105 0.00064 0.20648 X10 0.78477 0.00000 0.00000 -0.00105 -0.00097 0.78380 Y10 -6.03196 0.00000 0.00000 0.00014 0.00012 -6.03184 Z10 1.02444 0.00001 0.00000 0.00147 0.00123 1.02567 X11 -0.09348 0.00000 0.00000 -0.00223 -0.00132 -0.09480 Y11 -4.54400 -0.00001 0.00000 -0.00122 -0.00108 -4.54508 Z11 -1.85253 0.00001 0.00000 0.00113 0.00072 -1.85182 X12 -2.10782 0.00000 0.00000 -0.00038 -0.00030 -2.10812 Y12 -4.34691 0.00000 0.00000 0.00136 0.00127 -4.34564 Z12 0.82826 0.00001 0.00000 0.00235 0.00133 0.82959 Item Value Threshold Converged? 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LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 29 minutes 13.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 20:06:45 2010.