Entering Gaussian System, Link 0=g03 Input=a0010.gjf Output=a0010.log Initial command: l1.exe .\gxx.inp a0010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3040. 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 14-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; -------------------------- Ethyl acetate (CH3COOC2H5) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.01341 0.00135 0.27172 O -1.03108 0.00219 1.48316 O 0.12378 0.00021 -0.4613 C 1.35858 -0.00062 0.29097 H 1.37884 0.88259 0.93778 H 1.37708 -0.88314 0.93878 C 2.50095 -0.00232 -0.70755 H 2.46085 -0.89008 -1.34693 H 2.46272 0.8849 -1.34781 H 3.45905 -0.00306 -0.17627 C -2.23044 0.00021 -0.62514 H -2.21563 0.87521 -1.28324 H -2.22619 -0.88866 -1.26474 H -3.1324 0.01136 -0.01241 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 -1.013415 0.001355 0.271720 2 8 0 -1.031079 0.002185 1.483156 3 8 0 0.123782 0.000207 -0.461302 4 6 0 1.358576 -0.000621 0.290973 5 1 0 1.378845 0.882593 0.937782 6 1 0 1.377083 -0.883144 0.938780 7 6 0 2.500952 -0.002315 -0.707548 8 1 0 2.460846 -0.890079 -1.346931 9 1 0 2.462720 0.884896 -1.347813 10 1 0 3.459047 -0.003063 -0.176272 11 6 0 -2.230439 0.000208 -0.625144 12 1 0 -2.215631 0.875206 -1.283236 13 1 0 -2.226186 -0.888661 -1.264738 14 1 0 -3.132402 0.011356 -0.012413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211564 0.000000 3 O 1.352974 2.261553 0.000000 4 C 2.372069 2.670535 1.445903 0.000000 5 H 2.634981 2.623029 2.076348 1.094915 0.000000 6 H 2.634726 2.622860 2.076367 1.094917 1.765738 7 C 3.648254 4.156254 2.389892 1.517258 2.179288 8 H 3.935121 4.582474 2.653077 2.165379 3.087557 9 H 3.935358 4.582596 2.653150 2.165385 2.529571 10 H 4.494844 4.786957 3.347423 2.151813 2.520464 11 C 1.511792 2.425571 2.359915 3.704092 4.030914 12 H 2.151007 3.133409 2.629459 4.002520 4.225308 13 H 2.150266 3.126149 2.637791 4.007414 4.580903 14 H 2.137976 2.579219 3.286999 4.501230 4.691830 6 7 8 9 10 6 H 0.000000 7 C 2.179298 0.000000 8 H 2.529638 1.094781 0.000000 9 H 3.087568 1.094780 1.774977 0.000000 10 H 2.520408 1.095536 1.775851 1.775850 0.000000 11 C 4.029935 4.732109 4.829259 4.830182 5.707166 12 H 4.575668 4.831937 4.998973 4.678807 5.847965 13 H 4.223632 4.841684 4.687753 5.013805 5.855844 14 H 4.694715 5.676097 5.820477 5.818226 6.593501 11 12 13 14 11 C 0.000000 12 H 1.094955 0.000000 13 H 1.095074 1.763995 0.000000 14 H 1.090459 1.789329 1.788736 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.038848 0.147094 -0.000512 2 8 0 -1.202975 1.347490 0.000081 3 8 0 0.178693 -0.442933 -0.000810 4 6 0 1.313383 0.453232 0.000257 5 1 0 1.254656 1.098708 -0.882211 6 1 0 1.253943 1.097550 0.883525 7 6 0 2.568194 -0.399717 0.000193 8 1 0 2.606334 -1.040228 0.887231 9 1 0 2.607137 -1.038930 -0.887745 10 1 0 3.454960 0.243591 0.001065 11 6 0 -2.138402 -0.890449 0.000218 12 1 0 -2.044643 -1.540954 -0.875555 13 1 0 -2.056202 -1.525803 0.888337 14 1 0 -3.107889 -0.391354 -0.009747 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3735058 2.0784541 1.7186695 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.963138771582 0.277967827239 -0.000967976772 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.963138771582 0.277967827239 -0.000967976772 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.963138771582 0.277967827239 -0.000967976772 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.963138771582 0.277967827239 -0.000967976772 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -2.273293558000 2.546387461343 0.000152648117 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 O2 Shell 6 SP 3 bf 17 - 20 -2.273293558000 2.546387461343 0.000152648117 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 O2 Shell 7 SP 1 bf 21 - 24 -2.273293558000 2.546387461343 0.000152648117 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -2.273293558000 2.546387461343 0.000152648117 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 0.337680920081 -0.837021965718 -0.001530483781 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 10 SP 3 bf 32 - 35 0.337680920081 -0.837021965718 -0.001530483781 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 11 SP 1 bf 36 - 39 0.337680920081 -0.837021965718 -0.001530483781 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 0.337680920081 -0.837021965718 -0.001530483781 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.481934253672 0.856484539195 0.000485321338 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 C4 Shell 14 SP 3 bf 47 - 50 2.481934253672 0.856484539195 0.000485321338 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 C4 Shell 15 SP 1 bf 51 - 54 2.481934253672 0.856484539195 0.000485321338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.481934253672 0.856484539195 0.000485321338 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.370955668150 2.076257125329 -1.667138106023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.370955668150 2.076257125329 -1.667138106023 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.369609681071 2.074069120052 1.669621209943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.369609681071 2.074069120052 1.669621209943 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.853182613241 -0.755355563444 0.000364942748 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 C7 Shell 22 SP 3 bf 66 - 69 4.853182613241 -0.755355563444 0.000364942748 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 C7 Shell 23 SP 1 bf 70 - 73 4.853182613241 -0.755355563444 0.000364942748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.853182613241 -0.755355563444 0.000364942748 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.925257615536 -1.965745191026 1.676623873637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.925257615536 -1.965745191026 1.676623873637 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.926774903437 -1.963292800597 -1.677594380120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.926774903437 -1.963292800597 -1.677594380120 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 6.528927804072 0.460319816358 0.002012053881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 6.528927804072 0.460319816358 0.002012053881 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -4.040993478479 -1.682705156098 0.000411665588 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 C11 Shell 32 SP 3 bf 87 - 90 -4.040993478479 -1.682705156098 0.000411665588 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 C11 Shell 33 SP 1 bf 91 - 94 -4.040993478479 -1.682705156098 0.000411665588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -4.040993478479 -1.682705156098 0.000411665588 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.863815262261 -2.911981002412 -1.654559420617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.863815262261 -2.911981002412 -1.654559420617 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.885658029055 -2.883349873964 1.678713145495 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.885658029055 -2.883349873964 1.678713145495 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.873058978714 -0.739551040087 -0.018419408295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.873058978714 -0.739551040087 -0.018419408295 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, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8522500284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) 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) (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) = -307.707439479 A.U. after 14 cycles Convg = 0.3613D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 231 with in-core refinement. Isotropic polarizability for W= 0.000000 48.23 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) 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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18540 -19.13056 -10.31210 -10.24183 -10.19414 Alpha occ. eigenvalues -- -10.18613 -1.09497 -1.00796 -0.78283 -0.73581 Alpha occ. eigenvalues -- -0.63683 -0.56479 -0.49204 -0.48657 -0.46157 Alpha occ. eigenvalues -- -0.44307 -0.41420 -0.39889 -0.38913 -0.38370 Alpha occ. eigenvalues -- -0.35273 -0.34762 -0.29640 -0.26661 Alpha virt. eigenvalues -- 0.01657 0.10014 0.11261 0.13192 0.14721 Alpha virt. eigenvalues -- 0.14927 0.16595 0.17351 0.18119 0.19732 Alpha virt. eigenvalues -- 0.22026 0.24406 0.29983 0.35562 0.51965 Alpha virt. eigenvalues -- 0.52635 0.53055 0.54120 0.54463 0.58807 Alpha virt. eigenvalues -- 0.60321 0.60887 0.64941 0.67374 0.72025 Alpha virt. eigenvalues -- 0.73700 0.81028 0.84279 0.85751 0.86051 Alpha virt. eigenvalues -- 0.88018 0.90345 0.90571 0.91087 0.93782 Alpha virt. eigenvalues -- 0.95517 0.99622 0.99802 1.09688 1.11354 Alpha virt. eigenvalues -- 1.16643 1.22492 1.37465 1.37697 1.38694 Alpha virt. eigenvalues -- 1.47038 1.49816 1.52601 1.67915 1.68828 Alpha virt. eigenvalues -- 1.74325 1.80015 1.80467 1.84649 1.89126 Alpha virt. eigenvalues -- 1.90468 1.96707 1.97209 2.01700 2.09035 Alpha virt. eigenvalues -- 2.13741 2.15575 2.17193 2.23467 2.32304 Alpha virt. eigenvalues -- 2.33247 2.33493 2.39018 2.47255 2.61496 Alpha virt. eigenvalues -- 2.62834 2.67961 2.74574 2.95094 3.01130 Alpha virt. eigenvalues -- 3.13307 3.97766 4.07122 4.15324 4.18983 Alpha virt. eigenvalues -- 4.39720 4.47214 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18540 -19.13056 -10.31210 -10.24183 -10.19414 1 1 C 1S 0.00001 -0.00001 0.99294 0.00001 -0.00115 2 2S 0.00034 0.00041 0.04825 -0.00020 -0.00032 3 2PX 0.00034 0.00002 0.00088 -0.00011 0.00013 4 2PY -0.00017 -0.00009 0.00033 -0.00009 0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00140 -0.00294 -0.00701 0.00004 0.00440 7 3PX -0.00169 0.00048 0.00249 0.00168 -0.00323 8 3PY 0.00107 -0.00401 0.00408 0.00124 -0.00191 9 3PZ 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0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S -0.00003 0.00000 0.00000 0.00000 0.00000 92 3PX -0.00012 0.00001 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00122 77 4XY 0.00000 0.00124 78 4XZ 0.00000 0.00000 0.00018 79 4YZ 0.00000 0.00000 0.00000 0.00160 80 8 H 1S 0.00279 0.00000 0.00002 0.00364 0.21100 81 2S 0.00267 0.00000 0.00001 0.00079 0.10373 82 9 H 1S 0.00280 0.00000 0.00002 0.00363 -0.00042 83 2S 0.00268 0.00000 0.00001 0.00079 -0.00622 84 10 H 1S -0.00085 0.00377 0.00000 0.00000 -0.00040 85 2S -0.00234 0.00077 0.00000 0.00000 -0.00609 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.13452 82 9 H 1S -0.00622 0.21100 83 2S -0.01788 0.10373 0.13451 84 10 H 1S -0.00577 -0.00040 -0.00577 0.21123 85 2S -0.01506 -0.00609 -0.01506 0.10671 0.13954 86 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 3S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 C 1S 2.05089 87 2S -0.01160 0.30064 88 2PX 0.00000 0.00000 0.39961 89 2PY 0.00000 0.00000 0.00000 0.40391 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.40753 91 3S -0.03515 0.24138 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.10688 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.11254 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.11272 95 4XX -0.00140 -0.00145 0.00000 0.00000 0.00000 96 4YY -0.00141 -0.00141 0.00000 0.00000 0.00000 97 4ZZ -0.00152 0.00073 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00171 0.02777 0.00077 0.03425 0.06227 102 2S -0.00054 0.01043 0.00036 0.02043 0.03627 103 13 H 1S -0.00170 0.02775 0.00060 0.03265 0.06399 104 2S -0.00055 0.01047 0.00028 0.01945 0.03729 105 14 H 1S -0.00179 0.02897 0.07799 0.02118 0.00001 106 2S -0.00049 0.00988 0.04672 0.01011 0.00000 91 92 93 94 95 91 3S 0.35023 92 3PX 0.00000 0.09326 93 3PY 0.00000 0.00000 0.10089 94 3PZ 0.00000 0.00000 0.00000 0.09841 95 4XX -0.00020 0.00000 0.00000 0.00000 0.00124 96 4YY -0.00154 0.00000 0.00000 0.00000 -0.00001 97 4ZZ 0.00058 0.00000 0.00000 0.00000 -0.00024 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.03208 0.00042 0.02309 0.04252 -0.00088 102 2S 0.00091 0.00032 0.02224 0.03775 -0.00206 103 13 H 1S 0.03205 0.00032 0.02203 0.04374 -0.00088 104 2S 0.00110 0.00025 0.02125 0.03895 -0.00207 105 14 H 1S 0.03742 0.05150 0.01301 0.00001 0.00397 106 2S 0.00197 0.04727 0.00853 0.00000 0.00343 96 97 98 99 100 96 4YY 0.00039 97 4ZZ 0.00008 0.00112 98 4XY 0.00000 0.00000 0.00120 99 4XZ 0.00000 0.00000 0.00000 0.00018 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 101 12 H 1S 0.00020 0.00262 0.00006 0.00011 0.00335 102 2S 0.00044 0.00237 0.00001 0.00002 0.00068 103 13 H 1S 0.00011 0.00281 0.00005 0.00009 0.00328 104 2S 0.00032 0.00252 0.00001 0.00002 0.00066 105 14 H 1S -0.00048 -0.00080 0.00272 0.00000 0.00000 106 2S -0.00066 -0.00189 0.00051 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.20938 102 2S 0.09825 0.12144 103 13 H 1S -0.00034 -0.00528 0.20935 104 2S -0.00529 -0.01379 0.09822 0.12114 105 14 H 1S -0.00040 -0.00560 -0.00040 -0.00560 0.21022 106 2S -0.00504 -0.01147 -0.00502 -0.01144 0.09595 106 106 2S 0.11885 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.73247 3 2PX 0.67160 4 2PY 0.75329 5 2PZ 0.50177 6 3S 0.28722 7 3PX 0.08242 8 3PY 0.02542 9 3PZ 0.27622 10 4XX 0.00393 11 4YY 0.01674 12 4ZZ -0.02928 13 4XY 0.05155 14 4XZ 0.01143 15 4YZ 0.02161 16 2 O 1S 1.99251 17 2S 0.90447 18 2PX 1.10947 19 2PY 0.92512 20 2PZ 0.84291 21 3S 1.03596 22 3PX 0.67260 23 3PY 0.42495 24 3PZ 0.56625 25 4XX -0.01380 26 4YY 0.00019 27 4ZZ -0.00959 28 4XY 0.00731 29 4XZ 0.00030 30 4YZ 0.01046 31 3 O 1S 1.99234 32 2S 0.89900 33 2PX 0.83496 34 2PY 1.01312 35 2PZ 1.07222 36 3S 0.99046 37 3PX 0.37124 38 3PY 0.58497 39 3PZ 0.68114 40 4XX 0.01467 41 4YY -0.00755 42 4ZZ -0.01414 43 4XY 0.01145 44 4XZ 0.00410 45 4YZ 0.00362 46 4 C 1S 1.99197 47 2S 0.69553 48 2PX 0.60589 49 2PY 0.67739 50 2PZ 0.76276 51 3S 0.53279 52 3PX 0.17086 53 3PY 0.21910 54 3PZ 0.32838 55 4XX -0.00039 56 4YY -0.00095 57 4ZZ 0.00672 58 4XY 0.01787 59 4XZ 0.00628 60 4YZ 0.01733 61 5 H 1S 0.53304 62 2S 0.30820 63 6 H 1S 0.53304 64 2S 0.30823 65 7 C 1S 1.99185 66 2S 0.67823 67 2PX 0.70191 68 2PY 0.71092 69 2PZ 0.72420 70 3S 0.63485 71 3PX 0.29343 72 3PY 0.32810 73 3PZ 0.36926 74 4XX -0.00011 75 4YY -0.00135 76 4ZZ 0.00579 77 4XY 0.00979 78 4XZ 0.00166 79 4YZ 0.01172 80 8 H 1S 0.52501 81 2S 0.31422 82 9 H 1S 0.52501 83 2S 0.31421 84 10 H 1S 0.52477 85 2S 0.32293 86 11 C 1S 1.99187 87 2S 0.67935 88 2PX 0.71163 89 2PY 0.71809 90 2PZ 0.72447 91 3S 0.64726 92 3PX 0.31919 93 3PY 0.33318 94 3PZ 0.37078 95 4XX 0.00214 96 4YY -0.00174 97 4ZZ 0.00605 98 4XY 0.00948 99 4XZ 0.00126 100 4YZ 0.01000 101 12 H 1S 0.51993 102 2S 0.29982 103 13 H 1S 0.51983 104 2S 0.29969 105 14 H 1S 0.52282 106 2S 0.29534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292503 0.571289 0.250042 -0.013664 -0.004355 -0.004340 2 O 0.571289 8.026207 -0.079507 0.002430 0.006244 0.006269 3 O 0.250042 -0.079507 8.287344 0.195814 -0.034959 -0.034996 4 C -0.013664 0.002430 0.195814 4.810348 0.375339 0.375314 5 H -0.004355 0.006244 -0.034959 0.375339 0.585183 -0.046133 6 H -0.004340 0.006269 -0.034996 0.375314 -0.046133 0.585231 7 C 0.005312 0.001017 -0.044682 0.368667 -0.039422 -0.039414 8 H -0.000075 -0.000011 0.001025 -0.029320 0.005020 -0.005714 9 H -0.000072 -0.000011 0.001023 -0.029322 -0.005715 0.005020 10 H -0.000044 0.000016 0.002861 -0.030146 -0.000130 -0.000132 11 C 0.367285 -0.070809 -0.101430 0.006511 0.000178 0.000176 12 H -0.020791 0.001175 0.002862 -0.000120 -0.000019 0.000003 13 H -0.020771 0.001107 0.002729 -0.000121 0.000002 -0.000018 14 H -0.023928 0.003700 0.003472 -0.000195 0.000011 0.000010 7 8 9 10 11 12 1 C 0.005312 -0.000075 -0.000072 -0.000044 0.367285 -0.020791 2 O 0.001017 -0.000011 -0.000011 0.000016 -0.070809 0.001175 3 O -0.044682 0.001025 0.001023 0.002861 -0.101430 0.002862 4 C 0.368667 -0.029320 -0.029322 -0.030146 0.006511 -0.000120 5 H -0.039422 0.005020 -0.005715 -0.000130 0.000178 -0.000019 6 H -0.039414 -0.005714 0.005020 -0.000132 0.000176 0.000003 7 C 5.096470 0.373383 0.373390 0.365715 -0.000162 -0.000020 8 H 0.373383 0.552989 -0.030744 -0.027311 -0.000015 0.000003 9 H 0.373390 -0.030744 0.552977 -0.027311 -0.000016 0.000002 10 H 0.365715 -0.027311 -0.027311 0.564179 0.000006 0.000000 11 C -0.000162 -0.000015 -0.000016 0.000006 5.248824 0.356543 12 H -0.000020 0.000003 0.000002 0.000000 0.356543 0.527316 13 H -0.000019 0.000002 0.000003 0.000000 0.356830 -0.024696 14 H 0.000002 0.000000 0.000000 0.000000 0.359095 -0.022512 13 14 1 C -0.020771 -0.023928 2 O 0.001107 0.003700 3 O 0.002729 0.003472 4 C -0.000121 -0.000195 5 H 0.000002 0.000011 6 H -0.000018 0.000010 7 C -0.000019 0.000002 8 H 0.000002 0.000000 9 H 0.000003 0.000000 10 H 0.000000 0.000000 11 C 0.356830 0.359095 12 H -0.024696 -0.022512 13 H 0.526927 -0.022457 14 H -0.022457 0.520960 Mulliken atomic charges: 1 1 C 0.601608 2 O -0.469115 3 O -0.451599 4 C -0.031535 5 H 0.158754 6 H 0.158724 7 C -0.460236 8 H 0.160767 9 H 0.160776 10 H 0.152297 11 C -0.523017 12 H 0.180254 13 H 0.180481 14 H 0.181841 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.601608 2 O -0.469115 3 O -0.451599 4 C 0.285943 5 H 0.000000 6 H 0.000000 7 C 0.013605 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.019559 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.140165 2 O -0.691878 3 O -0.896443 4 C 0.552836 5 H -0.050830 6 H -0.050826 7 C 0.052082 8 H -0.009397 9 H -0.009390 10 H -0.016123 11 C -0.071695 12 H 0.019745 13 H 0.019613 14 H 0.012142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.140165 2 O -0.691878 3 O -0.896443 4 C 0.451179 5 H 0.000000 6 H 0.000000 7 C 0.017172 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.020195 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 721.9177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0139 Y= -1.6798 Z= 0.0030 Tot= 1.9621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6395 YY= -39.7752 ZZ= -35.1603 XY= 4.7954 XZ= -0.0035 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2188 YY= -3.9169 ZZ= 0.6980 XY= 4.7954 XZ= -0.0035 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3370 YYY= -2.9250 ZZZ= 0.0213 XYY= 3.1850 XXY= -3.4531 XXZ= -0.0006 XZZ= -1.4149 YZZ= 0.2620 YYZ= -0.0082 XYZ= 0.0150 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.3500 YYYY= -183.2725 ZZZZ= -51.3441 XXXY= 5.6145 XXXZ= 0.0469 YYYX= 4.0315 YYYZ= 0.0352 ZZZX= -0.0611 ZZZY= -0.0292 XXYY= -151.6383 XXZZ= -126.2840 YYZZ= -34.6838 XXYZ= -0.0442 YYXZ= -0.0021 ZZXY= -0.8441 N-N= 2.428522500284D+02 E-N=-1.204072585033D+03 KE= 3.048997990590D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18540 29.02507 2 (A)--O -19.13056 29.02709 3 (A)--O -10.31210 15.88699 4 (A)--O -10.24183 15.88661 5 (A)--O -10.19414 15.88079 6 (A)--O -10.18613 15.88164 7 (A)--O -1.09497 2.47551 8 (A)--O -1.00796 2.80178 9 (A)--O -0.78283 1.52358 10 (A)--O -0.73581 1.44621 11 (A)--O -0.63683 1.57206 12 (A)--O -0.56479 1.73329 13 (A)--O -0.49204 1.19155 14 (A)--O -0.48657 1.64927 15 (A)--O -0.46157 2.02811 16 (A)--O -0.44307 1.05416 17 (A)--O -0.41420 1.18089 18 (A)--O -0.39889 1.40546 19 (A)--O -0.38913 1.26331 20 (A)--O -0.38370 1.47090 21 (A)--O -0.35273 1.43440 22 (A)--O -0.34762 2.02387 23 (A)--O -0.29640 2.20299 24 (A)--O -0.26661 2.40437 25 (A)--V 0.01657 2.07163 26 (A)--V 0.10014 0.99886 27 (A)--V 0.11261 1.22142 28 (A)--V 0.13192 1.47383 29 (A)--V 0.14721 0.91762 30 (A)--V 0.14927 1.11103 31 (A)--V 0.16595 0.93768 32 (A)--V 0.17351 0.99697 33 (A)--V 0.18119 1.52342 34 (A)--V 0.19732 1.10476 35 (A)--V 0.22026 1.87960 36 (A)--V 0.24406 1.70332 37 (A)--V 0.29983 2.32162 38 (A)--V 0.35562 1.89164 39 (A)--V 0.51965 2.23062 40 (A)--V 0.52635 1.84101 41 (A)--V 0.53055 1.79130 42 (A)--V 0.54120 1.65263 43 (A)--V 0.54463 1.99521 44 (A)--V 0.58807 2.43128 45 (A)--V 0.60321 1.90872 46 (A)--V 0.60887 1.86331 47 (A)--V 0.64941 2.87440 48 (A)--V 0.67374 3.07155 49 (A)--V 0.72025 2.18198 50 (A)--V 0.73700 2.69299 51 (A)--V 0.81028 2.41472 52 (A)--V 0.84279 2.61538 53 (A)--V 0.85751 2.51693 54 (A)--V 0.86051 2.46556 55 (A)--V 0.88018 2.59110 56 (A)--V 0.90345 2.48969 57 (A)--V 0.90571 2.55854 58 (A)--V 0.91087 2.64355 59 (A)--V 0.93782 2.60433 60 (A)--V 0.95517 2.64165 61 (A)--V 0.99622 2.41416 62 (A)--V 0.99802 3.44520 63 (A)--V 1.09688 2.87182 64 (A)--V 1.11354 3.29616 65 (A)--V 1.16643 2.61056 66 (A)--V 1.22492 2.80433 67 (A)--V 1.37465 2.47358 68 (A)--V 1.37697 2.54183 69 (A)--V 1.38694 2.55417 70 (A)--V 1.47038 2.72201 71 (A)--V 1.49816 2.66315 72 (A)--V 1.52601 3.00903 73 (A)--V 1.67915 2.93071 74 (A)--V 1.68828 3.10769 75 (A)--V 1.74325 3.11733 76 (A)--V 1.80015 2.97463 77 (A)--V 1.80467 2.84736 78 (A)--V 1.84649 3.47091 79 (A)--V 1.89126 3.10862 80 (A)--V 1.90468 3.07318 81 (A)--V 1.96707 3.39435 82 (A)--V 1.97209 3.22425 83 (A)--V 2.01700 3.67387 84 (A)--V 2.09035 3.63725 85 (A)--V 2.13741 3.44084 86 (A)--V 2.15575 3.71319 87 (A)--V 2.17193 3.50117 88 (A)--V 2.23467 3.66805 89 (A)--V 2.32304 3.68689 90 (A)--V 2.33247 3.64984 91 (A)--V 2.33493 3.84993 92 (A)--V 2.39018 3.97833 93 (A)--V 2.47255 3.77053 94 (A)--V 2.61496 4.37303 95 (A)--V 2.62834 4.31743 96 (A)--V 2.67961 3.94390 97 (A)--V 2.74574 4.85240 98 (A)--V 2.95094 4.87389 99 (A)--V 3.01130 5.02452 100 (A)--V 3.13307 4.92132 101 (A)--V 3.97766 10.53391 102 (A)--V 4.07122 10.57953 103 (A)--V 4.15324 10.59045 104 (A)--V 4.18983 10.39272 105 (A)--V 4.39720 10.40400 106 (A)--V 4.47214 10.29376 Total kinetic energy from orbitals= 3.048997990590D+02 Exact polarizability: 58.683 0.493 48.171 -0.006 -0.006 37.828 Approx polarizability: 66.643 -3.714 74.336 -0.010 -0.005 52.663 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054820 -0.000001612 -0.000115286 2 8 -0.000009500 0.000004478 0.000050137 3 8 -0.000032363 -0.000003676 -0.000018439 4 6 0.000053266 0.000002051 0.000028414 5 1 0.000006166 -0.000027960 -0.000009154 6 1 0.000006407 0.000026731 -0.000009696 7 6 0.000022742 -0.000000327 0.000043182 8 1 -0.000002429 -0.000001237 -0.000005668 9 1 -0.000002952 0.000001309 -0.000005999 10 1 -0.000002087 0.000000349 -0.000025643 11 6 0.000055600 -0.000004107 0.000086238 12 1 -0.000014707 0.000000821 0.000006189 13 1 -0.000013019 0.000004114 0.000001935 14 1 -0.000012304 -0.000000934 -0.000026210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115286 RMS 0.000031124 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000055( 1) -0.000002( 15) -0.000115( 29) 2 O -0.000009( 2) 0.000004( 16) 0.000050( 30) 3 O -0.000032( 3) -0.000004( 17) -0.000018( 31) 4 C 0.000053( 4) 0.000002( 18) 0.000028( 32) 5 H 0.000006( 5) -0.000028( 19) -0.000009( 33) 6 H 0.000006( 6) 0.000027( 20) -0.000010( 34) 7 C 0.000023( 7) 0.000000( 21) 0.000043( 35) 8 H -0.000002( 8) -0.000001( 22) -0.000006( 36) 9 H -0.000003( 9) 0.000001( 23) -0.000006( 37) 10 H -0.000002( 10) 0.000000( 24) -0.000026( 38) 11 C 0.000056( 11) -0.000004( 25) 0.000086( 39) 12 H -0.000015( 12) 0.000001( 26) 0.000006( 40) 13 H -0.000013( 13) 0.000004( 27) 0.000002( 41) 14 H -0.000012( 14) -0.000001( 28) -0.000026( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000115286 RMS 0.000031124 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, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8522500284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 242.8522500284 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) = -307.706790456 A.U. after 10 cycles Convg = 0.2126D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18542 -19.12815 -10.30955 -10.24552 -10.19359 Alpha occ. eigenvalues -- -10.18827 -1.09428 -1.00632 -0.78518 -0.73398 Alpha occ. eigenvalues -- -0.64009 -0.56619 -0.49402 -0.48353 -0.46052 Alpha occ. eigenvalues -- -0.44184 -0.41391 -0.40151 -0.39038 -0.38472 Alpha occ. eigenvalues -- -0.35344 -0.34899 -0.29638 -0.26405 Alpha virt. eigenvalues -- 0.01933 0.09456 0.11508 0.13179 0.14202 Alpha virt. eigenvalues -- 0.14609 0.16185 0.17554 0.18256 0.19459 Alpha virt. eigenvalues -- 0.21884 0.24380 0.30203 0.35804 0.51842 Alpha virt. eigenvalues -- 0.52588 0.52804 0.53676 0.54433 0.58687 Alpha virt. eigenvalues -- 0.60687 0.61129 0.64893 0.67366 0.71804 Alpha virt. eigenvalues -- 0.73700 0.81100 0.84148 0.85998 0.86423 Alpha virt. eigenvalues -- 0.87201 0.89723 0.90672 0.91382 0.93481 Alpha virt. eigenvalues -- 0.95752 0.99253 1.00004 1.09912 1.11392 Alpha virt. eigenvalues -- 1.16573 1.22482 1.37181 1.37644 1.38922 Alpha virt. eigenvalues -- 1.47139 1.49808 1.52565 1.67991 1.68835 Alpha virt. eigenvalues -- 1.74295 1.80070 1.80759 1.84744 1.88608 Alpha virt. eigenvalues -- 1.90713 1.96372 1.97538 2.01635 2.09075 Alpha virt. eigenvalues -- 2.13349 2.15527 2.17495 2.23494 2.32013 Alpha virt. eigenvalues -- 2.32969 2.33215 2.39335 2.47406 2.61044 Alpha virt. eigenvalues -- 2.62845 2.68162 2.74707 2.95315 3.01202 Alpha virt. eigenvalues -- 3.13480 3.97811 4.07361 4.15430 4.18666 Alpha virt. eigenvalues -- 4.39463 4.47410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.297411 0.571003 0.245111 -0.013283 -0.004192 -0.004177 2 O 0.571003 8.023087 -0.079353 0.002900 0.006387 0.006411 3 O 0.245111 -0.079353 8.290935 0.197780 -0.035075 -0.035112 4 C -0.013283 0.002900 0.197780 4.805681 0.375163 0.375137 5 H -0.004192 0.006387 -0.035075 0.375163 0.586536 -0.046302 6 H -0.004177 0.006411 -0.035112 0.375137 -0.046302 0.586576 7 C 0.005360 0.001046 -0.044946 0.366918 -0.039839 -0.039830 8 H -0.000074 -0.000011 0.001148 -0.028866 0.005055 -0.005760 9 H -0.000071 -0.000011 0.001145 -0.028868 -0.005762 0.005055 10 H -0.000041 0.000017 0.002911 -0.030553 -0.000069 -0.000072 11 C 0.369603 -0.070118 -0.100858 0.006628 0.000183 0.000180 12 H -0.021301 0.001180 0.002826 -0.000129 -0.000021 0.000004 13 H -0.021268 0.001111 0.002697 -0.000130 0.000003 -0.000019 14 H -0.023971 0.003451 0.003404 -0.000197 0.000011 0.000010 7 8 9 10 11 12 1 C 0.005360 -0.000074 -0.000071 -0.000041 0.369603 -0.021301 2 O 0.001046 -0.000011 -0.000011 0.000017 -0.070118 0.001180 3 O -0.044946 0.001148 0.001145 0.002911 -0.100858 0.002826 4 C 0.366918 -0.028866 -0.028868 -0.030553 0.006628 -0.000129 5 H -0.039839 0.005055 -0.005762 -0.000069 0.000183 -0.000021 6 H -0.039830 -0.005760 0.005055 -0.000072 0.000180 0.000004 7 C 5.101985 0.372833 0.372838 0.363575 -0.000155 -0.000021 8 H 0.372833 0.555199 -0.030926 -0.028111 -0.000016 0.000003 9 H 0.372838 -0.030926 0.555195 -0.028112 -0.000016 0.000002 10 H 0.363575 -0.028111 -0.028112 0.576869 0.000006 0.000000 11 C -0.000155 -0.000016 -0.000016 0.000006 5.242620 0.356724 12 H -0.000021 0.000003 0.000002 0.000000 0.356724 0.526791 13 H -0.000020 0.000002 0.000003 0.000000 0.357018 -0.024804 14 H 0.000002 0.000000 0.000000 0.000000 0.361212 -0.021895 13 14 1 C -0.021268 -0.023971 2 O 0.001111 0.003451 3 O 0.002697 0.003404 4 C -0.000130 -0.000197 5 H 0.000003 0.000011 6 H -0.000019 0.000010 7 C -0.000020 0.000002 8 H 0.000002 0.000000 9 H 0.000003 0.000000 10 H 0.000000 0.000000 11 C 0.357018 0.361212 12 H -0.024804 -0.021895 13 H 0.526266 -0.021827 14 H -0.021827 0.509112 Mulliken atomic charges: 1 1 C 0.599891 2 O -0.467098 3 O -0.452612 4 C -0.028181 5 H 0.157923 6 H 0.157899 7 C -0.459746 8 H 0.159526 9 H 0.159529 10 H 0.143581 11 C -0.523010 12 H 0.180642 13 H 0.180970 14 H 0.190687 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.599891 2 O -0.467098 3 O -0.452612 4 C 0.287641 5 H 0.000000 6 H 0.000000 7 C 0.002890 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.029288 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.141870 2 O -0.689177 3 O -0.895931 4 C 0.548448 5 H -0.051112 6 H -0.051104 7 C 0.056378 8 H -0.011381 9 H -0.011379 10 H -0.024700 11 C -0.074115 12 H 0.021238 13 H 0.021200 14 H 0.019765 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.141870 2 O -0.689177 3 O -0.895931 4 C 0.446232 5 H 0.000000 6 H 0.000000 7 C 0.008917 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.011912 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 721.9842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7320 Y= -1.6824 Z= 0.0030 Tot= 1.8348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7365 YY= -39.7584 ZZ= -35.1696 XY= 4.8308 XZ= -0.0034 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1517 YY= -3.8703 ZZ= 0.7185 XY= 4.8308 XZ= -0.0034 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.6379 YYY= -2.9367 ZZZ= 0.0218 XYY= 2.8436 XXY= -3.6136 XXZ= -0.0020 XZZ= -1.5739 YZZ= 0.2589 YYZ= -0.0077 XYZ= 0.0156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.9255 YYYY= -183.1690 ZZZZ= -51.3784 XXXY= 6.3108 XXXZ= 0.0518 YYYX= 4.1740 YYYZ= 0.0340 ZZZX= -0.0619 ZZZY= -0.0303 XXYY= -151.5977 XXZZ= -126.3896 YYZZ= -34.6887 XXYZ= -0.0459 YYXZ= -0.0032 ZZXY= -0.7798 N-N= 2.428522500284D+02 E-N=-1.204063599482D+03 KE= 3.048998315390D+02 Exact polarizability: 58.708 0.586 48.208 -0.006 -0.006 37.854 Approx polarizability: 66.639 -3.527 74.375 -0.011 -0.005 52.709 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003568702 0.000714925 0.000004272 2 8 0.001407606 -0.000496782 -0.000004762 3 8 0.003364750 -0.000166915 0.000004168 4 6 -0.001699704 -0.000495986 -0.000003303 5 1 0.000113942 0.000095562 0.000026628 6 1 0.000114101 0.000094938 -0.000025259 7 6 0.000047140 -0.000000322 0.000000445 8 1 -0.000098212 -0.000098019 0.000023813 9 1 -0.000098694 -0.000098512 -0.000024224 10 1 0.000213254 0.000145389 -0.000000102 11 6 0.000307119 0.000402953 0.000000151 12 1 -0.000105615 0.000016399 -0.000020433 13 1 -0.000104089 0.000015150 0.000014853 14 1 0.000107105 -0.000128779 0.000003753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568702 RMS 0.000851070 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, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8522500284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 242.8522500284 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) = -307.708298069 A.U. after 10 cycles Convg = 0.2136D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18542 -19.13299 -10.31465 -10.23814 -10.20004 Alpha occ. eigenvalues -- -10.17870 -1.09574 -1.00959 -0.78134 -0.73707 Alpha occ. eigenvalues -- -0.63354 -0.56336 -0.49059 -0.48971 -0.46287 Alpha occ. eigenvalues -- -0.44438 -0.41751 -0.39470 -0.38835 -0.38121 Alpha occ. eigenvalues -- -0.35114 -0.34586 -0.29629 -0.26916 Alpha virt. eigenvalues -- 0.01380 0.10192 0.11198 0.13149 0.15114 Alpha virt. eigenvalues -- 0.15123 0.16946 0.17114 0.18397 0.20156 Alpha virt. eigenvalues -- 0.21956 0.24635 0.29771 0.35320 0.52061 Alpha virt. eigenvalues -- 0.52302 0.53498 0.54416 0.54703 0.58983 Alpha virt. eigenvalues -- 0.59981 0.60633 0.64986 0.67414 0.72276 Alpha virt. eigenvalues -- 0.73696 0.80956 0.84122 0.85642 0.85770 Alpha virt. eigenvalues -- 0.88814 0.90110 0.90985 0.91119 0.94057 Alpha virt. eigenvalues -- 0.95336 0.99597 1.00065 1.09466 1.11319 Alpha virt. eigenvalues -- 1.16711 1.22505 1.37642 1.37740 1.38552 Alpha virt. eigenvalues -- 1.46935 1.49834 1.52646 1.67829 1.68825 Alpha virt. eigenvalues -- 1.74335 1.79972 1.80174 1.84565 1.89638 Alpha virt. eigenvalues -- 1.90214 1.96864 1.97065 2.01760 2.09005 Alpha virt. eigenvalues -- 2.14124 2.15575 2.16879 2.23466 2.32527 Alpha virt. eigenvalues -- 2.33601 2.33784 2.38710 2.47115 2.61947 Alpha virt. eigenvalues -- 2.62825 2.67760 2.74441 2.94868 3.01064 Alpha virt. eigenvalues -- 3.13135 3.97713 4.06881 4.15137 4.19380 Alpha virt. eigenvalues -- 4.39947 4.47054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288040 0.571517 0.254877 -0.014032 -0.004512 -0.004498 2 O 0.571517 8.029366 -0.079665 0.001962 0.006107 0.006131 3 O 0.254877 -0.079665 8.283866 0.193706 -0.034847 -0.034886 4 C -0.014032 0.001962 0.193706 4.815595 0.375477 0.375452 5 H -0.004512 0.006107 -0.034847 0.375477 0.583863 -0.045979 6 H -0.004498 0.006131 -0.034886 0.375452 -0.045979 0.583919 7 C 0.005267 0.000988 -0.044432 0.370100 -0.039004 -0.038998 8 H -0.000075 -0.000011 0.000908 -0.029767 0.004988 -0.005671 9 H -0.000072 -0.000011 0.000906 -0.029768 -0.005673 0.004988 10 H -0.000047 0.000015 0.002811 -0.029743 -0.000187 -0.000190 11 C 0.364661 -0.071523 -0.101982 0.006392 0.000174 0.000172 12 H -0.020277 0.001169 0.002898 -0.000111 -0.000017 0.000003 13 H -0.020268 0.001103 0.002760 -0.000111 0.000002 -0.000016 14 H -0.023858 0.003960 0.003541 -0.000194 0.000012 0.000011 7 8 9 10 11 12 1 C 0.005267 -0.000075 -0.000072 -0.000047 0.364661 -0.020277 2 O 0.000988 -0.000011 -0.000011 0.000015 -0.071523 0.001169 3 O -0.044432 0.000908 0.000906 0.002811 -0.101982 0.002898 4 C 0.370100 -0.029767 -0.029768 -0.029743 0.006392 -0.000111 5 H -0.039004 0.004988 -0.005673 -0.000187 0.000174 -0.000017 6 H -0.038998 -0.005671 0.004988 -0.000190 0.000172 0.000003 7 C 5.091544 0.373909 0.373916 0.367637 -0.000170 -0.000020 8 H 0.373909 0.550803 -0.030571 -0.026522 -0.000015 0.000003 9 H 0.373916 -0.030571 0.550781 -0.026521 -0.000015 0.000002 10 H 0.367637 -0.026522 -0.026521 0.551791 0.000006 0.000000 11 C -0.000170 -0.000015 -0.000015 0.000006 5.255591 0.356352 12 H -0.000020 0.000003 0.000002 0.000000 0.356352 0.527836 13 H -0.000019 0.000002 0.000003 0.000000 0.356633 -0.024589 14 H 0.000002 0.000000 0.000000 0.000000 0.356729 -0.023133 13 14 1 C -0.020268 -0.023858 2 O 0.001103 0.003960 3 O 0.002760 0.003541 4 C -0.000111 -0.000194 5 H 0.000002 0.000012 6 H -0.000016 0.000011 7 C -0.000019 0.000002 8 H 0.000002 0.000000 9 H 0.000003 0.000000 10 H 0.000000 0.000000 11 C 0.356633 0.356729 12 H -0.024589 -0.023133 13 H 0.527582 -0.023092 14 H -0.023092 0.533103 Mulliken atomic charges: 1 1 C 0.603277 2 O -0.471110 3 O -0.450460 4 C -0.034959 5 H 0.159597 6 H 0.159562 7 C -0.460721 8 H 0.162019 9 H 0.162035 10 H 0.160950 11 C -0.523003 12 H 0.179885 13 H 0.180010 14 H 0.172918 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.603277 2 O -0.471110 3 O -0.450460 4 C 0.284200 5 H 0.000000 6 H 0.000000 7 C 0.024284 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.009810 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.138406 2 O -0.694611 3 O -0.896725 4 C 0.557097 5 H -0.050530 6 H -0.050529 7 C 0.047696 8 H -0.007346 9 H -0.007334 10 H -0.007591 11 C -0.069399 12 H 0.018291 13 H 0.018065 14 H 0.004510 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.138406 2 O -0.694611 3 O -0.896725 4 C 0.456037 5 H 0.000000 6 H 0.000000 7 C 0.025425 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.028534 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 721.8548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2958 Y= -1.6777 Z= 0.0030 Tot= 2.1198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5471 YY= -39.7920 ZZ= -35.1513 XY= 4.7597 XZ= -0.0037 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2830 YY= -3.9619 ZZ= 0.6789 XY= 4.7597 XZ= -0.0037 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0385 YYY= -2.9138 ZZZ= 0.0208 XYY= 3.5254 XXY= -3.2945 XXZ= 0.0008 XZZ= -1.2561 YZZ= 0.2648 YYZ= -0.0088 XYZ= 0.0143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -685.8740 YYYY= -183.3772 ZZZZ= -51.3106 XXXY= 4.9097 XXXZ= 0.0418 YYYX= 3.8881 YYYZ= 0.0363 ZZZX= -0.0604 ZZZY= -0.0282 XXYY= -151.6840 XXZZ= -126.1817 YYZZ= -34.6791 XXYZ= -0.0424 YYXZ= -0.0009 ZZXY= -0.9083 N-N= 2.428522500284D+02 E-N=-1.204081282036D+03 KE= 3.048998380108D+02 Exact polarizability: 58.683 0.401 48.137 -0.005 -0.006 37.799 Approx polarizability: 66.684 -3.900 74.306 -0.009 -0.005 52.618 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003474882 -0.000951313 -0.000001371 2 8 -0.001443434 0.000606050 -0.000004012 3 8 -0.003425233 0.000101623 0.000003106 4 6 0.001820266 0.000581452 -0.000000736 5 1 -0.000100626 -0.000111160 0.000024823 6 1 -0.000100252 -0.000111438 -0.000023795 7 6 -0.000025318 0.000075828 0.000000270 8 1 0.000098224 0.000086527 -0.000017324 9 1 0.000097760 0.000086243 0.000017566 10 1 -0.000180713 -0.000185971 -0.000000640 11 6 -0.000208879 -0.000237289 0.000008374 12 1 0.000072574 -0.000008261 0.000015657 13 1 0.000075144 -0.000015017 -0.000019815 14 1 -0.000154396 0.000082726 -0.000002103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474882 RMS 0.000860809 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, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8522500284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 242.8522500284 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) = -307.708774391 A.U. after 9 cycles Convg = 0.7384D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18549 -19.13156 -10.31250 -10.24291 -10.19177 Alpha occ. eigenvalues -- -10.18508 -1.09537 -1.00878 -0.78248 -0.73435 Alpha occ. eigenvalues -- -0.63629 -0.56527 -0.49232 -0.48604 -0.46207 Alpha occ. eigenvalues -- -0.44190 -0.41285 -0.39841 -0.38756 -0.38311 Alpha occ. eigenvalues -- -0.35280 -0.34770 -0.29714 -0.26761 Alpha virt. eigenvalues -- 0.01647 0.09988 0.11473 0.13359 0.14750 Alpha virt. eigenvalues -- 0.14934 0.16609 0.17709 0.18138 0.19727 Alpha virt. eigenvalues -- 0.22123 0.24506 0.29992 0.35534 0.51949 Alpha virt. eigenvalues -- 0.52675 0.53048 0.54152 0.54587 0.58948 Alpha virt. eigenvalues -- 0.60589 0.60971 0.64968 0.67303 0.72037 Alpha virt. eigenvalues -- 0.73667 0.81088 0.84261 0.85879 0.85939 Alpha virt. eigenvalues -- 0.88088 0.90492 0.90554 0.91243 0.93584 Alpha virt. eigenvalues -- 0.95751 0.99701 0.99743 1.09569 1.11322 Alpha virt. eigenvalues -- 1.16707 1.22472 1.37495 1.37690 1.38731 Alpha virt. eigenvalues -- 1.47169 1.49804 1.52579 1.67818 1.68896 Alpha virt. eigenvalues -- 1.74372 1.79993 1.80353 1.84612 1.89158 Alpha virt. eigenvalues -- 1.90473 1.96717 1.97254 2.01624 2.09023 Alpha virt. eigenvalues -- 2.13754 2.15662 2.17332 2.23610 2.32351 Alpha virt. eigenvalues -- 2.33234 2.33537 2.39100 2.47265 2.61490 Alpha virt. eigenvalues -- 2.62821 2.67886 2.74574 2.94913 3.01114 Alpha virt. eigenvalues -- 3.13277 3.97703 4.07113 4.15352 4.19051 Alpha virt. eigenvalues -- 4.39735 4.47255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292341 0.569328 0.251371 -0.013362 -0.004573 -0.004558 2 O 0.569328 8.036311 -0.079500 0.002338 0.006387 0.006412 3 O 0.251371 -0.079500 8.280471 0.196351 -0.035075 -0.035112 4 C -0.013362 0.002338 0.196351 4.810633 0.373880 0.373855 5 H -0.004573 0.006387 -0.035075 0.373880 0.593541 -0.047466 6 H -0.004558 0.006412 -0.035112 0.373855 -0.047466 0.593577 7 C 0.005282 0.001018 -0.044611 0.369354 -0.039469 -0.039460 8 H -0.000077 -0.000011 0.000982 -0.029232 0.005021 -0.005721 9 H -0.000074 -0.000011 0.000980 -0.029235 -0.005723 0.005021 10 H -0.000047 0.000016 0.002905 -0.030750 -0.000122 -0.000125 11 C 0.369989 -0.070940 -0.100323 0.006508 0.000171 0.000169 12 H -0.020656 0.001203 0.002691 -0.000122 -0.000019 0.000003 13 H -0.020639 0.001137 0.002561 -0.000123 0.000002 -0.000017 14 H -0.024570 0.003551 0.003509 -0.000199 0.000012 0.000011 7 8 9 10 11 12 1 C 0.005282 -0.000077 -0.000074 -0.000047 0.369989 -0.020656 2 O 0.001018 -0.000011 -0.000011 0.000016 -0.070940 0.001203 3 O -0.044611 0.000982 0.000980 0.002905 -0.100323 0.002691 4 C 0.369354 -0.029232 -0.029235 -0.030750 0.006508 -0.000122 5 H -0.039469 0.005021 -0.005723 -0.000122 0.000171 -0.000019 6 H -0.039460 -0.005721 0.005021 -0.000125 0.000169 0.000003 7 C 5.094555 0.374675 0.374679 0.364324 -0.000158 -0.000020 8 H 0.374675 0.545120 -0.029674 -0.027354 -0.000015 0.000003 9 H 0.374679 -0.029674 0.545123 -0.027356 -0.000016 0.000002 10 H 0.364324 -0.027354 -0.027356 0.571388 0.000006 0.000000 11 C -0.000158 -0.000015 -0.000016 0.000006 5.243011 0.357588 12 H -0.000020 0.000003 0.000002 0.000000 0.357588 0.519598 13 H -0.000019 0.000002 0.000003 0.000000 0.357838 -0.023661 14 H 0.000002 0.000000 0.000000 0.000000 0.358710 -0.022533 13 14 1 C -0.020639 -0.024570 2 O 0.001137 0.003551 3 O 0.002561 0.003509 4 C -0.000123 -0.000199 5 H 0.000002 0.000012 6 H -0.000017 0.000011 7 C -0.000019 0.000002 8 H 0.000002 0.000000 9 H 0.000003 0.000000 10 H 0.000000 0.000000 11 C 0.357838 0.358710 12 H -0.023661 -0.022533 13 H 0.519362 -0.022488 14 H -0.022488 0.525702 Mulliken atomic charges: 1 1 C 0.600245 2 O -0.477239 3 O -0.447201 4 C -0.029896 5 H 0.153433 6 H 0.153412 7 C -0.460151 8 H 0.166282 9 H 0.166280 10 H 0.147114 11 C -0.522538 12 H 0.185924 13 H 0.186042 14 H 0.178293 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.600245 2 O -0.477239 3 O -0.447201 4 C 0.276949 5 H 0.000000 6 H 0.000000 7 C 0.019525 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.027721 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.143422 2 O -0.702007 3 O -0.892698 4 C 0.556387 5 H -0.055671 6 H -0.055660 7 C 0.050080 8 H -0.004597 9 H -0.004599 10 H -0.019908 11 C -0.075054 12 H 0.025262 13 H 0.025055 14 H 0.009988 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.143422 2 O -0.702007 3 O -0.892698 4 C 0.445057 5 H 0.000000 6 H 0.000000 7 C 0.020976 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.014750 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 721.8550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0115 Y= -1.9111 Z= 0.0030 Tot= 2.1623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6163 YY= -39.7433 ZZ= -35.1312 XY= 4.8014 XZ= -0.0039 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2140 YY= -3.9130 ZZ= 0.6991 XY= 4.8014 XZ= -0.0039 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4106 YYY= -3.6712 ZZZ= 0.0218 XYY= 3.1030 XXY= -4.3977 XXZ= 0.0007 XZZ= -1.4348 YZZ= 0.0402 YYZ= -0.0091 XYZ= 0.0148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8809 YYYY= -183.0871 ZZZZ= -51.2476 XXXY= 5.1153 XXXZ= 0.0413 YYYX= 4.3734 YYYZ= 0.0379 ZZZX= -0.0627 ZZZY= -0.0295 XXYY= -150.9291 XXZZ= -125.9973 YYZZ= -34.5703 XXYZ= -0.0448 YYXZ= -0.0006 ZZXY= -0.8838 N-N= 2.428522500284D+02 E-N=-1.204084319838D+03 KE= 3.048999898366D+02 Exact polarizability: 58.777 0.529 48.133 -0.005 -0.007 37.772 Approx polarizability: 66.763 -3.655 74.211 -0.010 -0.006 52.598 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048690 -0.002589167 0.000003032 2 8 0.000076605 0.001945613 -0.000004291 3 8 -0.000141581 0.001147773 0.000003851 4 6 -0.000095335 -0.000680325 -0.000002120 5 1 -0.000050559 0.000040446 -0.000136545 6 1 -0.000050318 0.000039652 0.000137596 7 6 -0.000050460 -0.000092018 0.000000397 8 1 -0.000011730 0.000013526 -0.000176775 9 1 -0.000012412 0.000012658 0.000176528 10 1 0.000130465 0.000011414 -0.000000196 11 6 0.000332403 0.000346080 -0.000000053 12 1 -0.000012122 -0.000056627 0.000152440 13 1 -0.000006236 -0.000065026 -0.000154441 14 1 -0.000060029 -0.000073998 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589167 RMS 0.000550713 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, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8522500284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 242.8522500284 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) = -307.706276589 A.U. after 9 cycles Convg = 0.7555D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18532 -19.12959 -10.31170 -10.24076 -10.19654 Alpha occ. eigenvalues -- -10.18720 -1.09459 -1.00716 -0.78322 -0.73729 Alpha occ. eigenvalues -- -0.63739 -0.56433 -0.49180 -0.48720 -0.46109 Alpha occ. eigenvalues -- -0.44432 -0.41555 -0.39935 -0.39067 -0.38427 Alpha occ. eigenvalues -- -0.35263 -0.34752 -0.29567 -0.26562 Alpha virt. eigenvalues -- 0.01665 0.09997 0.11031 0.13050 0.14660 Alpha virt. eigenvalues -- 0.14911 0.16611 0.16990 0.18107 0.19772 Alpha virt. eigenvalues -- 0.21925 0.24306 0.29975 0.35591 0.51970 Alpha virt. eigenvalues -- 0.52592 0.53066 0.54088 0.54338 0.58667 Alpha virt. eigenvalues -- 0.60051 0.60804 0.64915 0.67445 0.72012 Alpha virt. eigenvalues -- 0.73733 0.80967 0.84224 0.85632 0.86191 Alpha virt. eigenvalues -- 0.87944 0.90205 0.90605 0.90927 0.93982 Alpha virt. eigenvalues -- 0.95294 0.99503 0.99900 1.09804 1.11389 Alpha virt. eigenvalues -- 1.16577 1.22515 1.37436 1.37700 1.38658 Alpha virt. eigenvalues -- 1.46905 1.49827 1.52622 1.68005 1.68764 Alpha virt. eigenvalues -- 1.74277 1.80035 1.80580 1.84685 1.89093 Alpha virt. eigenvalues -- 1.90465 1.96696 1.97164 2.01774 2.09047 Alpha virt. eigenvalues -- 2.13726 2.15485 2.17051 2.23325 2.32255 Alpha virt. eigenvalues -- 2.33263 2.33449 2.38935 2.47246 2.61500 Alpha virt. eigenvalues -- 2.62848 2.68035 2.74574 2.95272 3.01146 Alpha virt. eigenvalues -- 3.13337 3.97827 4.07127 4.15298 4.18913 Alpha virt. eigenvalues -- 4.39705 4.47173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292982 0.573137 0.248692 -0.013957 -0.004142 -0.004128 2 O 0.573137 8.016178 -0.079513 0.002515 0.006103 0.006128 3 O 0.248692 -0.079513 8.294271 0.195231 -0.034838 -0.034877 4 C -0.013957 0.002515 0.195231 4.810342 0.376719 0.376692 5 H -0.004142 0.006103 -0.034838 0.376719 0.576945 -0.044822 6 H -0.004128 0.006128 -0.034877 0.376692 -0.044822 0.577005 7 C 0.005341 0.001017 -0.044749 0.367877 -0.039370 -0.039363 8 H -0.000072 -0.000012 0.001069 -0.029405 0.005019 -0.005706 9 H -0.000069 -0.000011 0.001067 -0.029406 -0.005707 0.005019 10 H -0.000041 0.000016 0.002818 -0.029547 -0.000138 -0.000140 11 C 0.364403 -0.070665 -0.102565 0.006513 0.000186 0.000183 12 H -0.020921 0.001146 0.003038 -0.000118 -0.000020 0.000004 13 H -0.020898 0.001076 0.002901 -0.000118 0.000003 -0.000018 14 H -0.023283 0.003845 0.003436 -0.000192 0.000011 0.000010 7 8 9 10 11 12 1 C 0.005341 -0.000072 -0.000069 -0.000041 0.364403 -0.020921 2 O 0.001017 -0.000012 -0.000011 0.000016 -0.070665 0.001146 3 O -0.044749 0.001069 0.001067 0.002818 -0.102565 0.003038 4 C 0.367877 -0.029405 -0.029406 -0.029547 0.006513 -0.000118 5 H -0.039370 0.005019 -0.005707 -0.000138 0.000186 -0.000020 6 H -0.039363 -0.005706 0.005019 -0.000140 0.000183 0.000004 7 C 5.098659 0.372013 0.372022 0.367040 -0.000167 -0.000021 8 H 0.372013 0.560966 -0.031833 -0.027265 -0.000015 0.000003 9 H 0.372022 -0.031833 0.560937 -0.027265 -0.000016 0.000002 10 H 0.367040 -0.027265 -0.027265 0.557041 0.000006 0.000000 11 C -0.000167 -0.000015 -0.000016 0.000006 5.255024 0.355406 12 H -0.000021 0.000003 0.000002 0.000000 0.355406 0.535155 13 H -0.000019 0.000002 0.000003 0.000000 0.355734 -0.025749 14 H 0.000002 0.000000 0.000000 0.000000 0.359445 -0.022488 13 14 1 C -0.020898 -0.023283 2 O 0.001076 0.003845 3 O 0.002901 0.003436 4 C -0.000118 -0.000192 5 H 0.000003 0.000011 6 H -0.000018 0.000010 7 C -0.000019 0.000002 8 H 0.000002 0.000000 9 H 0.000003 0.000000 10 H 0.000000 0.000000 11 C 0.355734 0.359445 12 H -0.025749 -0.022488 13 H 0.534608 -0.022424 14 H -0.022424 0.516244 Mulliken atomic charges: 1 1 C 0.602957 2 O -0.460960 3 O -0.455981 4 C -0.033148 5 H 0.164052 6 H 0.164013 7 C -0.460281 8 H 0.155234 9 H 0.155255 10 H 0.157475 11 C -0.523472 12 H 0.174563 13 H 0.174900 14 H 0.185393 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.602957 2 O -0.460960 3 O -0.455981 4 C 0.294918 5 H 0.000000 6 H 0.000000 7 C 0.007683 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.011384 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.137035 2 O -0.681776 3 O -0.900245 4 C 0.549355 5 H -0.046025 6 H -0.046028 7 C 0.054003 8 H -0.014164 9 H -0.014147 10 H -0.012302 11 C -0.068474 12 H 0.014230 13 H 0.014175 14 H 0.014362 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.137035 2 O -0.681776 3 O -0.900245 4 C 0.457302 5 H 0.000000 6 H 0.000000 7 C 0.013390 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.025706 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 721.9825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0162 Y= -1.4484 Z= 0.0030 Tot= 1.7693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6634 YY= -39.8084 ZZ= -35.1904 XY= 4.7889 XZ= -0.0032 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2240 YY= -3.9210 ZZ= 0.6970 XY= 4.7889 XZ= -0.0032 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2654 YYY= -2.1773 ZZZ= 0.0209 XYY= 3.2666 XXY= -2.5074 XXZ= -0.0020 XZZ= -1.3956 YZZ= 0.4844 YYZ= -0.0074 XYZ= 0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.8336 YYYY= -183.4667 ZZZZ= -51.4443 XXXY= 6.1114 XXXZ= 0.0525 YYYX= 3.6863 YYYZ= 0.0324 ZZZX= -0.0595 ZZZY= -0.0290 XXYY= -152.3549 XXZZ= -126.5752 YYZZ= -34.8004 XXYZ= -0.0436 YYXZ= -0.0036 ZZXY= -0.8053 N-N= 2.428522500284D+02 E-N=-1.204060534452D+03 KE= 3.048995718541D+02 Exact polarizability: 58.592 0.458 48.211 -0.006 -0.005 37.882 Approx polarizability: 66.526 -3.769 74.468 -0.011 -0.004 52.730 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034770 0.002333829 -0.000000068 2 8 -0.000111147 -0.001813458 -0.000004546 3 8 0.000085584 -0.001203783 0.000003514 4 6 0.000194462 0.000742124 -0.000001948 5 1 0.000065905 -0.000044432 0.000186791 6 1 0.000066196 -0.000044564 -0.000185450 7 6 0.000082284 0.000188064 0.000000311 8 1 0.000008940 -0.000038714 0.000184260 9 1 0.000008663 -0.000038589 -0.000184166 10 1 -0.000125880 -0.000052644 -0.000000553 11 6 -0.000242987 -0.000151126 0.000008550 12 1 -0.000017961 0.000048802 -0.000160767 13 1 -0.000019529 0.000049536 0.000152862 14 1 0.000040240 0.000024955 0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333829 RMS 0.000515166 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, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8522500284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 242.8522500284 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) = -307.707504800 A.U. after 8 cycles Convg = 0.8655D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18540 -19.13057 -10.31210 -10.24184 -10.19415 Alpha occ. eigenvalues -- -10.18614 -1.09498 -1.00797 -0.78284 -0.73583 Alpha occ. eigenvalues -- -0.63684 -0.56480 -0.49205 -0.48658 -0.46158 Alpha occ. eigenvalues -- -0.44308 -0.41420 -0.39890 -0.38913 -0.38371 Alpha occ. eigenvalues -- -0.35274 -0.34762 -0.29640 -0.26662 Alpha virt. eigenvalues -- 0.01656 0.10002 0.11253 0.13184 0.14730 Alpha virt. eigenvalues -- 0.14917 0.16592 0.17366 0.18113 0.19749 Alpha virt. eigenvalues -- 0.22026 0.24406 0.29982 0.35563 0.51964 Alpha virt. eigenvalues -- 0.52632 0.53055 0.54121 0.54464 0.58806 Alpha virt. eigenvalues -- 0.60318 0.60888 0.64940 0.67373 0.72025 Alpha virt. eigenvalues -- 0.73700 0.81027 0.84276 0.85745 0.86052 Alpha virt. eigenvalues -- 0.88014 0.90343 0.90571 0.91090 0.93785 Alpha virt. eigenvalues -- 0.95519 0.99623 0.99802 1.09686 1.11356 Alpha virt. eigenvalues -- 1.16642 1.22492 1.37466 1.37696 1.38693 Alpha virt. eigenvalues -- 1.47037 1.49815 1.52600 1.67915 1.68827 Alpha virt. eigenvalues -- 1.74324 1.80015 1.80467 1.84649 1.89126 Alpha virt. eigenvalues -- 1.90468 1.96706 1.97209 2.01699 2.09035 Alpha virt. eigenvalues -- 2.13741 2.15574 2.17192 2.23466 2.32304 Alpha virt. eigenvalues -- 2.33246 2.33492 2.39017 2.47254 2.61495 Alpha virt. eigenvalues -- 2.62834 2.67960 2.74574 2.95093 3.01129 Alpha virt. eigenvalues -- 3.13306 3.97766 4.07121 4.15324 4.18982 Alpha virt. eigenvalues -- 4.39719 4.47213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292571 0.571254 0.250024 -0.013666 -0.004327 -0.004367 2 O 0.571254 8.026226 -0.079501 0.002430 0.006160 0.006354 3 O 0.250024 -0.079501 8.287340 0.195821 -0.034477 -0.035484 4 C -0.013666 0.002430 0.195821 4.810436 0.377087 0.373441 5 H -0.004327 0.006160 -0.034477 0.377087 0.575214 -0.046130 6 H -0.004367 0.006354 -0.035484 0.373441 -0.046130 0.595374 7 C 0.005312 0.001017 -0.044681 0.368679 -0.038617 -0.040229 8 H -0.000075 -0.000011 0.001040 -0.029891 0.005028 -0.005828 9 H -0.000072 -0.000011 0.001009 -0.028757 -0.005603 0.005012 10 H -0.000044 0.000016 0.002861 -0.030148 -0.000208 -0.000054 11 C 0.367265 -0.070805 -0.101425 0.006511 0.000169 0.000185 12 H -0.020548 0.001123 0.002877 -0.000117 -0.000019 0.000003 13 H -0.021027 0.001160 0.002713 -0.000123 0.000002 -0.000018 14 H -0.023928 0.003702 0.003471 -0.000195 0.000011 0.000011 7 8 9 10 11 12 1 C 0.005312 -0.000075 -0.000072 -0.000044 0.367265 -0.020548 2 O 0.001017 -0.000011 -0.000011 0.000016 -0.070805 0.001123 3 O -0.044681 0.001040 0.001009 0.002861 -0.101425 0.002877 4 C 0.368679 -0.029891 -0.028757 -0.030148 0.006511 -0.000117 5 H -0.038617 0.005028 -0.005603 -0.000208 0.000169 -0.000019 6 H -0.040229 -0.005828 0.005012 -0.000054 0.000185 0.000003 7 C 5.096567 0.371743 0.374899 0.365721 -0.000162 -0.000020 8 H 0.371743 0.563494 -0.030740 -0.028084 -0.000016 0.000003 9 H 0.374899 -0.030740 0.542637 -0.026546 -0.000015 0.000002 10 H 0.365721 -0.028084 -0.026546 0.564179 0.000006 0.000000 11 C -0.000162 -0.000016 -0.000015 0.000006 5.248932 0.358133 12 H -0.000020 0.000003 0.000002 0.000000 0.358133 0.517457 13 H -0.000019 0.000002 0.000003 0.000000 0.355102 -0.024700 14 H 0.000002 0.000000 0.000000 0.000000 0.359123 -0.021758 13 14 1 C -0.021027 -0.023928 2 O 0.001160 0.003702 3 O 0.002713 0.003471 4 C -0.000123 -0.000195 5 H 0.000002 0.000011 6 H -0.000018 0.000011 7 C -0.000019 0.000002 8 H 0.000002 0.000000 9 H 0.000003 0.000000 10 H 0.000000 0.000000 11 C 0.355102 0.359123 12 H -0.024700 -0.021758 13 H 0.537074 -0.023210 14 H -0.023210 0.520833 Mulliken atomic charges: 1 1 C 0.601627 2 O -0.469112 3 O -0.451591 4 C -0.031507 5 H 0.165708 6 H 0.151729 7 C -0.460211 8 H 0.153336 9 H 0.168181 10 H 0.152300 11 C -0.523003 12 H 0.187564 13 H 0.173042 14 H 0.181937 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.601627 2 O -0.469112 3 O -0.451591 4 C 0.285931 5 H 0.000000 6 H 0.000000 7 C 0.013605 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.019540 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.140228 2 O -0.691906 3 O -0.896468 4 C 0.552875 5 H -0.045392 6 H -0.056310 7 C 0.052050 8 H -0.015257 9 H -0.003506 10 H -0.016101 11 C -0.071705 12 H 0.025389 13 H 0.013863 14 H 0.012241 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.140228 2 O -0.691906 3 O -0.896468 4 C 0.451173 5 H 0.000000 6 H 0.000000 7 C 0.017186 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.020213 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 721.9188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0139 Y= -1.6797 Z= -0.1787 Tot= 1.9701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6392 YY= -39.7755 ZZ= -35.1618 XY= 4.7950 XZ= -0.0630 YZ= 0.0538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2196 YY= -3.9167 ZZ= 0.6971 XY= 4.7950 XZ= -0.0630 YZ= 0.0538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3391 YYY= -2.9252 ZZZ= -0.3361 XYY= 3.1846 XXY= -3.4509 XXZ= -0.7713 XZZ= -1.4137 YZZ= 0.2633 YYZ= -0.3203 XYZ= -0.0478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.3377 YYYY= -183.2722 ZZZZ= -51.3506 XXXY= 5.6112 XXXZ= -0.5533 YYYX= 4.0320 YYYZ= 0.2484 ZZZX= -0.2279 ZZZY= 0.1157 XXYY= -151.6423 XXZZ= -126.2914 YYZZ= -34.6871 XXYZ= 0.5090 YYXZ= 0.0096 ZZXY= -0.8472 N-N= 2.428522500284D+02 E-N=-1.204072339198D+03 KE= 3.048997720052D+02 Exact polarizability: 58.682 0.493 48.171 0.022 -0.061 37.828 Approx polarizability: 66.642 -3.713 74.336 0.026 -0.074 52.666 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038163 -0.000119862 -0.000479350 2 8 -0.000015565 0.000048920 0.000613087 3 8 -0.000028526 -0.000020515 0.000515028 4 6 0.000047904 0.000026099 -0.000664999 5 1 0.000074472 -0.000131256 0.000158426 6 1 -0.000060036 0.000120856 0.000120185 7 6 0.000017688 0.000052634 -0.000190779 8 1 -0.000029568 -0.000169601 0.000135137 9 1 0.000025752 0.000150928 0.000115697 10 1 0.000001737 -0.000025847 -0.000138035 11 6 0.000041356 0.000096882 -0.000095905 12 1 -0.000087532 0.000132982 0.000020745 13 1 0.000058047 -0.000132920 0.000040117 14 1 -0.000007565 -0.000029302 -0.000149354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664999 RMS 0.000198338 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, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 242.8522500284 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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 242.8522500284 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) = -307.707509236 A.U. after 8 cycles Convg = 0.8028D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 48.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18540 -19.13057 -10.31210 -10.24183 -10.19415 Alpha occ. eigenvalues -- -10.18614 -1.09498 -1.00797 -0.78284 -0.73582 Alpha occ. eigenvalues -- -0.63684 -0.56480 -0.49205 -0.48658 -0.46158 Alpha occ. eigenvalues -- -0.44307 -0.41421 -0.39890 -0.38912 -0.38371 Alpha occ. eigenvalues -- -0.35274 -0.34761 -0.29640 -0.26662 Alpha virt. eigenvalues -- 0.01657 0.10004 0.11255 0.13184 0.14730 Alpha virt. eigenvalues -- 0.14916 0.16588 0.17373 0.18110 0.19751 Alpha virt. eigenvalues -- 0.22025 0.24406 0.29982 0.35561 0.51964 Alpha virt. eigenvalues -- 0.52630 0.53055 0.54121 0.54465 0.58806 Alpha virt. eigenvalues -- 0.60310 0.60899 0.64941 0.67373 0.72025 Alpha virt. eigenvalues -- 0.73700 0.81027 0.84278 0.85739 0.86059 Alpha virt. eigenvalues -- 0.88014 0.90342 0.90571 0.91092 0.93785 Alpha virt. eigenvalues -- 0.95519 0.99621 0.99804 1.09687 1.11354 Alpha virt. eigenvalues -- 1.16642 1.22492 1.37462 1.37698 1.38694 Alpha virt. eigenvalues -- 1.47038 1.49816 1.52601 1.67915 1.68827 Alpha virt. eigenvalues -- 1.74324 1.80015 1.80467 1.84649 1.89126 Alpha virt. eigenvalues -- 1.90468 1.96707 1.97208 2.01699 2.09035 Alpha virt. eigenvalues -- 2.13741 2.15574 2.17193 2.23467 2.32304 Alpha virt. eigenvalues -- 2.33247 2.33492 2.39017 2.47255 2.61495 Alpha virt. eigenvalues -- 2.62834 2.67960 2.74574 2.95093 3.01129 Alpha virt. eigenvalues -- 3.13307 3.97766 4.07121 4.15324 4.18982 Alpha virt. eigenvalues -- 4.39720 4.47213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292591 0.571244 0.250022 -0.013665 -0.004382 -0.004312 2 O 0.571244 8.026237 -0.079506 0.002431 0.006328 0.006184 3 O 0.250022 -0.079506 8.287361 0.195816 -0.035446 -0.034514 4 C -0.013665 0.002431 0.195816 4.810436 0.373469 0.377064 5 H -0.004382 0.006328 -0.035446 0.373469 0.595316 -0.046129 6 H -0.004312 0.006184 -0.034514 0.377064 -0.046129 0.575252 7 C 0.005312 0.001017 -0.044681 0.368680 -0.040237 -0.038608 8 H -0.000075 -0.000011 0.001011 -0.028755 0.005012 -0.005602 9 H -0.000072 -0.000011 0.001038 -0.029894 -0.005829 0.005028 10 H -0.000044 0.000016 0.002861 -0.030147 -0.000051 -0.000211 11 C 0.367288 -0.070812 -0.101431 0.006511 0.000188 0.000167 12 H -0.021034 0.001228 0.002845 -0.000122 -0.000020 0.000003 13 H -0.020514 0.001055 0.002742 -0.000118 0.000002 -0.000017 14 H -0.023928 0.003699 0.003473 -0.000195 0.000012 0.000010 7 8 9 10 11 12 1 C 0.005312 -0.000075 -0.000072 -0.000044 0.367288 -0.021034 2 O 0.001017 -0.000011 -0.000011 0.000016 -0.070812 0.001228 3 O -0.044681 0.001011 0.001038 0.002861 -0.101431 0.002845 4 C 0.368680 -0.028755 -0.029894 -0.030147 0.006511 -0.000122 5 H -0.040237 0.005012 -0.005829 -0.000051 0.000188 -0.000020 6 H -0.038608 -0.005602 0.005028 -0.000211 0.000167 0.000003 7 C 5.096565 0.374891 0.371748 0.365725 -0.000162 -0.000021 8 H 0.374891 0.542660 -0.030742 -0.026544 -0.000015 0.000003 9 H 0.371748 -0.030742 0.563492 -0.028084 -0.000016 0.000002 10 H 0.365725 -0.026544 -0.028084 0.564160 0.000006 0.000000 11 C -0.000162 -0.000015 -0.000016 0.000006 5.248921 0.354822 12 H -0.000021 0.000003 0.000002 0.000000 0.354822 0.537341 13 H -0.000019 0.000002 0.000003 0.000000 0.358425 -0.024683 14 H 0.000002 0.000000 0.000000 0.000000 0.359082 -0.023274 13 14 1 C -0.020514 -0.023928 2 O 0.001055 0.003699 3 O 0.002742 0.003473 4 C -0.000118 -0.000195 5 H 0.000002 0.000012 6 H -0.000017 0.000010 7 C -0.000019 0.000002 8 H 0.000002 0.000000 9 H 0.000003 0.000000 10 H 0.000000 0.000000 11 C 0.358425 0.359082 12 H -0.024683 -0.023274 13 H 0.516951 -0.021713 14 H -0.021713 0.521074 Mulliken atomic charges: 1 1 C 0.601569 2 O -0.469099 3 O -0.451592 4 C -0.031510 5 H 0.151765 6 H 0.165684 7 C -0.460211 8 H 0.168164 9 H 0.153337 10 H 0.152314 11 C -0.522974 12 H 0.172910 13 H 0.187884 14 H 0.181759 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.601569 2 O -0.469099 3 O -0.451592 4 C 0.285939 5 H 0.000000 6 H 0.000000 7 C 0.013604 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.019579 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.140221 2 O -0.691903 3 O -0.896478 4 C 0.552876 5 H -0.056309 6 H -0.045383 7 C 0.052050 8 H -0.003520 9 H -0.015255 10 H -0.016089 11 C -0.071759 12 H 0.014086 13 H 0.025347 14 H 0.012117 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.140221 2 O -0.691903 3 O -0.896478 4 C 0.451183 5 H 0.000000 6 H 0.000000 7 C 0.017185 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.020209 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 721.9185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0138 Y= -1.6797 Z= 0.1847 Tot= 1.9706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6396 YY= -39.7761 ZZ= -35.1604 XY= 4.7957 XZ= 0.0560 YZ= -0.0621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2191 YY= -3.9174 ZZ= 0.6983 XY= 4.7957 XZ= 0.0560 YZ= -0.0621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3355 YYY= -2.9230 ZZZ= 0.3787 XYY= 3.1848 XXY= -3.4533 XXZ= 0.7700 XZZ= -1.4171 YZZ= 0.2617 YYZ= 0.3038 XYZ= 0.0778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.3568 YYYY= -183.2806 ZZZZ= -51.3443 XXXY= 5.6198 XXXZ= 0.6473 YYYX= 4.0288 YYYZ= -0.1781 ZZZX= 0.1057 ZZZY= -0.1742 XXYY= -151.6404 XXZZ= -126.2836 YYZZ= -34.6848 XXYZ= -0.5973 YYXZ= -0.0137 ZZXY= -0.8420 N-N= 2.428522500284D+02 E-N=-1.204072422540D+03 KE= 3.048997666721D+02 Exact polarizability: 58.683 0.492 48.172 -0.033 0.049 37.825 Approx polarizability: 66.644 -3.714 74.338 -0.047 0.064 52.663 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040717 -0.000122033 0.000482381 2 8 -0.000016176 0.000049044 -0.000621915 3 8 -0.000028422 -0.000021743 -0.000507693 4 6 0.000048469 0.000026401 0.000660879 5 1 -0.000060024 0.000121416 -0.000118555 6 1 0.000075016 -0.000131595 -0.000157625 7 6 0.000017633 0.000052715 0.000191543 8 1 0.000026429 0.000151514 -0.000115337 9 1 -0.000029844 -0.000169791 -0.000135699 10 1 0.000001328 -0.000026246 0.000137287 11 6 0.000043809 0.000099980 0.000103843 12 1 0.000057700 -0.000130538 -0.000038942 13 1 -0.000083555 0.000127341 -0.000031246 14 1 -0.000011647 -0.000026464 0.000151079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660879 RMS 0.000198479 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= 2 J= 1 Difference= 8.5926377267D-05 Isotropic polarizability= 48.23 Bohr**3. 1 2 3 1 0.586870D+02 2 0.492603D+00 0.481712D+02 3 -0.579165D-02 -0.595621D-02 0.378258D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.2208424318D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 32 D= 3.3022322206D-04 Max difference in off-diagonal hyperpolarizabilities= 6.6666846555D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.667420D+01 K= 2 block: 1 2 1 0.490549D+02 2 0.188193D+02 -0.206540D+02 K= 3 block: 1 2 3 1 -0.315795D+00 2 0.214368D+00 -0.373303D+00 3 0.146487D+02 -0.292752D+02 0.630869D+00 Full mass-weighted force constant matrix: Low frequencies --- -13.9552 -2.5310 -0.0006 0.0003 0.0004 12.3230 Low frequencies --- 55.7242 67.4669 152.8757 Diagonal vibrational polarizability: 15.7945664 3.5155922 14.1012703 Diagonal vibrational hyperpolarizability: 18.7940126 -15.8582750 0.5272795 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 -- 55.6607 67.1777 152.8706 Red. masses -- 1.0727 2.9186 1.8562 Frc consts -- 0.0020 0.0078 0.0256 IR Inten -- 0.8847 0.0627 4.0229 Raman Activ -- 0.0272 0.3530 0.0110 Depolar (P) -- 0.7495 0.7500 0.7500 Depolar (U) -- 0.8568 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.06 2 8 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.06 3 8 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 0.17 4 6 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 -0.09 5 1 0.02 -0.09 -0.12 0.15 -0.16 -0.32 -0.08 -0.19 -0.23 6 1 -0.02 0.09 -0.12 -0.15 0.16 -0.32 0.08 0.19 -0.23 7 6 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.03 8 1 -0.01 0.09 0.11 -0.14 0.18 0.32 0.18 0.31 0.18 9 1 0.01 -0.09 0.11 0.14 -0.18 0.32 -0.18 -0.31 0.18 10 1 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 -0.43 11 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.14 12 1 -0.30 0.37 -0.31 0.11 -0.19 0.19 0.20 -0.03 -0.10 13 1 0.30 -0.38 -0.30 -0.11 0.19 0.19 -0.20 0.03 -0.10 14 1 0.00 0.00 0.51 0.00 0.00 -0.17 0.00 0.00 -0.37 4 5 6 A A A Frequencies -- 192.4602 266.1529 368.4853 Red. masses -- 3.2463 1.2705 3.8444 Frc consts -- 0.0708 0.0530 0.3076 IR Inten -- 5.0388 1.0659 9.5671 Raman Activ -- 0.2789 0.0083 2.8383 Depolar (P) -- 0.6461 0.7500 0.3181 Depolar (U) -- 0.7850 0.8571 0.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 0.00 0.00 0.04 0.07 -0.02 0.00 2 8 -0.18 0.05 0.00 0.00 0.00 0.01 0.26 0.01 0.00 3 8 0.02 0.18 0.00 0.00 0.00 0.09 0.01 -0.04 0.00 4 6 0.10 0.06 0.00 0.00 0.00 -0.10 -0.17 0.12 0.00 5 1 0.20 0.06 -0.01 -0.04 -0.13 -0.19 -0.23 0.11 0.00 6 1 0.20 0.06 0.01 0.04 0.13 -0.19 -0.22 0.11 0.00 7 6 -0.08 -0.21 0.00 0.00 0.00 -0.01 -0.30 0.02 0.00 8 1 -0.25 -0.22 0.00 -0.33 -0.32 -0.22 -0.47 0.00 -0.01 9 1 -0.25 -0.22 0.00 0.33 0.32 -0.22 -0.47 0.00 0.01 10 1 0.09 -0.44 0.00 0.00 0.00 0.57 -0.16 -0.19 0.00 11 6 0.16 -0.12 0.00 0.00 0.00 -0.03 0.13 -0.06 0.00 12 1 0.30 -0.11 0.00 0.06 0.01 -0.03 0.22 -0.05 0.00 13 1 0.30 -0.11 0.00 -0.06 -0.02 -0.03 0.22 -0.05 0.00 14 1 0.06 -0.33 0.00 0.00 0.00 -0.09 0.06 -0.19 0.00 7 8 9 A A A Frequencies -- 427.9747 602.9172 638.6974 Red. masses -- 2.7533 2.7210 4.6896 Frc consts -- 0.2971 0.5828 1.1271 IR Inten -- 0.8147 5.5415 6.1458 Raman Activ -- 0.4223 1.3927 7.9773 Depolar (P) -- 0.6717 0.7495 0.3263 Depolar (U) -- 0.8036 0.8568 0.4921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 0.00 0.00 0.00 0.34 -0.16 0.00 -0.01 2 8 0.04 0.15 0.00 0.00 0.00 -0.12 0.24 0.06 0.00 3 8 -0.14 -0.05 0.00 0.00 0.00 -0.12 -0.07 0.15 0.00 4 6 -0.08 -0.19 0.00 0.00 0.00 -0.01 0.11 0.11 0.00 5 1 -0.08 -0.17 0.01 0.04 0.10 0.06 0.18 0.11 0.00 6 1 -0.08 -0.17 -0.01 -0.04 -0.10 0.06 0.18 0.11 0.00 7 6 0.07 0.03 0.00 0.00 0.00 0.01 0.10 -0.03 0.00 8 1 0.28 0.05 0.01 0.00 0.02 0.02 0.07 -0.03 0.00 9 1 0.28 0.05 -0.01 0.00 -0.02 0.02 0.07 -0.03 0.00 10 1 -0.13 0.31 0.00 0.00 0.00 -0.01 0.15 -0.09 0.00 11 6 0.14 -0.07 0.00 0.00 0.00 0.03 -0.28 -0.27 0.00 12 1 0.40 -0.05 0.01 0.44 0.35 -0.19 -0.18 -0.26 0.00 13 1 0.39 -0.05 -0.01 -0.45 -0.36 -0.19 -0.17 -0.26 0.00 14 1 -0.05 -0.44 0.00 0.00 0.00 -0.32 -0.39 -0.47 0.00 10 11 12 A A A Frequencies -- 818.8705 867.3891 953.0906 Red. masses -- 1.0920 2.4721 4.6973 Frc consts -- 0.4314 1.0958 2.5140 IR Inten -- 0.6062 8.8097 5.2337 Raman Activ -- 0.1900 9.5322 1.7792 Depolar (P) -- 0.7500 0.3368 0.2225 Depolar (U) -- 0.8571 0.5039 0.3640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.06 0.00 0.13 0.15 0.00 2 8 0.00 0.00 0.00 0.05 -0.08 0.00 -0.08 0.19 0.00 3 8 0.00 0.00 -0.02 -0.01 0.24 0.00 0.27 -0.10 0.00 4 6 0.00 0.00 0.07 -0.07 -0.13 0.00 0.07 -0.15 0.00 5 1 0.25 -0.38 -0.23 0.15 -0.08 0.01 0.16 -0.14 -0.01 6 1 -0.25 0.38 -0.23 0.15 -0.08 -0.01 0.16 -0.14 0.01 7 6 0.00 0.00 0.04 -0.10 -0.05 0.00 -0.21 0.07 0.00 8 1 0.32 -0.29 -0.19 0.30 0.03 0.04 -0.08 0.12 0.03 9 1 -0.32 0.29 -0.19 0.30 0.03 -0.04 -0.08 0.12 -0.03 10 1 0.00 0.00 -0.18 -0.48 0.48 0.00 -0.40 0.33 0.00 11 6 0.00 0.00 0.00 0.05 -0.02 0.00 -0.15 -0.18 0.00 12 1 0.01 0.01 -0.01 -0.17 -0.02 -0.02 -0.32 -0.19 -0.01 13 1 -0.01 -0.01 -0.01 -0.17 -0.02 0.02 -0.32 -0.19 0.01 14 1 0.00 0.00 -0.01 0.20 0.28 0.00 -0.12 -0.09 0.00 13 14 15 A A A Frequencies -- 1021.8677 1075.9950 1082.8059 Red. masses -- 1.6421 1.7577 3.2638 Frc consts -- 1.0103 1.1990 2.2546 IR Inten -- 4.7863 7.3620 103.9925 Raman Activ -- 1.4509 0.7851 2.8006 Depolar (P) -- 0.2647 0.7500 0.7310 Depolar (U) -- 0.4186 0.8571 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.00 0.00 0.00 0.20 0.02 0.01 0.00 2 8 -0.01 0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.00 3 8 -0.03 0.02 0.00 0.00 0.00 -0.03 0.23 0.10 0.00 4 6 -0.11 0.00 0.00 0.00 0.00 0.00 -0.29 -0.03 0.00 5 1 -0.26 0.00 0.01 0.02 0.01 0.00 -0.36 0.03 0.03 6 1 -0.26 0.00 -0.01 -0.01 -0.01 0.00 -0.36 0.03 -0.03 7 6 0.10 -0.01 0.00 0.00 0.00 0.00 0.11 -0.09 0.00 8 1 -0.05 -0.07 -0.03 0.01 -0.01 -0.01 0.14 -0.14 -0.03 9 1 -0.05 -0.07 0.03 -0.01 0.01 -0.01 0.14 -0.14 0.03 10 1 0.27 -0.25 0.00 0.00 0.00 -0.01 0.14 -0.13 0.00 11 6 0.06 -0.13 0.00 0.00 0.00 -0.16 -0.12 0.06 0.00 12 1 -0.41 -0.11 -0.06 -0.40 -0.47 0.16 0.25 0.01 0.07 13 1 -0.41 -0.10 0.06 0.40 0.48 0.16 0.26 0.03 -0.06 14 1 0.34 0.42 0.00 0.00 0.00 0.34 -0.36 -0.42 0.01 16 17 18 A A A Frequencies -- 1148.7531 1193.4967 1286.7031 Red. masses -- 2.1852 1.5382 3.7950 Frc consts -- 1.6990 1.2909 3.7018 IR Inten -- 17.5718 4.5276 421.3877 Raman Activ -- 6.1803 1.7677 0.4130 Depolar (P) -- 0.1733 0.7500 0.1834 Depolar (U) -- 0.2954 0.8571 0.3099 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 0.00 0.01 0.42 0.02 0.00 2 8 -0.02 0.05 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 3 8 -0.01 -0.11 0.00 0.00 0.00 -0.05 -0.19 0.05 0.00 4 6 -0.03 0.22 0.00 0.00 0.00 0.17 0.08 0.01 0.00 5 1 -0.04 0.21 -0.02 -0.23 -0.47 -0.14 -0.32 -0.06 0.00 6 1 -0.04 0.21 0.02 0.23 0.47 -0.14 -0.32 -0.06 0.00 7 6 -0.02 -0.19 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 8 1 0.51 -0.04 0.08 -0.27 0.28 0.11 -0.01 0.03 0.02 9 1 0.51 -0.04 -0.08 0.27 -0.28 0.11 -0.01 0.03 -0.02 10 1 -0.37 0.34 0.00 0.00 0.00 0.23 -0.01 0.01 0.00 11 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.10 0.04 0.00 12 1 -0.06 -0.02 -0.01 -0.01 0.00 0.00 0.02 -0.20 0.17 13 1 -0.06 -0.02 0.01 0.01 0.00 0.00 0.02 -0.21 -0.17 14 1 0.04 0.04 0.00 0.00 0.00 0.00 -0.38 -0.50 0.00 19 20 21 A A A Frequencies -- 1306.4659 1409.8111 1426.7421 Red. masses -- 1.1038 1.2523 1.3801 Frc consts -- 1.1101 1.4665 1.6551 IR Inten -- 0.5056 12.9566 40.6974 Raman Activ -- 12.0078 4.2153 2.3699 Depolar (P) -- 0.7500 0.6351 0.7334 Depolar (U) -- 0.8571 0.7768 0.8462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.08 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 3 8 0.00 0.00 0.03 -0.01 -0.02 0.00 0.03 0.01 0.00 4 6 0.00 0.00 0.02 -0.11 0.02 0.00 0.06 -0.01 0.00 5 1 0.65 0.06 0.01 0.48 0.00 -0.05 -0.26 0.03 0.04 6 1 -0.65 -0.06 0.01 0.48 0.00 0.05 -0.26 0.03 -0.04 7 6 0.00 0.00 -0.08 -0.01 0.05 0.00 0.05 -0.05 0.00 8 1 -0.17 0.18 0.05 0.13 -0.10 -0.10 -0.22 0.09 0.11 9 1 0.17 -0.18 0.05 0.13 -0.10 0.10 -0.22 0.10 -0.11 10 1 0.00 0.00 0.11 0.17 -0.21 0.00 -0.20 0.27 0.00 11 6 0.00 0.00 0.00 0.06 0.06 0.00 0.10 0.08 0.00 12 1 0.00 0.00 0.00 -0.27 -0.19 0.14 -0.37 -0.21 0.16 13 1 0.00 0.00 0.00 -0.26 -0.20 -0.14 -0.37 -0.21 -0.16 14 1 0.00 0.00 0.00 -0.13 -0.31 0.00 -0.14 -0.37 0.00 22 23 24 A A A Frequencies -- 1452.1797 1501.1779 1505.6187 Red. masses -- 1.4008 1.0526 1.0466 Frc consts -- 1.7405 1.3976 1.3979 IR Inten -- 4.8966 12.5425 7.8408 Raman Activ -- 6.5909 15.2386 17.0313 Depolar (P) -- 0.7230 0.7295 0.7500 Depolar (U) -- 0.8392 0.8436 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 2 8 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.33 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.33 0.00 0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.46 0.05 0.09 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.46 0.05 -0.09 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.24 0.44 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.03 -0.02 0.00 -0.04 0.03 0.00 0.00 0.00 0.06 12 1 0.10 0.03 -0.03 0.22 -0.46 0.38 -0.48 0.06 -0.06 13 1 0.10 0.03 0.03 0.23 -0.47 -0.37 0.47 -0.06 -0.05 14 1 0.03 0.09 0.00 0.16 0.39 -0.01 0.00 -0.01 -0.73 25 26 27 A A A Frequencies -- 1516.7109 1527.1546 1547.3650 Red. masses -- 1.0401 1.0500 1.0842 Frc consts -- 1.4098 1.4428 1.5294 IR Inten -- 5.2917 2.2457 4.6547 Raman Activ -- 19.9421 24.0581 1.0195 Depolar (P) -- 0.7500 0.7500 0.7015 Depolar (U) -- 0.8571 0.8571 0.8246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 -0.02 -0.02 0.03 0.00 -0.02 -0.07 0.00 5 1 -0.02 0.04 0.00 0.03 -0.30 -0.23 0.10 0.46 0.36 6 1 0.02 -0.04 0.00 0.03 -0.30 0.23 0.10 0.46 -0.36 7 6 0.00 0.00 -0.05 -0.01 -0.05 0.00 -0.01 -0.02 0.00 8 1 0.47 0.14 0.05 0.06 0.45 0.34 0.02 0.28 0.21 9 1 -0.47 -0.14 0.05 0.06 0.45 -0.34 0.02 0.28 -0.21 10 1 0.00 0.00 0.71 0.14 -0.23 0.00 0.10 -0.16 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1831.6525 3060.9707 3070.9241 Red. masses -- 10.8846 1.0354 1.0382 Frc consts -- 21.5154 5.7155 5.7687 IR Inten -- 228.7835 16.7047 0.5215 Raman Activ -- 3.1888 108.6362 150.3116 Depolar (P) -- 0.3598 0.0085 0.0171 Depolar (U) -- 0.5292 0.0168 0.0336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.06 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 1 -0.13 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.09 -0.13 6 1 -0.13 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.09 0.13 7 6 -0.01 -0.01 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 8 1 0.03 -0.02 -0.01 0.01 -0.32 0.46 0.00 -0.01 0.02 9 1 0.03 -0.02 0.01 0.01 -0.32 -0.46 0.00 -0.01 -0.02 10 1 -0.04 0.04 0.00 0.49 0.36 0.00 -0.01 -0.01 0.00 11 6 -0.02 -0.07 0.00 0.00 0.00 0.00 0.02 0.05 0.00 12 1 -0.05 -0.16 0.08 0.00 0.01 0.01 0.06 -0.36 -0.50 13 1 -0.04 -0.16 -0.08 0.00 0.01 -0.01 0.05 -0.36 0.52 14 1 0.11 0.25 0.00 0.01 0.00 0.00 -0.35 0.19 0.00 31 32 33 A A A Frequencies -- 3072.6994 3110.3839 3131.4527 Red. masses -- 1.0571 1.1080 1.1018 Frc consts -- 5.8801 6.3159 6.3655 IR Inten -- 19.1511 7.1031 26.5137 Raman Activ -- 45.3732 89.1005 73.7127 Depolar (P) -- 0.1639 0.7500 0.7101 Depolar (U) -- 0.2816 0.8571 0.8305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.06 0.00 0.00 0.00 0.09 0.00 -0.01 0.00 5 1 0.04 -0.38 0.56 -0.04 0.37 -0.51 -0.01 0.05 -0.07 6 1 0.04 -0.38 -0.56 0.04 -0.37 -0.51 -0.01 0.05 0.07 7 6 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.08 0.00 8 1 0.00 0.03 -0.04 0.01 -0.18 0.25 -0.02 0.24 -0.35 9 1 0.00 0.03 0.04 -0.01 0.18 0.25 -0.02 0.24 0.35 10 1 0.06 0.05 0.00 0.00 0.00 -0.01 0.64 0.46 0.00 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.09 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.08 0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3132.9193 3140.7040 3182.7039 Red. masses -- 1.1006 1.1052 1.1032 Frc consts -- 6.3648 6.4234 6.5840 IR Inten -- 6.5078 42.2145 8.2381 Raman Activ -- 58.8511 18.4657 66.6222 Depolar (P) -- 0.7498 0.7500 0.6653 Depolar (U) -- 0.8570 0.8571 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.02 0.18 -0.25 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 -0.18 -0.25 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 -0.02 0.38 -0.51 0.00 0.00 0.00 9 1 0.00 0.01 0.01 0.02 -0.38 -0.51 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.09 0.00 0.00 0.00 0.07 -0.06 0.00 12 1 0.07 -0.43 -0.56 0.00 -0.01 -0.01 -0.02 0.16 0.23 13 1 -0.06 0.41 -0.56 0.00 0.01 -0.01 -0.01 0.15 -0.23 14 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.81 0.42 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 215.52994 868.309411050.08040 X 0.99955 0.03005 -0.00001 Y -0.03005 0.99955 -0.00005 Z 0.00001 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40186 0.09975 0.08248 Rotational constants (GHZ): 8.37351 2.07845 1.71867 Zero-point vibrational energy 311920.3 (Joules/Mol) 74.55074 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.08 96.65 219.95 276.91 382.93 (Kelvin) 530.17 615.76 867.46 918.94 1178.17 1247.98 1371.28 1470.24 1548.11 1557.91 1652.80 1717.17 1851.28 1879.71 2028.40 2052.76 2089.36 2159.86 2166.25 2182.21 2197.23 2226.31 2635.34 4404.05 4418.37 4420.92 4475.14 4505.46 4507.57 4518.77 4579.20 Zero-point correction= 0.118804 (Hartree/Particle) Thermal correction to Energy= 0.126227 Thermal correction to Enthalpy= 0.127172 Thermal correction to Gibbs Free Energy= 0.086719 Sum of electronic and zero-point Energies= -307.588635 Sum of electronic and thermal Energies= -307.581212 Sum of electronic and thermal Enthalpies= -307.580268 Sum of electronic and thermal Free Energies= -307.620721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.209 24.273 85.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.777 Vibrational 77.431 18.312 19.024 Vibration 1 0.596 1.975 4.605 Vibration 2 0.598 1.970 4.234 Vibration 3 0.619 1.899 2.636 Vibration 4 0.634 1.850 2.204 Vibration 5 0.672 1.735 1.621 Vibration 6 0.741 1.537 1.086 Vibration 7 0.789 1.409 0.865 Vibration 8 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.129474D-39 -39.887817 -91.845092 Total V=0 0.573054D+15 14.758195 33.982001 Vib (Bot) 0.251228D-52 -52.599933 -121.115821 Vib (Bot) 1 0.371183D+01 0.569588 1.311526 Vib (Bot) 2 0.307126D+01 0.487317 1.122089 Vib (Bot) 3 0.132530D+01 0.122314 0.281639 Vib (Bot) 4 0.103897D+01 0.016603 0.038229 Vib (Bot) 5 0.727545D+00 -0.138140 -0.318079 Vib (Bot) 6 0.494584D+00 -0.305760 -0.704038 Vib (Bot) 7 0.407766D+00 -0.389589 -0.897061 Vib (Bot) 8 0.246919D+00 -0.607446 -1.398696 Vib (V=0) 0.111194D+03 2.046080 4.711272 Vib (V=0) 1 0.424536D+01 0.627914 1.445826 Vib (V=0) 2 0.361170D+01 0.557711 1.284178 Vib (V=0) 3 0.191648D+01 0.282505 0.650491 Vib (V=0) 4 0.165302D+01 0.218278 0.502604 Vib (V=0) 5 0.138279D+01 0.140757 0.324105 Vib (V=0) 6 0.120329D+01 0.080369 0.185058 Vib (V=0) 7 0.114519D+01 0.058879 0.135573 Vib (V=0) 8 0.105765D+01 0.024340 0.056046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511567 17.296023 Rotational 0.158690D+06 5.200549 11.974706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054820 -0.000001612 -0.000115286 2 8 -0.000009500 0.000004478 0.000050137 3 8 -0.000032363 -0.000003676 -0.000018439 4 6 0.000053266 0.000002051 0.000028414 5 1 0.000006166 -0.000027960 -0.000009154 6 1 0.000006407 0.000026731 -0.000009696 7 6 0.000022742 -0.000000327 0.000043182 8 1 -0.000002429 -0.000001237 -0.000005668 9 1 -0.000002952 0.000001309 -0.000005999 10 1 -0.000002087 0.000000349 -0.000025643 11 6 0.000055600 -0.000004107 0.000086238 12 1 -0.000014707 0.000000821 0.000006189 13 1 -0.000013019 0.000004114 0.000001935 14 1 -0.000012304 -0.000000934 -0.000026210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115286 RMS 0.000031124 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000055( 1) -0.000002( 15) -0.000115( 29) 2 O -0.000009( 2) 0.000004( 16) 0.000050( 30) 3 O -0.000032( 3) -0.000004( 17) -0.000018( 31) 4 C 0.000053( 4) 0.000002( 18) 0.000028( 32) 5 H 0.000006( 5) -0.000028( 19) -0.000009( 33) 6 H 0.000006( 6) 0.000027( 20) -0.000010( 34) 7 C 0.000023( 7) 0.000000( 21) 0.000043( 35) 8 H -0.000002( 8) -0.000001( 22) -0.000006( 36) 9 H -0.000003( 9) 0.000001( 23) -0.000006( 37) 10 H -0.000002( 10) 0.000000( 24) -0.000026( 38) 11 C 0.000056( 11) -0.000004( 25) 0.000086( 39) 12 H -0.000015( 12) 0.000001( 26) 0.000006( 40) 13 H -0.000013( 13) 0.000004( 27) 0.000002( 41) 14 H -0.000012( 14) -0.000001( 28) -0.000026( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000115286 RMS 0.000031124 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 --- 0.00013 0.00081 0.00172 0.00464 0.00617 Eigenvalues --- 0.02103 0.02540 0.03091 0.03969 0.05338 Eigenvalues --- 0.06006 0.07836 0.08639 0.09230 0.10499 Eigenvalues --- 0.11125 0.11917 0.12426 0.15195 0.16539 Eigenvalues --- 0.18807 0.22724 0.29689 0.30048 0.43192 Eigenvalues --- 0.47315 0.61302 0.66491 0.71733 0.76180 Eigenvalues --- 0.77375 0.81813 0.85848 0.89174 0.90449 Eigenvalues --- 1.69201 Angle between quadratic step and forces= 87.84 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000249 -0.000005 -1.553013 -0.000485 1.552920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91508 -0.00005 0.00000 -0.00011 -0.00011 -1.91519 Y1 0.00256 0.00000 0.00000 -0.00003 0.00064 0.00320 Z1 0.51348 -0.00012 0.00000 -0.00019 -0.00022 0.51326 X2 -1.94846 -0.00001 0.00000 -0.00021 -0.00024 -1.94869 Y2 0.00413 0.00000 0.00000 0.00382 0.00561 0.00974 Z2 2.80276 0.00005 0.00000 -0.00012 -0.00015 2.80261 X3 0.23391 -0.00003 0.00000 0.00003 0.00003 0.23395 Y3 0.00039 0.00000 0.00000 -0.00269 -0.00289 -0.00250 Z3 -0.87173 -0.00002 0.00000 -0.00004 -0.00004 -0.87177 X4 2.56734 0.00005 0.00000 0.00024 0.00023 2.56757 Y4 -0.00117 0.00000 0.00000 0.00045 0.00073 -0.00044 Z4 0.54986 0.00003 0.00000 0.00011 0.00013 0.54999 X5 2.60564 0.00001 0.00000 -0.00045 -0.00031 2.60533 Y5 1.66786 -0.00003 0.00000 0.00224 0.00310 1.67096 Z5 1.77215 -0.00001 0.00000 -0.00244 -0.00324 1.76891 X6 2.60231 0.00001 0.00000 0.00086 0.00068 2.60299 Y6 -1.66890 0.00003 0.00000 0.00245 0.00332 -1.66558 Z6 1.77404 -0.00001 0.00000 0.00268 0.00350 1.77754 X7 4.72611 0.00002 0.00000 0.00020 0.00021 4.72633 Y7 -0.00437 0.00000 0.00000 -0.00163 -0.00247 -0.00684 Z7 -1.33707 0.00004 0.00000 0.00010 0.00014 -1.33693 X8 4.65033 0.00000 0.00000 0.00076 0.00062 4.65095 Y8 -1.68201 0.00000 0.00000 -0.00354 -0.00496 -1.68697 Z8 -2.54533 -0.00001 0.00000 0.00270 0.00356 -2.54178 X9 4.65387 0.00000 0.00000 -0.00072 -0.00054 4.65332 Y9 1.67221 0.00000 0.00000 -0.00362 -0.00505 1.66716 Z9 -2.54700 -0.00001 0.00000 -0.00264 -0.00341 -2.55041 X10 6.53665 0.00000 0.00000 0.00041 0.00041 6.53706 Y10 -0.00579 0.00000 0.00000 0.00077 0.00024 -0.00554 Z10 -0.33311 -0.00003 0.00000 -0.00035 -0.00030 -0.33341 X11 -4.21492 0.00006 0.00000 -0.00008 -0.00007 -4.21498 Y11 0.00039 0.00000 0.00000 -0.00029 -0.00022 0.00017 Z11 -1.18135 0.00009 0.00000 0.00017 0.00013 -1.18122 X12 -4.18694 -0.00001 0.00000 -0.00868 -0.00851 -4.19544 Y12 1.65390 0.00000 0.00000 0.00950 0.00897 1.66287 Z12 -2.42496 0.00001 0.00000 0.01280 0.01196 -2.41301 X13 -4.20688 -0.00001 0.00000 0.00805 0.00791 -4.19897 Y13 -1.67933 0.00000 0.00000 0.00923 0.00871 -1.67062 Z13 -2.39001 0.00000 0.00000 -0.01284 -0.01207 -2.40208 X14 -5.91938 -0.00001 0.00000 -0.00033 -0.00033 -5.91971 Y14 0.02146 0.00000 0.00000 -0.01653 -0.01574 0.00572 Z14 -0.02346 -0.00003 0.00000 0.00006 0.00001 -0.02345 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.015739 0.001800 NO RMS Displacement 0.004865 0.001200 NO Predicted change in Energy=-1.186779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8O2|PCUSER|14-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Ethyl acetate (CH3COOC2H5)||0,1|C ,-1.0134144872,0.0013545478,0.2717204428|O,-1.0310785621,0.0021850184, 1.4831558502|O,0.1237820983,0.0002072005,-0.4613018596|C,1.358575955,- 0.0006210443,0.2909731901|H,1.3788448721,0.8825926198,0.9377815759|H,1 .3770828396,-0.8831437217,0.9387798941|C,2.5009522587,-0.0023150051,-0 .7075483167|H,2.4608462006,-0.8900794374,-1.3469314539|H,2.4627199322, 0.8848958625,-1.347812649|H,3.4590466172,-0.0030627889,-0.1762720907|C ,-2.2304386944,0.0002079856,-0.6251437032|H,-2.2156312317,0.875205697, -1.2832357848|H,-2.2261855453,-0.8886605488,-1.2647381985|H,-3.1324021 667,0.0113556612,-0.0124128956||Version=x86-Win32-G03RevB.04|State=1-A |HF=-307.7074395|RMSD=3.613e-009|RMSF=3.112e-005|Dipole=0.3159951,-0.0 021599,-0.7043136|DipoleDeriv=1.8029105,-0.000122,-0.0572833,0.0001925 ,0.2543882,0.0019575,-0.5019898,0.002035,1.3631959,-0.7288051,0.000267 9,-0.0820924,0.0003225,-0.3267469,-0.0006758,0.2594244,-0.0009956,-1.0 200813,-1.7636031,0.0010118,0.1992696,0.0013075,-0.2705777,-0.000498,0 .2102531,-0.0002276,-0.6551492,0.9667227,-0.0004751,0.004694,-0.000749 2,0.3507788,0.0000236,0.2131795,-0.0001844,0.3410053,-0.0591325,0.0272 822,0.035213,-0.0099835,-0.0734574,-0.0849328,-0.0502782,-0.0705764,-0 .0199009,-0.0590797,-0.0273659,0.0353907,0.0099321,-0.0732954,0.084933 1,-0.0501244,0.0707139,-0.0201035,-0.0111692,0.0001236,0.0455206,0.000 1423,0.101257,-0.0000478,0.03058,-0.0000801,0.0661576,0.0574996,-0.025 0556,-0.0032471,-0.0007838,-0.066504,-0.0961039,0.0400793,-0.0825415,- 0.0191871,0.0575539,0.0248017,-0.0030695,0.000567,-0.0663581,0.0961485 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161,0.00011529,0.00000950,-0.00000448,-0.00005014,0.00003236,0.0000036 8,0.00001844,-0.00005327,-0.00000205,-0.00002841,-0.00000617,0.0000279 6,0.00000915,-0.00000641,-0.00002673,0.00000970,-0.00002274,0.00000033 ,-0.00004318,0.00000243,0.00000124,0.00000567,0.00000295,-0.00000131,0 .00000600,0.00000209,-0.00000035,0.00002564,-0.00005560,0.00000411,-0. 00008624,0.00001471,-0.00000082,-0.00000619,0.00001302,-0.00000411,-0. 00000194,0.00001230,0.00000093,0.00002621|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 30 minutes 45.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 16:05:40 2010.