Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2952. 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; ---------------- Acetic anhydride ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24498 -0.26286 0.03276 O -2.03649 -1.09649 -0.30499 O 0.09942 -0.67551 0.14079 C 1.17893 0.14656 -0.07832 O 1.10556 1.27025 -0.51096 C 2.4633 -0.56056 0.28093 H 2.88821 -0.08505 1.17201 H 3.18033 -0.42838 -0.53374 H 2.30643 -1.6213 0.47915 C -1.57623 1.14767 0.43643 H -1.23457 1.84615 -0.33137 H -1.06763 1.42358 1.36478 H -2.65767 1.21907 0.56078 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 -1.244979 -0.262864 0.032756 2 8 0 -2.036487 -1.096492 -0.304990 3 8 0 0.099422 -0.675505 0.140789 4 6 0 1.178930 0.146561 -0.078319 5 8 0 1.105562 1.270250 -0.510956 6 6 0 2.463299 -0.560557 0.280932 7 1 0 2.888209 -0.085050 1.172007 8 1 0 3.180329 -0.428382 -0.533741 9 1 0 2.306428 -1.621304 0.479145 10 6 0 -1.576225 1.147669 0.436430 11 1 0 -1.234566 1.846150 -0.331367 12 1 0 -1.067632 1.423584 1.364782 13 1 0 -2.657670 1.219066 0.560777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.198121 0.000000 3 O 1.410446 2.222174 0.000000 4 C 2.460752 3.454775 1.374459 0.000000 5 O 2.858514 3.939081 2.285400 1.206331 0.000000 6 C 3.728477 4.569311 2.370816 1.509530 2.412963 7 H 4.291008 5.239959 3.031399 2.130397 2.801256 8 H 4.464489 5.264396 3.163550 2.131564 2.681516 9 H 3.828461 4.444233 2.424850 2.169646 3.283818 10 C 1.504088 2.407863 2.493824 2.976250 2.846849 11 H 2.140242 3.050068 2.891574 2.962701 2.416632 12 H 2.156352 3.174524 2.695617 2.959792 2.874835 13 H 2.114384 2.548966 3.371549 4.034626 3.913202 6 7 8 9 10 6 C 0.000000 7 H 1.095751 0.000000 8 H 1.093295 1.764309 0.000000 9 H 1.090450 1.782864 1.792402 0.000000 10 C 4.388618 4.689546 5.103918 4.769070 0.000000 11 H 4.454364 4.794470 4.970488 5.021833 1.092757 12 H 4.192734 4.238138 5.007928 4.630332 1.093907 13 H 5.428600 5.729842 6.163951 5.719846 1.090909 11 12 13 11 H 0.000000 12 H 1.755947 0.000000 13 H 1.792869 1.793453 0.000000 Stoichiometry C4H6O3 Framework group C1[X(C4H6O3)] Deg. of freedom 33 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 -1.276261 -0.284437 0.007920 2 8 0 -2.067769 -1.118065 -0.329826 3 8 0 0.068140 -0.697078 0.115953 4 6 0 1.147648 0.124988 -0.103155 5 8 0 1.074280 1.248677 -0.535792 6 6 0 2.432017 -0.582130 0.256096 7 1 0 2.856927 -0.106623 1.147171 8 1 0 3.149047 -0.449955 -0.558577 9 1 0 2.275146 -1.642877 0.454309 10 6 0 -1.607507 1.126096 0.411594 11 1 0 -1.265848 1.824577 -0.356203 12 1 0 -1.098914 1.402011 1.339946 13 1 0 -2.688952 1.197493 0.535941 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942632 1.8575641 1.4839795 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.411783561975 -0.537508317052 0.014966735965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.411783561975 -0.537508317052 0.014966735965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.411783561975 -0.537508317052 0.014966735965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.411783561975 -0.537508317052 0.014966735965 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.907516728824 -2.112837111183 -0.623280706862 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 -3.907516728824 -2.112837111183 -0.623280706862 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 -3.907516728824 -2.112837111183 -0.623280706862 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.907516728824 -2.112837111183 -0.623280706862 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 0.128766234243 -1.317286498781 0.219119519391 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 0.128766234243 -1.317286498781 0.219119519391 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 0.128766234243 -1.317286498781 0.219119519391 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 0.128766234243 -1.317286498781 0.219119519391 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.168740530241 0.236193346034 -0.194934594360 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 2.168740530241 0.236193346034 -0.194934594360 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 2.168740530241 0.236193346034 -0.194934594360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.168740530241 0.236193346034 -0.194934594360 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 2.030094852584 2.359657799368 -1.012500039761 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 18 SP 3 bf 62 - 65 2.030094852584 2.359657799368 -1.012500039761 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 19 SP 1 bf 66 - 69 2.030094852584 2.359657799368 -1.012500039761 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 2.030094852584 2.359657799368 -1.012500039761 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 4.595846352877 -1.100065731826 0.483951408977 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 C6 Shell 22 SP 3 bf 77 - 80 4.595846352877 -1.100065731826 0.483951408977 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 C6 Shell 23 SP 1 bf 81 - 84 4.595846352877 -1.100065731826 0.483951408977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 4.595846352877 -1.100065731826 0.483951408977 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.398809778369 -0.201487632278 2.167839123761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.398809778369 -0.201487632278 2.167839123761 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.950836653198 -0.850291020126 -1.055557449723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.950836653198 -0.850291020126 -1.055557449723 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 4.299403361145 -3.104587094198 0.858519695160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 4.299403361145 -3.104587094198 0.858519695160 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 31 S 6 bf 97 - 97 -3.037748099582 2.128012681915 0.777800043350 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 C10 Shell 32 SP 3 bf 98 - 101 -3.037748099582 2.128012681915 0.777800043350 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 C10 Shell 33 SP 1 bf 102 - 105 -3.037748099582 2.128012681915 0.777800043350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 34 D 1 bf 106 - 111 -3.037748099582 2.128012681915 0.777800043350 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -2.392106314203 3.447950557877 -0.673126013096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -2.392106314203 3.447950557877 -0.673126013096 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -2.076646677501 2.649416581609 2.532131079228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -2.076646677501 2.649416581609 2.532131079228 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.081382994407 2.262933217459 1.012781818925 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.081382994407 2.262933217459 1.012781818925 0.1612777588D+00 0.1000000000D+01 There are 117 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6647314499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 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) (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) (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) = -381.726987508 A.U. after 15 cycles Convg = 0.4210D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 23 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 221 with in-core refinement. Isotropic polarizability for W= 0.000000 48.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21413 -19.15849 -19.15835 -10.34292 -10.33911 Alpha occ. eigenvalues -- -10.21029 -10.20525 -1.13114 -1.07101 -1.02533 Alpha occ. eigenvalues -- -0.78205 -0.75284 -0.66314 -0.52926 -0.50856 Alpha occ. eigenvalues -- -0.49563 -0.48855 -0.45581 -0.44665 -0.43496 Alpha occ. eigenvalues -- -0.42077 -0.40507 -0.38299 -0.37235 -0.32973 Alpha occ. eigenvalues -- -0.29865 -0.28295 Alpha virt. eigenvalues -- -0.03548 0.01256 0.09517 0.11814 0.13408 Alpha virt. eigenvalues -- 0.14091 0.15563 0.16974 0.17775 0.20354 Alpha virt. eigenvalues -- 0.24943 0.29400 0.31852 0.35639 0.47510 Alpha virt. eigenvalues -- 0.49490 0.52630 0.54384 0.55916 0.58064 Alpha virt. eigenvalues -- 0.59787 0.61577 0.65116 0.67403 0.69187 Alpha virt. eigenvalues -- 0.71586 0.75346 0.80915 0.83580 0.84732 Alpha virt. eigenvalues -- 0.86958 0.88727 0.89716 0.91603 0.93292 Alpha virt. eigenvalues -- 0.95265 0.98198 1.01536 1.05783 1.06620 Alpha virt. eigenvalues -- 1.10037 1.14004 1.19542 1.23602 1.33336 Alpha virt. eigenvalues -- 1.38973 1.40633 1.45896 1.52501 1.53800 Alpha virt. eigenvalues -- 1.59353 1.64817 1.71433 1.73670 1.77547 Alpha virt. eigenvalues -- 1.77846 1.79595 1.80204 1.85328 1.88232 Alpha virt. eigenvalues -- 1.89932 1.94788 1.97732 2.01868 2.06178 Alpha virt. eigenvalues -- 2.15433 2.18826 2.20303 2.23574 2.31485 Alpha virt. eigenvalues -- 2.33693 2.40011 2.41607 2.52866 2.58436 Alpha virt. eigenvalues -- 2.62515 2.68364 2.72159 2.85014 2.94650 Alpha virt. eigenvalues -- 2.96357 3.06914 3.19644 3.92992 4.01590 Alpha virt. eigenvalues -- 4.09489 4.16390 4.21936 4.41037 4.50764 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21413 -19.15849 -19.15835 -10.34292 -10.33911 1 1 C 1S -0.00001 -0.00002 -0.00002 -0.00060 0.99300 2 2S 0.00012 0.00035 -0.00008 -0.00020 0.04833 3 2PX 0.00039 0.00010 -0.00009 0.00007 0.00059 4 2PY -0.00024 0.00006 0.00004 -0.00008 -0.00083 5 2PZ 0.00004 0.00005 -0.00002 0.00000 -0.00016 6 3S -0.00128 -0.00310 0.00025 0.00013 -0.00734 7 3PX -0.00153 0.00253 0.00006 0.00092 -0.00087 8 3PY 0.00150 0.00327 0.00022 0.00132 -0.00614 9 3PZ 0.00005 0.00119 0.00005 0.00026 -0.00173 10 4XX 0.00029 -0.00048 -0.00008 0.00015 -0.00827 11 4YY 0.00007 -0.00054 -0.00002 -0.00003 -0.00855 12 4ZZ 0.00001 -0.00014 -0.00003 -0.00004 -0.00932 13 4XY -0.00017 -0.00055 0.00007 -0.00003 0.00036 14 4XZ 0.00003 -0.00021 -0.00001 -0.00003 0.00030 15 4YZ -0.00002 -0.00023 0.00000 0.00002 0.00033 16 2 O 1S -0.00004 0.99270 0.00067 -0.00005 -0.00010 17 2S 0.00004 0.02553 0.00002 -0.00020 0.00075 18 2PX -0.00002 0.00083 0.00000 0.00002 0.00003 19 2PY 0.00003 0.00087 0.00000 -0.00002 -0.00004 20 2PZ 0.00000 0.00035 0.00000 -0.00001 0.00001 21 3S 0.00034 0.01533 0.00001 0.00151 -0.00542 22 3PX 0.00026 0.00139 -0.00002 0.00015 -0.00226 23 3PY -0.00023 0.00135 -0.00003 0.00024 -0.00122 24 3PZ 0.00003 0.00059 0.00000 0.00015 -0.00072 25 4XX -0.00008 -0.00798 -0.00001 -0.00015 0.00008 26 4YY 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-0.00001 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00007 0.00013 0.00004 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00004 -0.00003 -0.00001 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00141 87 4ZZ -0.00013 0.00096 88 4XY 0.00000 0.00000 0.00069 89 4XZ 0.00000 0.00000 0.00000 0.00109 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 91 7 H 1S -0.00042 0.00271 0.00046 0.00126 0.00212 92 2S -0.00075 0.00239 0.00008 0.00026 0.00039 93 8 H 1S -0.00085 0.00196 0.00015 0.00352 0.00015 94 2S -0.00196 0.00187 0.00003 0.00064 0.00003 95 9 H 1S 0.00617 -0.00079 0.00038 0.00001 0.00048 96 2S 0.00485 -0.00171 0.00007 0.00000 0.00009 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.20866 92 2S 0.09487 0.11014 93 8 H 1S -0.00032 -0.00501 0.20895 94 2S -0.00459 -0.01141 0.09339 0.10932 95 9 H 1S -0.00039 -0.00546 -0.00041 -0.00535 0.20990 96 2S -0.00503 -0.01154 -0.00515 -0.01134 0.09451 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00002 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.11671 97 10 C 1S 0.00000 2.05107 98 2S 0.00000 -0.01160 0.30019 99 2PX 0.00000 0.00000 0.00000 0.42079 100 2PY 0.00000 0.00000 0.00000 0.00000 0.38450 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00002 -0.03589 0.24675 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.10801 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.11036 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 -0.00150 0.00047 0.00000 0.00000 107 4YY 0.00000 -0.00132 -0.00307 0.00000 0.00000 108 4ZZ 0.00000 -0.00151 0.00048 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 -0.00175 0.02855 0.00962 0.04016 113 2S -0.00001 -0.00041 0.00941 0.00429 0.02091 114 12 H 1S 0.00000 -0.00173 0.02796 0.02156 0.00614 115 2S 0.00000 -0.00057 0.01041 0.01240 0.00382 116 13 H 1S 0.00000 -0.00178 0.02879 0.09788 0.00033 117 2S 0.00000 -0.00040 0.00878 0.05524 0.00040 101 102 103 104 105 101 2PZ 0.40959 102 3S 0.00000 0.39273 103 3PX 0.00000 0.00000 0.09154 104 3PY 0.00000 0.00000 0.00000 0.10880 105 3PZ 0.11441 0.00000 0.00000 0.00000 0.10150 106 4XX 0.00000 0.00014 0.00000 0.00000 0.00000 107 4YY 0.00000 -0.00235 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00060 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.04840 0.03594 0.00567 0.02935 0.03462 113 2S 0.02484 -0.00112 0.00476 0.02375 0.02644 114 12 H 1S 0.07006 0.03307 0.01330 0.00369 0.04665 115 2S 0.04120 0.00004 0.01238 0.00389 0.04237 116 13 H 1S 0.00125 0.03744 0.06215 0.00018 0.00110 117 2S 0.00088 -0.00376 0.05113 0.00044 0.00125 106 107 108 109 110 106 4XX 0.00160 107 4YY -0.00020 0.00117 108 4ZZ -0.00010 -0.00003 0.00104 109 4XY 0.00000 0.00000 0.00000 0.00045 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00069 0.00012 0.00155 0.00067 0.00079 113 2S -0.00099 0.00038 0.00123 0.00011 0.00015 114 12 H 1S -0.00039 -0.00084 0.00333 0.00022 0.00262 115 2S -0.00070 -0.00156 0.00301 0.00004 0.00052 116 13 H 1S 0.00702 -0.00091 -0.00083 0.00003 0.00019 117 2S 0.00548 -0.00204 -0.00196 0.00001 0.00004 111 112 113 114 115 111 4YZ 0.00088 112 11 H 1S 0.00289 0.20640 113 2S 0.00050 0.08505 0.09906 114 12 H 1S 0.00048 -0.00029 -0.00503 0.20995 115 2S 0.00012 -0.00514 -0.01274 0.09900 0.12352 116 13 H 1S 0.00000 -0.00038 -0.00423 -0.00042 -0.00580 117 2S 0.00000 -0.00529 -0.00778 -0.00532 -0.01206 116 117 116 13 H 1S 0.21044 117 2S 0.09544 0.12102 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.73649 3 2PX 0.63116 4 2PY 0.75097 5 2PZ 0.52493 6 3S 0.30733 7 3PX 0.05251 8 3PY 0.10738 9 3PZ 0.24350 10 4XX 0.01841 11 4YY 0.01353 12 4ZZ -0.02395 13 4XY 0.02896 14 4XZ 0.01785 15 4YZ 0.01308 16 2 O 1S 1.99252 17 2S 0.91204 18 2PX 1.03062 19 2PY 1.01354 20 2PZ 0.82835 21 3S 1.01640 22 3PX 0.55884 23 3PY 0.52127 24 3PZ 0.52151 25 4XX -0.00772 26 4YY -0.00677 27 4ZZ -0.00672 28 4XY 0.00831 29 4XZ 0.00548 30 4YZ 0.00574 31 3 O 1S 1.99225 32 2S 0.90330 33 2PX 0.84510 34 2PY 1.03836 35 2PZ 1.04102 36 3S 0.97645 37 3PX 0.37674 38 3PY 0.59774 39 3PZ 0.67320 40 4XX 0.01658 41 4YY -0.00934 42 4ZZ -0.01245 43 4XY 0.00968 44 4XZ 0.00351 45 4YZ 0.00361 46 4 C 1S 1.99203 47 2S 0.73689 48 2PX 0.68123 49 2PY 0.70255 50 2PZ 0.53026 51 3S 0.29978 52 3PX 0.10205 53 3PY 0.03418 54 3PZ 0.24387 55 4XX -0.00004 56 4YY 0.01299 57 4ZZ -0.02156 58 4XY 0.04973 59 4XZ 0.01454 60 4YZ 0.02021 61 5 O 1S 1.99250 62 2S 0.90502 63 2PX 1.11148 64 2PY 0.91502 65 2PZ 0.85214 66 3S 1.03237 67 3PX 0.66389 68 3PY 0.43434 69 3PZ 0.53628 70 4XX -0.01375 71 4YY -0.00003 72 4ZZ -0.00782 73 4XY 0.00644 74 4XZ 0.00107 75 4YZ 0.00974 76 6 C 1S 1.99185 77 2S 0.67935 78 2PX 0.69927 79 2PY 0.73071 80 2PZ 0.72764 81 3S 0.65210 82 3PX 0.30607 83 3PY 0.34553 84 3PZ 0.37275 85 4XX -0.00181 86 4YY 0.00596 87 4ZZ 0.00481 88 4XY 0.00554 89 4XZ 0.00835 90 4YZ 0.00457 91 7 H 1S 0.51763 92 2S 0.28928 93 8 H 1S 0.51892 94 2S 0.28581 95 9 H 1S 0.52190 96 2S 0.28761 97 10 C 1S 1.99187 98 2S 0.67927 99 2PX 0.74135 100 2PY 0.69134 101 2PZ 0.72694 102 3S 0.64913 103 3PX 0.35586 104 3PY 0.29681 105 3PZ 0.36938 106 4XX 0.00771 107 4YY -0.00112 108 4ZZ 0.00492 109 4XY 0.00364 110 4XZ 0.00545 111 4YZ 0.00695 112 11 H 1S 0.51282 113 2S 0.26782 114 12 H 1S 0.52064 115 2S 0.30067 116 13 H 1S 0.52221 117 2S 0.29166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310937 0.626305 0.197906 -0.001776 -0.002710 0.002173 2 O 0.626305 7.923433 -0.079734 0.000272 -0.000064 -0.000245 3 O 0.197906 -0.079734 8.345599 0.233427 -0.071593 -0.094871 4 C -0.001776 0.000272 0.233427 4.313592 0.562332 0.356435 5 O -0.002710 -0.000064 -0.071593 0.562332 8.016985 -0.076381 6 C 0.002173 -0.000245 -0.094871 0.356435 -0.076381 5.269247 7 H -0.000068 0.000001 0.001359 -0.022754 -0.000579 0.364133 8 H -0.000058 0.000004 0.002119 -0.021275 0.000792 0.361682 9 H 0.000015 -0.000005 0.006791 -0.021949 0.002867 0.350805 10 C 0.339758 -0.081580 -0.090839 -0.000518 -0.002851 -0.000470 11 H -0.015463 0.000542 0.000486 0.000503 0.009520 0.000248 12 H -0.020835 0.001850 0.002425 -0.000035 -0.000211 -0.000083 13 H -0.021898 0.002606 0.002690 0.000470 0.000575 0.000018 7 8 9 10 11 12 1 C -0.000068 -0.000058 0.000015 0.339758 -0.015463 -0.020835 2 O 0.000001 0.000004 -0.000005 -0.081580 0.000542 0.001850 3 O 0.001359 0.002119 0.006791 -0.090839 0.000486 0.002425 4 C -0.022754 -0.021275 -0.021949 -0.000518 0.000503 -0.000035 5 O -0.000579 0.000792 0.002867 -0.002851 0.009520 -0.000211 6 C 0.364133 0.361682 0.350805 -0.000470 0.000248 -0.000083 7 H 0.508536 -0.021330 -0.022415 0.000033 -0.000002 0.000000 8 H -0.021330 0.505040 -0.022248 0.000011 -0.000003 0.000000 9 H -0.022415 -0.022248 0.515635 0.000019 -0.000008 0.000003 10 C 0.000033 0.000011 0.000019 5.313914 0.350131 0.353528 11 H -0.000002 -0.000003 -0.000008 0.350131 0.475568 -0.023199 12 H 0.000000 0.000000 0.000003 0.353528 -0.023199 0.531465 13 H -0.000001 0.000000 -0.000001 0.348361 -0.017687 -0.023598 13 1 C -0.021898 2 O 0.002606 3 O 0.002690 4 C 0.000470 5 O 0.000575 6 C 0.000018 7 H -0.000001 8 H 0.000000 9 H -0.000001 10 C 0.348361 11 H -0.017687 12 H -0.023598 13 H 0.522333 Mulliken atomic charges: 1 1 C 0.585713 2 O -0.393385 3 O -0.455764 4 C 0.601276 5 O -0.438682 6 C -0.532689 7 H 0.193088 8 H 0.195266 9 H 0.190491 10 C -0.529497 11 H 0.219364 12 H 0.178688 13 H 0.186131 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.585713 2 O -0.393385 3 O -0.455764 4 C 0.601276 5 O -0.438682 6 C 0.046155 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.054687 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.226784 2 O -0.704369 3 O -1.055970 4 C 1.214842 5 O -0.696869 6 C -0.089917 7 H 0.028034 8 H 0.028140 9 H 0.028820 10 C -0.109754 11 H 0.080468 12 H 0.025856 13 H 0.023935 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.226784 2 O -0.704369 3 O -1.055970 4 C 1.214842 5 O -0.696869 6 C -0.004923 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.020505 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 806.4664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7884 Y= 0.7637 Z= 1.5684 Tot= 2.4983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5957 YY= -44.3234 ZZ= -38.9780 XY= -7.6600 XZ= -0.3315 YZ= 0.9214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0366 YY= -3.6910 ZZ= 1.6544 XY= -7.6600 XZ= -0.3315 YZ= 0.9214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0033 YYY= -1.9722 ZZZ= -1.6102 XYY= -0.9003 XXY= 4.7597 XXZ= 4.3756 XZZ= 0.0515 YZZ= -0.2676 YYZ= 2.0994 XYZ= 3.1223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.1887 YYYY= -237.4101 ZZZZ= -69.6099 XXXY= -17.2718 XXXZ= -7.1587 YYYX= -2.4724 YYYZ= -2.3907 ZZZX= 1.8905 ZZZY= 0.5134 XXYY= -164.5493 XXZZ= -122.8135 YYZZ= -50.8389 XXYZ= -0.2958 YYXZ= 1.3589 ZZXY= 3.0889 N-N= 3.016647314499D+02 E-N=-1.496435522626D+03 KE= 3.783295130550D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21413 29.02293 2 (A)--O -19.15849 29.02688 3 (A)--O -19.15835 29.02661 4 (A)--O -10.34292 15.88760 5 (A)--O -10.33911 15.88818 6 (A)--O -10.21029 15.88050 7 (A)--O -10.20525 15.88042 8 (A)--O -1.13114 2.48241 9 (A)--O -1.07101 2.68473 10 (A)--O -1.02533 2.88350 11 (A)--O -0.78205 1.58061 12 (A)--O -0.75284 1.47857 13 (A)--O -0.66314 1.92432 14 (A)--O -0.52926 1.94186 15 (A)--O -0.50856 1.58464 16 (A)--O -0.49563 1.52330 17 (A)--O -0.48855 2.09297 18 (A)--O -0.45581 1.29364 19 (A)--O -0.44665 1.78457 20 (A)--O -0.43496 1.34730 21 (A)--O -0.42077 1.41212 22 (A)--O -0.40507 1.47071 23 (A)--O -0.38299 1.78401 24 (A)--O -0.37235 2.04342 25 (A)--O -0.32973 2.38653 26 (A)--O -0.29865 2.38507 27 (A)--O -0.28295 2.46736 28 (A)--V -0.03548 1.99651 29 (A)--V 0.01256 2.18103 30 (A)--V 0.09517 1.27360 31 (A)--V 0.11814 1.03389 32 (A)--V 0.13408 1.43968 33 (A)--V 0.14091 1.16424 34 (A)--V 0.15563 1.12196 35 (A)--V 0.16974 1.25588 36 (A)--V 0.17775 1.81885 37 (A)--V 0.20354 2.11076 38 (A)--V 0.24943 1.84481 39 (A)--V 0.29400 2.11998 40 (A)--V 0.31852 1.75298 41 (A)--V 0.35639 2.32272 42 (A)--V 0.47510 2.02624 43 (A)--V 0.49490 1.94184 44 (A)--V 0.52630 1.86150 45 (A)--V 0.54384 2.14462 46 (A)--V 0.55916 2.13953 47 (A)--V 0.58064 2.33608 48 (A)--V 0.59787 2.18126 49 (A)--V 0.61577 2.17175 50 (A)--V 0.65116 2.55960 51 (A)--V 0.67403 3.25847 52 (A)--V 0.69187 2.23273 53 (A)--V 0.71586 2.43219 54 (A)--V 0.75346 2.44274 55 (A)--V 0.80915 2.57400 56 (A)--V 0.83580 2.62581 57 (A)--V 0.84732 2.54859 58 (A)--V 0.86958 2.58317 59 (A)--V 0.88727 2.52312 60 (A)--V 0.89716 2.56640 61 (A)--V 0.91603 2.69220 62 (A)--V 0.93292 2.68543 63 (A)--V 0.95265 2.83401 64 (A)--V 0.98198 3.28819 65 (A)--V 1.01536 3.11951 66 (A)--V 1.05783 2.92626 67 (A)--V 1.06620 2.91793 68 (A)--V 1.10037 3.11586 69 (A)--V 1.14004 3.01301 70 (A)--V 1.19542 2.43895 71 (A)--V 1.23602 2.71351 72 (A)--V 1.33336 2.64364 73 (A)--V 1.38973 2.62317 74 (A)--V 1.40633 2.70965 75 (A)--V 1.45896 3.01954 76 (A)--V 1.52501 2.71570 77 (A)--V 1.53800 2.87568 78 (A)--V 1.59353 2.94182 79 (A)--V 1.64817 3.04296 80 (A)--V 1.71433 3.06255 81 (A)--V 1.73670 3.17119 82 (A)--V 1.77547 2.92402 83 (A)--V 1.77846 3.31793 84 (A)--V 1.79595 3.00416 85 (A)--V 1.80204 2.97073 86 (A)--V 1.85328 3.26763 87 (A)--V 1.88232 3.21802 88 (A)--V 1.89932 3.21377 89 (A)--V 1.94788 3.29879 90 (A)--V 1.97732 3.29728 91 (A)--V 2.01868 3.40625 92 (A)--V 2.06178 3.57447 93 (A)--V 2.15433 3.51679 94 (A)--V 2.18826 3.60908 95 (A)--V 2.20303 3.63556 96 (A)--V 2.23574 3.68541 97 (A)--V 2.31485 4.01276 98 (A)--V 2.33693 3.75688 99 (A)--V 2.40011 3.95861 100 (A)--V 2.41607 3.82708 101 (A)--V 2.52866 4.38732 102 (A)--V 2.58436 3.98522 103 (A)--V 2.62515 4.69793 104 (A)--V 2.68364 4.12200 105 (A)--V 2.72159 4.57015 106 (A)--V 2.85014 4.65613 107 (A)--V 2.94650 5.05603 108 (A)--V 2.96357 5.06176 109 (A)--V 3.06914 4.95338 110 (A)--V 3.19644 5.04091 111 (A)--V 3.92992 10.61528 112 (A)--V 4.01590 10.43445 113 (A)--V 4.09489 10.24480 114 (A)--V 4.16390 10.62620 115 (A)--V 4.21936 11.06293 116 (A)--V 4.41037 10.48987 117 (A)--V 4.50764 10.45287 Total kinetic energy from orbitals= 3.783295130550D+02 Exact polarizability: 62.696 2.088 48.853 1.453 -0.223 35.401 Approx polarizability: 79.263 11.517 78.867 3.597 -2.881 51.968 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170859 -0.000572913 0.000289651 2 8 -0.000079658 0.000085476 -0.000162154 3 8 -0.000056687 -0.000012654 0.000034496 4 6 0.000169370 0.000313504 0.000097931 5 8 0.000076826 -0.000123753 -0.000233831 6 6 0.000202900 -0.000264743 0.000024764 7 1 -0.000040699 0.000018140 0.000090215 8 1 0.000089361 0.000170530 0.000017000 9 1 -0.000121132 0.000021725 -0.000146785 10 6 0.000171470 0.000865071 -0.000082484 11 1 -0.000248950 -0.000232746 -0.000087717 12 1 0.000081695 -0.000202038 0.000259221 13 1 -0.000073637 -0.000065599 -0.000100306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865071 RMS 0.000222871 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000171( 1) -0.000573( 14) 0.000290( 27) 2 O -0.000080( 2) 0.000085( 15) -0.000162( 28) 3 O -0.000057( 3) -0.000013( 16) 0.000034( 29) 4 C 0.000169( 4) 0.000314( 17) 0.000098( 30) 5 O 0.000077( 5) -0.000124( 18) -0.000234( 31) 6 C 0.000203( 6) -0.000265( 19) 0.000025( 32) 7 H -0.000041( 7) 0.000018( 20) 0.000090( 33) 8 H 0.000089( 8) 0.000171( 21) 0.000017( 34) 9 H -0.000121( 9) 0.000022( 22) -0.000147( 35) 10 C 0.000171( 10) 0.000865( 23) -0.000082( 36) 11 H -0.000249( 11) -0.000233( 24) -0.000088( 37) 12 H 0.000082( 12) -0.000202( 25) 0.000259( 38) 13 H -0.000074( 13) -0.000066( 26) -0.000100( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000865071 RMS 0.000222871 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6647314499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 301.6647314499 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) = -381.725769803 A.U. after 10 cycles Convg = 0.5402D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21429 -19.16086 -19.15518 -10.34577 -10.33586 Alpha occ. eigenvalues -- -10.21697 -10.20087 -1.13119 -1.07030 -1.02524 Alpha occ. eigenvalues -- -0.78456 -0.75145 -0.66426 -0.52800 -0.51093 Alpha occ. eigenvalues -- -0.49684 -0.48808 -0.45620 -0.44610 -0.43591 Alpha occ. eigenvalues -- -0.42232 -0.40634 -0.38260 -0.37093 -0.32975 Alpha occ. eigenvalues -- -0.29878 -0.28185 Alpha virt. eigenvalues -- -0.03553 0.01264 0.08973 0.11940 0.12902 Alpha virt. eigenvalues -- 0.14376 0.15280 0.17043 0.17703 0.20233 Alpha virt. eigenvalues -- 0.24703 0.29502 0.32161 0.35541 0.47441 Alpha virt. eigenvalues -- 0.49486 0.52521 0.53907 0.55846 0.58370 Alpha virt. eigenvalues -- 0.59376 0.61776 0.64984 0.67683 0.69057 Alpha virt. eigenvalues -- 0.71810 0.75055 0.80816 0.82928 0.85196 Alpha virt. eigenvalues -- 0.86826 0.88952 0.89548 0.91540 0.92934 Alpha virt. eigenvalues -- 0.95433 0.97984 1.01817 1.05828 1.07023 Alpha virt. eigenvalues -- 1.09913 1.13905 1.19558 1.23617 1.33095 Alpha virt. eigenvalues -- 1.38900 1.40752 1.45799 1.52549 1.53828 Alpha virt. eigenvalues -- 1.59601 1.64734 1.71502 1.73669 1.77524 Alpha virt. eigenvalues -- 1.77747 1.79465 1.80273 1.85290 1.88382 Alpha virt. eigenvalues -- 1.89913 1.94561 1.97977 2.01745 2.06304 Alpha virt. eigenvalues -- 2.15633 2.18243 2.19893 2.23784 2.31560 Alpha virt. eigenvalues -- 2.33690 2.40045 2.41487 2.52778 2.58612 Alpha virt. eigenvalues -- 2.62716 2.68336 2.72106 2.84893 2.94617 Alpha virt. eigenvalues -- 2.96532 3.06992 3.19623 3.93136 4.01579 Alpha virt. eigenvalues -- 4.09256 4.16352 4.22041 4.40948 4.50784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316389 0.627218 0.192528 -0.001844 -0.002574 0.002034 2 O 0.627218 7.914688 -0.079273 0.000335 -0.000062 -0.000247 3 O 0.192528 -0.079273 8.347354 0.237939 -0.071867 -0.095513 4 C -0.001844 0.000335 0.237939 4.308311 0.562639 0.353820 5 O -0.002574 -0.000062 -0.071867 0.562639 8.018437 -0.076858 6 C 0.002034 -0.000247 -0.095513 0.353820 -0.076858 5.275449 7 H -0.000063 0.000001 0.001344 -0.022733 -0.000477 0.363536 8 H -0.000053 0.000004 0.002131 -0.021301 0.000979 0.360371 9 H 0.000019 -0.000005 0.007049 -0.021322 0.002840 0.350421 10 C 0.340475 -0.080930 -0.091015 -0.000543 -0.003093 -0.000491 11 H -0.015790 0.000524 0.000602 0.000505 0.009099 0.000246 12 H -0.021262 0.001854 0.002435 0.000020 -0.000237 -0.000081 13 H -0.021586 0.002480 0.002644 0.000450 0.000552 0.000017 7 8 9 10 11 12 1 C -0.000063 -0.000053 0.000019 0.340475 -0.015790 -0.021262 2 O 0.000001 0.000004 -0.000005 -0.080930 0.000524 0.001854 3 O 0.001344 0.002131 0.007049 -0.091015 0.000602 0.002435 4 C -0.022733 -0.021301 -0.021322 -0.000543 0.000505 0.000020 5 O -0.000477 0.000979 0.002840 -0.003093 0.009099 -0.000237 6 C 0.363536 0.360371 0.350421 -0.000491 0.000246 -0.000081 7 H 0.514840 -0.022294 -0.022498 0.000035 -0.000003 0.000001 8 H -0.022294 0.514524 -0.022531 0.000011 -0.000003 0.000000 9 H -0.022498 -0.022531 0.515209 0.000021 -0.000008 0.000003 10 C 0.000035 0.000011 0.000021 5.310971 0.350426 0.352796 11 H -0.000003 -0.000003 -0.000008 0.350426 0.477563 -0.023827 12 H 0.000001 0.000000 0.000003 0.352796 -0.023827 0.535816 13 H -0.000001 0.000000 -0.000001 0.350968 -0.017269 -0.023086 13 1 C -0.021586 2 O 0.002480 3 O 0.002644 4 C 0.000450 5 O 0.000552 6 C 0.000017 7 H -0.000001 8 H 0.000000 9 H -0.000001 10 C 0.350968 11 H -0.017269 12 H -0.023086 13 H 0.509187 Mulliken atomic charges: 1 1 C 0.584508 2 O -0.386587 3 O -0.456357 4 C 0.603724 5 O -0.439378 6 C -0.532703 7 H 0.188313 8 H 0.188161 9 H 0.190801 10 C -0.529630 11 H 0.217935 12 H 0.175569 13 H 0.195645 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.584508 2 O -0.386587 3 O -0.456357 4 C 0.603724 5 O -0.439378 6 C 0.034571 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.059519 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.226311 2 O -0.693631 3 O -1.057102 4 C 1.211228 5 O -0.697167 6 C -0.085764 7 H 0.022656 8 H 0.020965 9 H 0.028066 10 C -0.110628 11 H 0.079007 12 H 0.023802 13 H 0.032258 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.226311 2 O -0.693631 3 O -1.057102 4 C 1.211228 5 O -0.697167 6 C -0.014078 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.024439 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 806.5104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4874 Y= 0.7534 Z= 1.5615 Tot= 2.2843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6550 YY= -44.2874 ZZ= -39.0138 XY= -7.6242 XZ= -0.3555 YZ= 0.9415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9971 YY= -3.6354 ZZ= 1.6382 XY= -7.6242 XZ= -0.3555 YZ= 0.9415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.0129 YYY= -1.9946 ZZZ= -1.6566 XYY= -1.3059 XXY= 5.0012 XXZ= 4.3966 XZZ= -0.1921 YZZ= -0.2849 YYZ= 2.0927 XYZ= 3.0617 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -681.3551 YYYY= -237.2977 ZZZZ= -69.7598 XXXY= -16.9596 XXXZ= -7.5590 YYYX= -2.4486 YYYZ= -2.3260 ZZZX= 1.8044 ZZZY= 0.5083 XXYY= -164.1917 XXZZ= -123.1039 YYZZ= -50.8577 XXYZ= -0.0484 YYXZ= 1.3188 ZZXY= 3.1087 N-N= 3.016647314499D+02 E-N=-1.496422077380D+03 KE= 3.783290156720D+02 Exact polarizability: 62.617 2.196 48.884 1.442 -0.220 35.466 Approx polarizability: 79.208 11.791 79.055 3.572 -2.877 52.053 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004291063 -0.000284193 -0.000141219 2 8 0.001751362 0.000710125 0.000118580 3 8 0.004215131 0.000065085 0.000078813 4 6 -0.003461506 -0.000752854 0.000189249 5 8 0.001455250 0.000200769 -0.000363501 6 6 0.000759948 -0.000349181 0.000182593 7 1 -0.000130438 0.000003344 0.000193214 8 1 0.000081074 0.000144875 -0.000122006 9 1 -0.000231948 0.000010107 -0.000152326 10 6 0.000266993 0.000739077 -0.000089129 11 1 -0.000491466 -0.000195093 -0.000139346 12 1 0.000012389 -0.000214872 0.000385059 13 1 0.000064275 -0.000077187 -0.000139981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004291063 RMS 0.001206899 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6647314499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 301.6647314499 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) = -381.728429101 A.U. after 10 cycles Convg = 0.5348D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21402 -19.16182 -19.15586 -10.34236 -10.34007 Alpha occ. eigenvalues -- -10.20965 -10.20364 -1.13123 -1.07187 -1.02519 Alpha occ. eigenvalues -- -0.78076 -0.75320 -0.66196 -0.53123 -0.50603 Alpha occ. eigenvalues -- -0.49490 -0.48922 -0.45540 -0.44700 -0.43664 Alpha occ. eigenvalues -- -0.41660 -0.40405 -0.38268 -0.37357 -0.32954 Alpha occ. eigenvalues -- -0.29949 -0.28300 Alpha virt. eigenvalues -- -0.03586 0.01288 0.09803 0.11887 0.13505 Alpha virt. eigenvalues -- 0.14021 0.15582 0.17307 0.17871 0.20501 Alpha virt. eigenvalues -- 0.25206 0.29288 0.31554 0.35757 0.47564 Alpha virt. eigenvalues -- 0.49435 0.52751 0.54824 0.56018 0.57768 Alpha virt. eigenvalues -- 0.60072 0.61491 0.65270 0.67125 0.69331 Alpha virt. eigenvalues -- 0.71358 0.75657 0.80974 0.84020 0.84457 Alpha virt. eigenvalues -- 0.87045 0.88351 0.90044 0.91536 0.93822 Alpha virt. eigenvalues -- 0.95137 0.98414 1.01256 1.05716 1.06234 Alpha virt. eigenvalues -- 1.10171 1.14107 1.19521 1.23592 1.33569 Alpha virt. eigenvalues -- 1.38990 1.40563 1.45998 1.52444 1.53782 Alpha virt. eigenvalues -- 1.59109 1.64892 1.71346 1.73671 1.77368 Alpha virt. eigenvalues -- 1.78089 1.79742 1.80175 1.85366 1.88033 Alpha virt. eigenvalues -- 1.90013 1.95008 1.97497 2.01963 2.06081 Alpha virt. eigenvalues -- 2.15225 2.19388 2.20660 2.23439 2.31393 Alpha virt. eigenvalues -- 2.33683 2.39997 2.41735 2.52961 2.58243 Alpha virt. eigenvalues -- 2.62318 2.68395 2.72221 2.85133 2.94553 Alpha virt. eigenvalues -- 2.96307 3.06839 3.19670 3.92833 4.01595 Alpha virt. eigenvalues -- 4.09715 4.16427 4.21853 4.41097 4.50773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305841 0.625297 0.203162 -0.001687 -0.002843 0.002307 2 O 0.625297 7.932259 -0.080189 0.000209 -0.000066 -0.000242 3 O 0.203162 -0.080189 8.343915 0.228804 -0.071325 -0.094213 4 C -0.001687 0.000209 0.228804 4.319380 0.561939 0.358718 5 O -0.002843 -0.000066 -0.071325 0.561939 8.015597 -0.075930 6 C 0.002307 -0.000242 -0.094213 0.358718 -0.075930 5.263650 7 H -0.000073 0.000001 0.001374 -0.022767 -0.000676 0.364658 8 H -0.000063 0.000004 0.002106 -0.021235 0.000614 0.362832 9 H 0.000011 -0.000005 0.006537 -0.022563 0.002894 0.351153 10 C 0.338969 -0.082247 -0.090657 -0.000478 -0.002609 -0.000449 11 H -0.015137 0.000560 0.000368 0.000504 0.009952 0.000250 12 H -0.020413 0.001846 0.002415 -0.000087 -0.000186 -0.000084 13 H -0.022209 0.002736 0.002736 0.000490 0.000600 0.000018 7 8 9 10 11 12 1 C -0.000073 -0.000063 0.000011 0.338969 -0.015137 -0.020413 2 O 0.000001 0.000004 -0.000005 -0.082247 0.000560 0.001846 3 O 0.001374 0.002106 0.006537 -0.090657 0.000368 0.002415 4 C -0.022767 -0.021235 -0.022563 -0.000478 0.000504 -0.000087 5 O -0.000676 0.000614 0.002894 -0.002609 0.009952 -0.000186 6 C 0.364658 0.362832 0.351153 -0.000449 0.000250 -0.000084 7 H 0.502310 -0.020385 -0.022329 0.000030 -0.000002 0.000000 8 H -0.020385 0.495749 -0.021964 0.000011 -0.000003 0.000000 9 H -0.022329 -0.021964 0.516061 0.000017 -0.000009 0.000003 10 C 0.000030 0.000011 0.000017 5.317201 0.349805 0.354246 11 H -0.000002 -0.000003 -0.000009 0.349805 0.473595 -0.022578 12 H 0.000000 0.000000 0.000003 0.354246 -0.022578 0.527137 13 H -0.000001 0.000000 -0.000001 0.345459 -0.018097 -0.024112 13 1 C -0.022209 2 O 0.002736 3 O 0.002736 4 C 0.000490 5 O 0.000600 6 C 0.000018 7 H -0.000001 8 H 0.000000 9 H -0.000001 10 C 0.345459 11 H -0.018097 12 H -0.024112 13 H 0.535862 Mulliken atomic charges: 1 1 C 0.586840 2 O -0.400163 3 O -0.455033 4 C 0.598772 5 O -0.437961 6 C -0.532667 7 H 0.197862 8 H 0.202334 9 H 0.190194 10 C -0.529300 11 H 0.220791 12 H 0.181812 13 H 0.176519 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.586840 2 O -0.400163 3 O -0.455033 4 C 0.598772 5 O -0.437961 6 C 0.057722 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.049823 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.227137 2 O -0.715095 3 O -1.054513 4 C 1.218261 5 O -0.696547 6 C -0.094212 7 H 0.033446 8 H 0.035310 9 H 0.029620 10 C -0.108938 11 H 0.082021 12 H 0.027941 13 H 0.015569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.227137 2 O -0.715095 3 O -1.054513 4 C 1.218261 5 O -0.696547 6 C 0.004164 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.016592 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 806.4255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0897 Y= 0.7734 Z= 1.5754 Tot= 2.7289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5399 YY= -44.3594 ZZ= -38.9428 XY= -7.6950 XZ= -0.3068 YZ= 0.9010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0742 YY= -3.7454 ZZ= 1.6712 XY= -7.6950 XZ= -0.3068 YZ= 0.9010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9968 YYY= -1.9511 ZZZ= -1.5638 XYY= -0.4935 XXY= 4.5155 XXZ= 4.3540 XZZ= 0.2950 YZZ= -0.2506 YYZ= 2.1059 XYZ= 3.1830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -677.0879 YYYY= -237.5249 ZZZZ= -69.4623 XXXY= -17.5695 XXXZ= -6.7489 YYYX= -2.4930 YYYZ= -2.4561 ZZZX= 1.9777 ZZZY= 0.5180 XXYY= -164.9138 XXZZ= -122.5293 YYZZ= -50.8209 XXYZ= -0.5455 YYXZ= 1.3998 ZZXY= 3.0700 N-N= 3.016647314499D+02 E-N=-1.496448647163D+03 KE= 3.783300804308D+02 Exact polarizability: 62.793 1.980 48.825 1.464 -0.227 35.336 Approx polarizability: 79.369 11.245 78.688 3.622 -2.887 51.888 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003937832 -0.000849937 0.000725013 2 8 -0.001942627 -0.000554280 -0.000448359 3 8 -0.004322665 -0.000103784 -0.000008167 4 6 0.003817899 0.001382129 0.000006660 5 8 -0.001303516 -0.000434177 -0.000107445 6 6 -0.000362255 -0.000193516 -0.000126337 7 1 0.000063225 0.000039656 -0.000005811 8 1 0.000120797 0.000199951 0.000144732 9 1 -0.000011520 0.000030734 -0.000141178 10 6 0.000096554 0.000994283 -0.000079008 11 1 -0.000003236 -0.000269687 -0.000038791 12 1 0.000154643 -0.000188944 0.000135952 13 1 -0.000245130 -0.000052428 -0.000057261 ------------------------------------------------------------------- Cartesian Forces: Max 0.004322665 RMS 0.001236498 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6647314499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 301.6647314499 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) = -381.726506933 A.U. after 10 cycles Convg = 0.5067D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21375 -19.15927 -19.15788 -10.34335 -10.33887 Alpha occ. eigenvalues -- -10.20878 -10.20824 -1.13094 -1.07104 -1.02535 Alpha occ. eigenvalues -- -0.78205 -0.75402 -0.66271 -0.53039 -0.50849 Alpha occ. eigenvalues -- -0.49571 -0.48884 -0.45633 -0.44715 -0.43566 Alpha occ. eigenvalues -- -0.41991 -0.40563 -0.38361 -0.37241 -0.32977 Alpha occ. eigenvalues -- -0.29891 -0.28288 Alpha virt. eigenvalues -- -0.03560 0.01235 0.09486 0.11581 0.13587 Alpha virt. eigenvalues -- 0.13928 0.15418 0.16830 0.17749 0.20304 Alpha virt. eigenvalues -- 0.24971 0.29287 0.31842 0.35623 0.47516 Alpha virt. eigenvalues -- 0.49467 0.52633 0.54496 0.55877 0.57836 Alpha virt. eigenvalues -- 0.59825 0.61442 0.65129 0.67431 0.69186 Alpha virt. eigenvalues -- 0.71454 0.75358 0.80659 0.83665 0.84837 Alpha virt. eigenvalues -- 0.86823 0.88625 0.89794 0.91479 0.93409 Alpha virt. eigenvalues -- 0.94985 0.98087 1.01628 1.05910 1.06738 Alpha virt. eigenvalues -- 1.10090 1.13787 1.19516 1.23580 1.33392 Alpha virt. eigenvalues -- 1.38959 1.40636 1.45873 1.52474 1.53823 Alpha virt. eigenvalues -- 1.59352 1.64805 1.71433 1.73632 1.77557 Alpha virt. eigenvalues -- 1.77857 1.79561 1.80207 1.85302 1.88153 Alpha virt. eigenvalues -- 1.89975 1.94814 1.97674 2.01883 2.06151 Alpha virt. eigenvalues -- 2.15301 2.18922 2.20342 2.23403 2.31427 Alpha virt. eigenvalues -- 2.33632 2.39951 2.41606 2.52864 2.58477 Alpha virt. eigenvalues -- 2.62500 2.68336 2.72171 2.84990 2.94589 Alpha virt. eigenvalues -- 2.96394 3.06943 3.19656 3.93054 4.01527 Alpha virt. eigenvalues -- 4.09505 4.16335 4.21914 4.41029 4.50723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.309534 0.627058 0.198464 -0.001680 -0.002795 0.002175 2 O 0.627058 7.915784 -0.079768 0.000307 -0.000064 -0.000242 3 O 0.198464 -0.079768 8.339079 0.235502 -0.071613 -0.093901 4 C -0.001680 0.000307 0.235502 4.313019 0.560477 0.357632 5 O -0.002795 -0.000064 -0.071613 0.560477 8.026131 -0.076451 6 C 0.002175 -0.000242 -0.093901 0.357632 -0.076451 5.265966 7 H -0.000071 0.000001 0.001356 -0.023184 -0.000545 0.363472 8 H -0.000059 0.000004 0.002117 -0.021649 0.000818 0.361636 9 H 0.000011 -0.000005 0.006630 -0.021842 0.002829 0.352662 10 C 0.336889 -0.081405 -0.091555 -0.000649 -0.002827 -0.000480 11 H -0.015345 0.000530 0.000512 0.000526 0.009709 0.000251 12 H -0.020613 0.001813 0.002559 -0.000023 -0.000189 -0.000079 13 H -0.021582 0.002806 0.002682 0.000472 0.000583 0.000018 7 8 9 10 11 12 1 C -0.000071 -0.000059 0.000011 0.336889 -0.015345 -0.020613 2 O 0.000001 0.000004 -0.000005 -0.081405 0.000530 0.001813 3 O 0.001356 0.002117 0.006630 -0.091555 0.000512 0.002559 4 C -0.023184 -0.021649 -0.021842 -0.000649 0.000526 -0.000023 5 O -0.000545 0.000818 0.002829 -0.002827 0.009709 -0.000189 6 C 0.363472 0.361636 0.352662 -0.000480 0.000251 -0.000079 7 H 0.512929 -0.021780 -0.021973 0.000032 -0.000003 0.000000 8 H -0.021780 0.505651 -0.021566 0.000012 -0.000003 0.000000 9 H -0.021973 -0.021566 0.504213 0.000019 -0.000008 0.000003 10 C 0.000032 0.000012 0.000019 5.319749 0.349274 0.352943 11 H -0.000003 -0.000003 -0.000008 0.349274 0.482896 -0.023877 12 H 0.000000 0.000000 0.000003 0.352943 -0.023877 0.535009 13 H -0.000001 0.000000 -0.000001 0.347638 -0.018107 -0.023654 13 1 C -0.021582 2 O 0.002806 3 O 0.002682 4 C 0.000472 5 O 0.000583 6 C 0.000018 7 H -0.000001 8 H 0.000000 9 H -0.000001 10 C 0.347638 11 H -0.018107 12 H -0.023654 13 H 0.524377 Mulliken atomic charges: 1 1 C 0.588015 2 O -0.386818 3 O -0.452064 4 C 0.601093 5 O -0.446063 6 C -0.532658 7 H 0.189767 8 H 0.194819 9 H 0.199028 10 C -0.529641 11 H 0.213645 12 H 0.176108 13 H 0.184768 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.588015 2 O -0.386818 3 O -0.452064 4 C 0.601093 5 O -0.446063 6 C 0.050956 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.044882 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.222077 2 O -0.694772 3 O -1.051185 4 C 1.217634 5 O -0.706540 6 C -0.091182 7 H 0.026006 8 H 0.028178 9 H 0.035691 10 C -0.106082 11 H 0.075392 12 H 0.022779 13 H 0.022003 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.222077 2 O -0.694772 3 O -1.051185 4 C 1.217634 5 O -0.706540 6 C -0.001306 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.014092 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 806.4701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7782 Y= 0.5291 Z= 1.5695 Tot= 2.4301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5286 YY= -44.3639 ZZ= -39.0095 XY= -7.6557 XZ= -0.2892 YZ= 0.9179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1054 YY= -3.7299 ZZ= 1.6245 XY= -7.6557 XZ= -0.2892 YZ= 0.9179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9962 YYY= -2.8566 ZZZ= -1.6436 XYY= -0.7052 XXY= 3.9358 XXZ= 4.3119 XZZ= 0.0396 YZZ= -0.4334 YYZ= 2.1291 XYZ= 3.1012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -678.7681 YYYY= -237.7378 ZZZZ= -69.7426 XXXY= -17.3890 XXXZ= -6.9923 YYYX= -2.3922 YYYZ= -2.4383 ZZZX= 1.9352 ZZZY= 0.4662 XXYY= -164.2132 XXZZ= -122.8882 YYZZ= -50.9399 XXYZ= -0.4086 YYXZ= 1.6059 ZZXY= 3.1077 N-N= 3.016647314499D+02 E-N=-1.496421707115D+03 KE= 3.783282597736D+02 Exact polarizability: 62.800 2.118 48.805 1.457 -0.209 35.442 Approx polarizability: 79.472 11.622 78.757 3.612 -2.824 52.015 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439367 -0.002646280 -0.000294095 2 8 0.000290975 0.001522164 0.000137169 3 8 0.000549693 0.001217358 0.000010093 4 6 -0.000011421 -0.002111470 0.000786162 5 8 -0.000170381 0.001662590 -0.000697036 6 6 -0.000034647 -0.000313888 -0.000060970 7 1 -0.000048880 -0.000039415 0.000185212 8 1 0.000081268 0.000047081 -0.000025721 9 1 -0.000058971 0.000110509 -0.000186160 10 6 0.000108602 0.001421671 -0.000030461 11 1 -0.000205919 -0.000361400 -0.000134333 12 1 0.000068387 -0.000308901 0.000351364 13 1 -0.000129340 -0.000200022 -0.000041225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646280 RMS 0.000760416 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6647314499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 301.6647314499 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) = -381.727642542 A.U. after 10 cycles Convg = 0.4941D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21452 -19.15912 -19.15746 -10.34250 -10.33936 Alpha occ. eigenvalues -- -10.21182 -10.20227 -1.13135 -1.07101 -1.02530 Alpha occ. eigenvalues -- -0.78221 -0.75156 -0.66357 -0.52819 -0.50868 Alpha occ. eigenvalues -- -0.49561 -0.48831 -0.45546 -0.44614 -0.43444 Alpha occ. eigenvalues -- -0.42138 -0.40442 -0.38230 -0.37224 -0.32967 Alpha occ. eigenvalues -- -0.29847 -0.28294 Alpha virt. eigenvalues -- -0.03536 0.01276 0.09501 0.12058 0.13149 Alpha virt. eigenvalues -- 0.14321 0.15664 0.17145 0.17842 0.20410 Alpha virt. eigenvalues -- 0.24920 0.29516 0.31861 0.35656 0.47500 Alpha virt. eigenvalues -- 0.49510 0.52614 0.54270 0.55964 0.58289 Alpha virt. eigenvalues -- 0.59745 0.61719 0.65106 0.67373 0.69190 Alpha virt. eigenvalues -- 0.71722 0.75335 0.81159 0.83492 0.84600 Alpha virt. eigenvalues -- 0.87079 0.88848 0.89646 0.91736 0.93172 Alpha virt. eigenvalues -- 0.95558 0.98308 1.01449 1.05653 1.06500 Alpha virt. eigenvalues -- 1.09990 1.14224 1.19567 1.23625 1.33279 Alpha virt. eigenvalues -- 1.38986 1.40629 1.45918 1.52529 1.53776 Alpha virt. eigenvalues -- 1.59354 1.64829 1.71431 1.73707 1.77530 Alpha virt. eigenvalues -- 1.77833 1.79633 1.80204 1.85352 1.88310 Alpha virt. eigenvalues -- 1.89890 1.94763 1.97790 2.01854 2.06204 Alpha virt. eigenvalues -- 2.15561 2.18726 2.20258 2.23752 2.31542 Alpha virt. eigenvalues -- 2.33756 2.40071 2.41608 2.52870 2.58394 Alpha virt. eigenvalues -- 2.62530 2.68393 2.72147 2.85036 2.94680 Alpha virt. eigenvalues -- 2.96349 3.06885 3.19633 3.92928 4.01654 Alpha virt. eigenvalues -- 4.09468 4.16445 4.21961 4.41044 4.50806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.312667 0.625456 0.197326 -0.001865 -0.002627 0.002172 2 O 0.625456 7.931155 -0.079703 0.000236 -0.000064 -0.000247 3 O 0.197326 -0.079703 8.352147 0.231342 -0.071568 -0.095857 4 C -0.001865 0.000236 0.231342 4.314368 0.564098 0.355151 5 O -0.002627 -0.000064 -0.071568 0.564098 8.007893 -0.076307 6 C 0.002172 -0.000247 -0.095857 0.355151 -0.076307 5.272800 7 H -0.000065 0.000001 0.001362 -0.022328 -0.000613 0.364772 8 H -0.000058 0.000004 0.002120 -0.020902 0.000766 0.361736 9 H 0.000018 -0.000005 0.006955 -0.022044 0.002905 0.348739 10 C 0.342402 -0.081750 -0.090134 -0.000392 -0.002874 -0.000461 11 H -0.015573 0.000555 0.000462 0.000480 0.009333 0.000246 12 H -0.021045 0.001887 0.002294 -0.000047 -0.000232 -0.000086 13 H -0.022202 0.002408 0.002698 0.000468 0.000567 0.000018 7 8 9 10 11 12 1 C -0.000065 -0.000058 0.000018 0.342402 -0.015573 -0.021045 2 O 0.000001 0.000004 -0.000005 -0.081750 0.000555 0.001887 3 O 0.001362 0.002120 0.006955 -0.090134 0.000462 0.002294 4 C -0.022328 -0.020902 -0.022044 -0.000392 0.000480 -0.000047 5 O -0.000613 0.000766 0.002905 -0.002874 0.009333 -0.000232 6 C 0.364772 0.361736 0.348739 -0.000461 0.000246 -0.000086 7 H 0.504169 -0.020884 -0.022858 0.000033 -0.000002 0.000001 8 H -0.020884 0.504421 -0.022937 0.000011 -0.000003 0.000000 9 H -0.022858 -0.022937 0.527333 0.000019 -0.000008 0.000003 10 C 0.000033 0.000011 0.000019 5.308475 0.350890 0.354071 11 H -0.000002 -0.000003 -0.000008 0.350890 0.468364 -0.022530 12 H 0.000001 0.000000 0.000003 0.354071 -0.022530 0.527953 13 H -0.000001 0.000000 -0.000001 0.349058 -0.017269 -0.023540 13 1 C -0.022202 2 O 0.002408 3 O 0.002698 4 C 0.000468 5 O 0.000567 6 C 0.000018 7 H -0.000001 8 H 0.000000 9 H -0.000001 10 C 0.349058 11 H -0.017269 12 H -0.023540 13 H 0.520296 Mulliken atomic charges: 1 1 C 0.583394 2 O -0.399933 3 O -0.459443 4 C 0.601436 5 O -0.431277 6 C -0.532675 7 H 0.196412 8 H 0.195725 9 H 0.181879 10 C -0.529348 11 H 0.225056 12 H 0.181272 13 H 0.187501 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.583394 2 O -0.399933 3 O -0.459443 4 C 0.601436 5 O -0.431277 6 C 0.041342 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.064481 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.231643 2 O -0.713959 3 O -1.060795 4 C 1.211954 5 O -0.687146 6 C -0.088716 7 H 0.030093 8 H 0.028146 9 H 0.021899 10 C -0.113663 11 H 0.085618 12 H 0.028972 13 H 0.025954 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.231643 2 O -0.713959 3 O -1.060795 4 C 1.211954 5 O -0.687146 6 C -0.008578 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.026881 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 806.4639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7983 Y= 0.9985 Z= 1.5673 Tot= 2.5860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6628 YY= -44.2842 ZZ= -38.9468 XY= -7.6634 XZ= -0.3743 YZ= 0.9251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9685 YY= -3.6529 ZZ= 1.6845 XY= -7.6634 XZ= -0.3743 YZ= 0.9251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0098 YYY= -1.0869 ZZZ= -1.5769 XYY= -1.0970 XXY= 5.5852 XXZ= 4.4386 XZZ= 0.0633 YZZ= -0.1018 YYZ= 2.0693 XYZ= 3.1437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.6106 YYYY= -237.0958 ZZZZ= -69.4784 XXXY= -17.1492 XXXZ= -7.3275 YYYX= -2.5446 YYYZ= -2.3417 ZZZX= 1.8450 ZZZY= 0.5609 XXYY= -164.8922 XXZZ= -122.7400 YYZZ= -50.7397 XXYZ= -0.1815 YYXZ= 1.1105 ZZXY= 3.0710 N-N= 3.016647314499D+02 E-N=-1.496449132239D+03 KE= 3.783307314442D+02 Exact polarizability: 62.585 2.059 48.905 1.450 -0.236 35.359 Approx polarizability: 79.057 11.411 78.988 3.582 -2.938 51.923 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102069 0.001514391 0.000877903 2 8 -0.000459310 -0.001380365 -0.000466271 3 8 -0.000660390 -0.001253301 0.000059718 4 6 0.000347376 0.002723954 -0.000587147 5 8 0.000325688 -0.001878103 0.000224060 6 6 0.000444210 -0.000202088 0.000106563 7 1 -0.000032434 0.000079581 -0.000001705 8 1 0.000098171 0.000292948 0.000058343 9 1 -0.000183433 -0.000093839 -0.000104352 10 6 0.000228611 0.000301469 -0.000128898 11 1 -0.000288612 -0.000087402 -0.000048220 12 1 0.000099025 -0.000088214 0.000170707 13 1 -0.000020970 0.000070971 -0.000160702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723954 RMS 0.000711225 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6647314499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 301.6647314499 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) = -381.725884648 A.U. after 10 cycles Convg = 0.3000D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21419 -19.15843 -19.15796 -10.34270 -10.33923 Alpha occ. eigenvalues -- -10.21100 -10.20649 -1.13108 -1.07074 -1.02515 Alpha occ. eigenvalues -- -0.78260 -0.75372 -0.66341 -0.52966 -0.50885 Alpha occ. eigenvalues -- -0.49577 -0.48851 -0.45617 -0.44691 -0.43589 Alpha occ. eigenvalues -- -0.42129 -0.40549 -0.38345 -0.37239 -0.32954 Alpha occ. eigenvalues -- -0.29846 -0.28272 Alpha virt. eigenvalues -- -0.03545 0.01251 0.09386 0.11635 0.13332 Alpha virt. eigenvalues -- 0.13895 0.15513 0.16924 0.17721 0.20278 Alpha virt. eigenvalues -- 0.24911 0.29372 0.31829 0.35639 0.47482 Alpha virt. eigenvalues -- 0.49486 0.52588 0.54318 0.55850 0.57981 Alpha virt. eigenvalues -- 0.59690 0.61520 0.65079 0.67416 0.69181 Alpha virt. eigenvalues -- 0.71535 0.75328 0.80965 0.83494 0.84743 Alpha virt. eigenvalues -- 0.86862 0.88635 0.89674 0.91489 0.93262 Alpha virt. eigenvalues -- 0.95237 0.98228 1.01580 1.05706 1.06658 Alpha virt. eigenvalues -- 1.10073 1.14067 1.19512 1.23586 1.33305 Alpha virt. eigenvalues -- 1.38943 1.40638 1.45873 1.52489 1.53790 Alpha virt. eigenvalues -- 1.59341 1.64816 1.71440 1.73659 1.77557 Alpha virt. eigenvalues -- 1.77835 1.79610 1.80223 1.85321 1.88194 Alpha virt. eigenvalues -- 1.89944 1.94786 1.97694 2.01874 2.06156 Alpha virt. eigenvalues -- 2.15357 2.18775 2.20243 2.23486 2.31452 Alpha virt. eigenvalues -- 2.33658 2.39979 2.41590 2.52843 2.58448 Alpha virt. eigenvalues -- 2.62497 2.68372 2.72155 2.85023 2.94710 Alpha virt. eigenvalues -- 2.96410 3.06906 3.19647 3.93017 4.01621 Alpha virt. eigenvalues -- 4.09458 4.16352 4.21902 4.41003 4.50729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.310624 0.626489 0.198131 -0.002046 -0.002754 0.002145 2 O 0.626489 7.920698 -0.079776 0.000284 -0.000064 -0.000246 3 O 0.198131 -0.079776 8.347655 0.232772 -0.071525 -0.095091 4 C -0.002046 0.000284 0.232772 4.313582 0.562828 0.355607 5 O -0.002754 -0.000064 -0.071525 0.562828 8.013365 -0.076235 6 C 0.002145 -0.000246 -0.095091 0.355607 -0.076235 5.270990 7 H -0.000070 0.000001 0.001400 -0.023000 -0.000605 0.362779 8 H -0.000055 0.000004 0.002069 -0.020931 0.000828 0.362838 9 H 0.000017 -0.000005 0.006881 -0.021977 0.002858 0.350497 10 C 0.339245 -0.081545 -0.091290 -0.000438 -0.002708 -0.000467 11 H -0.015173 0.000495 0.000497 0.000492 0.009521 0.000248 12 H -0.021005 0.001899 0.002454 -0.000048 -0.000197 -0.000085 13 H -0.021711 0.002644 0.002698 0.000479 0.000579 0.000018 7 8 9 10 11 12 1 C -0.000070 -0.000055 0.000017 0.339245 -0.015173 -0.021005 2 O 0.000001 0.000004 -0.000005 -0.081545 0.000495 0.001899 3 O 0.001400 0.002069 0.006881 -0.091290 0.000497 0.002454 4 C -0.023000 -0.020931 -0.021977 -0.000438 0.000492 -0.000048 5 O -0.000605 0.000828 0.002858 -0.002708 0.009521 -0.000197 6 C 0.362779 0.362838 0.350497 -0.000467 0.000248 -0.000085 7 H 0.518578 -0.021373 -0.023262 0.000033 -0.000002 0.000000 8 H -0.021373 0.496384 -0.021662 0.000011 -0.000003 0.000000 9 H -0.023262 -0.021662 0.517639 0.000019 -0.000008 0.000003 10 C 0.000033 0.000011 0.000019 5.315800 0.350996 0.351634 11 H -0.000002 -0.000003 -0.000008 0.350996 0.468355 -0.023340 12 H 0.000000 0.000000 0.000003 0.351634 -0.023340 0.542214 13 H -0.000001 0.000000 -0.000001 0.347886 -0.017147 -0.024432 13 1 C -0.021711 2 O 0.002644 3 O 0.002698 4 C 0.000479 5 O 0.000579 6 C 0.000018 7 H -0.000001 8 H 0.000000 9 H -0.000001 10 C 0.347886 11 H -0.017147 12 H -0.024432 13 H 0.524109 Mulliken atomic charges: 1 1 C 0.586163 2 O -0.390879 3 O -0.456875 4 C 0.602396 5 O -0.435890 6 C -0.532997 7 H 0.185522 8 H 0.201890 9 H 0.189000 10 C -0.529178 11 H 0.225069 12 H 0.170902 13 H 0.184878 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.586163 2 O -0.390879 3 O -0.456875 4 C 0.602396 5 O -0.435890 6 C 0.043415 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.051671 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.224923 2 O -0.700828 3 O -1.056281 4 C 1.213607 5 O -0.693190 6 C -0.088854 7 H 0.021704 8 H 0.033067 9 H 0.027377 10 C -0.108268 11 H 0.084171 12 H 0.019801 13 H 0.022772 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.224923 2 O -0.700828 3 O -1.056281 4 C 1.213607 5 O -0.693190 6 C -0.006707 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018477 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 806.5006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7812 Y= 0.7646 Z= 1.3983 Tot= 2.3901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5932 YY= -44.3074 ZZ= -39.0425 XY= -7.6191 XZ= -0.3964 YZ= 0.8722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0545 YY= -3.6597 ZZ= 1.6052 XY= -7.6191 XZ= -0.3964 YZ= 0.8722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9889 YYY= -1.9227 ZZZ= -1.9605 XYY= -0.9263 XXY= 4.6920 XXZ= 3.6591 XZZ= 0.0261 YZZ= -0.3235 YYZ= 1.8549 XYZ= 3.2069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.1076 YYYY= -237.3274 ZZZZ= -69.9325 XXXY= -17.1118 XXXZ= -8.1759 YYYX= -2.3241 YYYZ= -2.6022 ZZZX= 1.7359 ZZZY= 0.3382 XXYY= -164.5464 XXZZ= -123.1126 YYZZ= -50.9295 XXYZ= -0.2607 YYXZ= 1.4350 ZZXY= 3.2350 N-N= 3.016647314499D+02 E-N=-1.496421250103D+03 KE= 3.783287283486D+02 Exact polarizability: 62.681 2.093 48.867 1.518 -0.181 35.440 Approx polarizability: 79.260 11.531 78.919 3.684 -2.832 52.028 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313113 -0.001164511 -0.000469766 2 8 0.000034662 0.000432607 0.000529258 3 8 -0.000169113 -0.000106751 0.000517631 4 6 0.000116605 0.001006801 -0.000731370 5 8 0.000136141 -0.000538549 0.000562637 6 6 0.000346117 -0.000288948 0.000027529 7 1 0.000029245 0.000132256 0.000097331 8 1 -0.000007128 0.000085144 -0.000006499 9 1 -0.000124611 -0.000038751 -0.000300464 10 6 0.000147208 0.000963470 -0.000108612 11 1 -0.000316746 -0.000262892 -0.000168048 12 1 0.000233649 -0.000177795 0.000304186 13 1 -0.000112917 -0.000042081 -0.000253813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164511 RMS 0.000405162 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.6647314499 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 301.6647314499 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) = -381.728216785 A.U. after 10 cycles Convg = 0.2984D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21408 -19.15875 -19.15856 -10.34315 -10.33901 Alpha occ. eigenvalues -- -10.20960 -10.20403 -1.13121 -1.07129 -1.02552 Alpha occ. eigenvalues -- -0.78152 -0.75198 -0.66288 -0.52889 -0.50827 Alpha occ. eigenvalues -- -0.49550 -0.48861 -0.45546 -0.44644 -0.43401 Alpha occ. eigenvalues -- -0.42026 -0.40463 -0.38254 -0.37229 -0.32992 Alpha occ. eigenvalues -- -0.29885 -0.28318 Alpha virt. eigenvalues -- -0.03552 0.01260 0.09630 0.11974 0.13484 Alpha virt. eigenvalues -- 0.14290 0.15615 0.17034 0.17842 0.20432 Alpha virt. eigenvalues -- 0.24974 0.29428 0.31873 0.35638 0.47531 Alpha virt. eigenvalues -- 0.49499 0.52668 0.54453 0.55981 0.58146 Alpha virt. eigenvalues -- 0.59882 0.61634 0.65153 0.67389 0.69193 Alpha virt. eigenvalues -- 0.71640 0.75365 0.80863 0.83659 0.84714 Alpha virt. eigenvalues -- 0.87054 0.88825 0.89757 0.91716 0.93326 Alpha virt. eigenvalues -- 0.95298 0.98169 1.01493 1.05857 1.06584 Alpha virt. eigenvalues -- 1.10002 1.13942 1.19571 1.23617 1.33366 Alpha virt. eigenvalues -- 1.39002 1.40627 1.45918 1.52513 1.53810 Alpha virt. eigenvalues -- 1.59365 1.64818 1.71425 1.73681 1.77536 Alpha virt. eigenvalues -- 1.77856 1.79580 1.80186 1.85333 1.88268 Alpha virt. eigenvalues -- 1.89920 1.94790 1.97769 2.01862 2.06199 Alpha virt. eigenvalues -- 2.15509 2.18875 2.20362 2.23660 2.31518 Alpha virt. eigenvalues -- 2.33728 2.40042 2.41623 2.52889 2.58423 Alpha virt. eigenvalues -- 2.62533 2.68356 2.72164 2.85004 2.94588 Alpha virt. eigenvalues -- 2.96303 3.06922 3.19641 3.92966 4.01559 Alpha virt. eigenvalues -- 4.09520 4.16427 4.21970 4.41069 4.50798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311428 0.626028 0.197651 -0.001504 -0.002666 0.002201 2 O 0.626028 7.926231 -0.079683 0.000259 -0.000064 -0.000243 3 O 0.197651 -0.079683 8.343579 0.234050 -0.071657 -0.094653 4 C -0.001504 0.000259 0.234050 4.313760 0.561759 0.357233 5 O -0.002666 -0.000064 -0.071657 0.561759 8.020660 -0.076523 6 C 0.002201 -0.000243 -0.094653 0.357233 -0.076523 5.267704 7 H -0.000066 0.000001 0.001319 -0.022510 -0.000552 0.365356 8 H -0.000061 0.000004 0.002169 -0.021617 0.000754 0.360420 9 H 0.000012 -0.000005 0.006702 -0.021919 0.002876 0.351116 10 C 0.340235 -0.081614 -0.090390 -0.000597 -0.002993 -0.000473 11 H -0.015754 0.000590 0.000474 0.000513 0.009516 0.000248 12 H -0.020666 0.001803 0.002397 -0.000023 -0.000225 -0.000081 13 H -0.022082 0.002568 0.002682 0.000461 0.000571 0.000017 7 8 9 10 11 12 1 C -0.000066 -0.000061 0.000012 0.340235 -0.015754 -0.020666 2 O 0.000001 0.000004 -0.000005 -0.081614 0.000590 0.001803 3 O 0.001319 0.002169 0.006702 -0.090390 0.000474 0.002397 4 C -0.022510 -0.021617 -0.021919 -0.000597 0.000513 -0.000023 5 O -0.000552 0.000754 0.002876 -0.002993 0.009516 -0.000225 6 C 0.365356 0.360420 0.351116 -0.000473 0.000248 -0.000081 7 H 0.498672 -0.021281 -0.021580 0.000032 -0.000002 0.000001 8 H -0.021281 0.513829 -0.022839 0.000011 -0.000003 0.000000 9 H -0.021580 -0.022839 0.513634 0.000019 -0.000008 0.000003 10 C 0.000032 0.000011 0.000019 5.312239 0.349187 0.355270 11 H -0.000002 -0.000003 -0.000008 0.349187 0.482876 -0.023051 12 H 0.000001 0.000000 0.000003 0.355270 -0.023051 0.520917 13 H -0.000001 0.000000 -0.000001 0.348840 -0.018231 -0.022776 13 1 C -0.022082 2 O 0.002568 3 O 0.002682 4 C 0.000461 5 O 0.000571 6 C 0.000017 7 H -0.000001 8 H 0.000000 9 H -0.000001 10 C 0.348840 11 H -0.018231 12 H -0.022776 13 H 0.520556 Mulliken atomic charges: 1 1 C 0.585243 2 O -0.395875 3 O -0.454639 4 C 0.600134 5 O -0.441456 6 C -0.532323 7 H 0.200612 8 H 0.188614 9 H 0.191991 10 C -0.529767 11 H 0.213643 12 H 0.186429 13 H 0.187394 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.585243 2 O -0.395875 3 O -0.454639 4 C 0.600134 5 O -0.441456 6 C 0.048894 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.057700 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.228780 2 O -0.707912 3 O -1.055740 4 C 1.216025 5 O -0.700514 6 C -0.091030 7 H 0.034351 8 H 0.023216 9 H 0.030298 10 C -0.111373 11 H 0.076820 12 H 0.031897 13 H 0.025182 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.228780 2 O -0.707912 3 O -1.055740 4 C 1.216025 5 O -0.700514 6 C -0.003165 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.022527 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 806.4336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7952 Y= 0.7625 Z= 1.7384 Tot= 2.6127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5987 YY= -44.3396 ZZ= -38.9146 XY= -7.7010 XZ= -0.2668 YZ= 0.9703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0189 YY= -3.7219 ZZ= 1.7030 XY= -7.7010 XZ= -0.2668 YZ= 0.9703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0120 YYY= -2.0230 ZZZ= -1.2614 XYY= -0.8741 XXY= 4.8271 XXZ= 5.0916 XZZ= 0.0758 YZZ= -0.2125 YYZ= 2.3436 XYZ= 3.0373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -679.2872 YYYY= -237.4958 ZZZZ= -69.2931 XXXY= -17.4324 XXXZ= -6.1429 YYYX= -2.6196 YYYZ= -2.1801 ZZZX= 2.0443 ZZZY= 0.6869 XXYY= -164.5526 XXZZ= -122.5203 YYZZ= -50.7503 XXYZ= -0.3316 YYXZ= 1.2829 ZZXY= 2.9436 N-N= 3.016647314499D+02 E-N=-1.496449490937D+03 KE= 3.783302419680D+02 Exact polarizability: 62.703 2.086 48.839 1.388 -0.264 35.362 Approx polarizability: 79.268 11.503 78.817 3.510 -2.929 51.912 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024405 0.000019347 0.001050797 2 8 -0.000196293 -0.000264488 -0.000860675 3 8 0.000055462 0.000079881 -0.000446742 4 6 0.000221434 -0.000379475 0.000927866 5 8 0.000017660 0.000294181 -0.001039287 6 6 0.000050844 -0.000248505 0.000017972 7 1 -0.000105705 -0.000091487 0.000102623 8 1 0.000190825 0.000257782 0.000027089 9 1 -0.000116647 0.000080760 0.000010272 10 6 0.000186336 0.000761950 -0.000063258 11 1 -0.000178682 -0.000198884 -0.000017526 12 1 -0.000065432 -0.000222555 0.000234619 13 1 -0.000035398 -0.000088507 0.000056250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050797 RMS 0.000372625 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= 2.1972107153D-04 Isotropic polarizability= 48.98 Bohr**3. 1 2 3 1 0.626972D+02 2 0.208869D+01 0.488538D+02 3 0.145301D+01 -0.222933D+00 0.354003D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.8035731928D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.4178522709D-03 Max difference in off-diagonal hyperpolarizabilities= 1.7615394067D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.466386D+02 K= 2 block: 1 2 1 0.570148D+02 2 0.155888D+02 -0.265795D+02 K= 3 block: 1 2 3 1 -0.585914D+01 2 0.182351D+01 0.726605D+01 3 0.344055D+02 0.220485D+02 0.206711D+02 Full mass-weighted force constant matrix: Low frequencies --- -101.8401 -10.8143 -7.5808 -0.0009 -0.0005 0.0007 Low frequencies --- 4.8112 32.8023 106.3310 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.9883629 5.2169101 209.5456536 Diagonal vibrational hyperpolarizability: 101.0231957 32.4152661 1505.9842467 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 -- -101.8077 32.7320 106.3281 Red. masses -- 1.0449 4.8239 3.3298 Frc consts -- 0.0064 0.0030 0.0222 IR Inten -- 0.7705 8.2140 1.9529 Raman Activ -- 0.2565 0.9214 0.2720 Depolar (P) -- 0.7468 0.7034 0.7289 Depolar (U) -- 0.8550 0.8259 0.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 0.03 0.03 2 8 0.00 0.00 -0.02 -0.03 -0.10 0.22 0.09 -0.02 -0.10 3 8 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.07 0.28 4 6 0.00 0.00 0.02 0.01 0.03 0.04 0.00 0.00 0.04 5 8 0.00 0.01 0.04 0.05 0.13 0.29 0.00 -0.01 0.02 6 6 0.00 0.00 -0.01 0.00 -0.09 -0.13 0.03 -0.08 -0.20 7 1 0.33 0.36 -0.37 0.05 -0.27 -0.06 0.15 -0.23 -0.18 8 1 -0.21 -0.48 -0.29 -0.02 0.03 -0.14 -0.07 0.01 -0.26 9 1 -0.07 0.10 0.50 -0.03 -0.12 -0.32 0.02 -0.11 -0.33 10 6 -0.01 -0.01 0.00 -0.01 0.05 -0.28 -0.12 0.02 -0.07 11 1 0.00 0.00 0.00 -0.13 -0.09 -0.45 0.22 0.03 0.09 12 1 -0.01 -0.01 0.00 0.07 0.28 -0.39 -0.45 -0.05 0.14 13 1 -0.01 -0.01 -0.01 -0.01 0.03 -0.18 -0.16 0.07 -0.47 4 5 6 A A A Frequencies -- 133.2464 228.2055 359.9947 Red. masses -- 1.4262 2.8679 3.2393 Frc consts -- 0.0149 0.0880 0.2473 IR Inten -- 0.3446 7.2905 1.2182 Raman Activ -- 0.2672 0.4856 1.6007 Depolar (P) -- 0.4524 0.5644 0.3275 Depolar (U) -- 0.6229 0.7215 0.4934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 0.01 0.02 -0.05 0.04 0.00 2 8 -0.02 -0.04 0.07 0.06 -0.07 0.00 -0.11 0.09 0.02 3 8 -0.01 0.03 -0.09 -0.01 0.15 -0.02 -0.01 -0.05 -0.05 4 6 0.02 0.02 -0.03 0.05 0.06 -0.03 0.07 -0.11 0.01 5 8 0.08 0.03 -0.02 0.17 0.05 -0.08 0.12 -0.11 0.03 6 6 -0.02 -0.01 0.04 -0.07 -0.14 0.04 0.22 0.09 -0.02 7 1 -0.04 0.00 0.04 -0.03 -0.21 0.06 0.15 0.22 -0.05 8 1 0.02 -0.06 0.06 0.00 -0.28 0.08 0.13 0.29 -0.06 9 1 -0.06 0.00 0.06 -0.28 -0.10 0.04 0.53 0.05 0.00 10 6 -0.03 -0.02 0.02 -0.18 -0.04 0.08 -0.23 0.01 0.01 11 1 0.48 0.07 0.33 -0.58 -0.02 -0.09 -0.36 0.07 0.00 12 1 -0.43 -0.29 0.33 0.08 0.12 -0.12 -0.31 0.12 0.02 13 1 -0.07 0.12 -0.46 -0.15 -0.24 0.42 -0.25 -0.21 -0.03 7 8 9 A A A Frequencies -- 417.9132 538.9339 570.5769 Red. masses -- 4.1751 3.9025 3.1475 Frc consts -- 0.4296 0.6678 0.6037 IR Inten -- 1.8559 14.8758 12.1385 Raman Activ -- 2.2696 1.3686 2.2469 Depolar (P) -- 0.6245 0.7136 0.7256 Depolar (U) -- 0.7688 0.8329 0.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.12 0.00 0.07 -0.14 0.22 -0.04 -0.01 0.23 2 8 0.19 0.10 0.07 -0.17 0.18 -0.05 0.13 -0.04 -0.08 3 8 0.10 -0.07 -0.11 0.11 -0.09 0.03 -0.05 -0.02 -0.03 4 6 0.02 -0.05 -0.04 0.07 0.11 -0.05 -0.06 -0.12 -0.20 5 8 -0.24 -0.04 0.02 0.01 0.12 -0.04 0.07 0.00 0.09 6 6 -0.03 -0.11 0.05 -0.02 -0.03 0.01 -0.08 0.05 -0.03 7 1 -0.06 -0.14 0.08 -0.01 -0.12 0.06 -0.44 0.38 -0.03 8 1 0.08 -0.27 0.12 0.09 -0.21 0.08 0.12 0.06 0.15 9 1 -0.21 -0.08 0.09 -0.29 0.01 0.01 0.13 0.07 0.21 10 6 -0.15 0.08 0.00 -0.02 -0.16 -0.05 -0.02 0.09 0.04 11 1 -0.27 0.25 0.10 0.04 -0.43 -0.28 0.15 -0.24 -0.20 12 1 -0.45 0.20 0.13 -0.25 0.29 -0.06 -0.06 0.40 -0.04 13 1 -0.20 -0.32 -0.20 -0.06 -0.25 -0.36 -0.02 0.27 -0.13 10 11 12 A A A Frequencies -- 604.9863 641.0802 784.8553 Red. masses -- 3.1391 3.8195 5.4434 Frc consts -- 0.6769 0.9249 1.9756 IR Inten -- 12.9588 0.5930 31.6871 Raman Activ -- 0.6534 9.2047 6.9253 Depolar (P) -- 0.7453 0.3023 0.0882 Depolar (U) -- 0.8541 0.4643 0.1621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.18 0.18 0.02 -0.07 0.10 0.05 0.06 2 8 0.08 -0.03 -0.06 0.06 0.09 0.06 0.05 0.13 0.04 3 8 -0.04 -0.01 -0.17 -0.03 -0.12 0.03 -0.15 0.35 -0.07 4 6 -0.04 0.07 0.28 -0.13 -0.02 0.07 -0.04 -0.10 0.00 5 8 0.01 -0.07 -0.09 0.20 -0.03 0.00 -0.08 -0.11 0.05 6 6 0.00 0.02 0.01 -0.27 0.13 -0.07 0.03 -0.04 0.01 7 1 0.42 -0.27 -0.04 -0.20 0.19 -0.13 -0.06 0.16 -0.05 8 1 -0.35 0.19 -0.27 -0.43 0.33 -0.18 -0.02 0.15 -0.01 9 1 0.02 -0.04 -0.26 -0.05 0.10 -0.10 0.35 -0.08 0.08 10 6 0.00 0.06 0.03 0.01 -0.07 -0.03 0.09 -0.32 -0.06 11 1 0.13 -0.22 -0.18 -0.22 0.17 0.09 0.12 -0.45 -0.17 12 1 -0.07 0.34 -0.02 -0.14 -0.07 0.06 0.04 -0.13 -0.09 13 1 -0.01 0.19 -0.13 -0.01 -0.46 -0.05 0.08 -0.39 -0.20 13 14 15 A A A Frequencies -- 946.0628 1020.4150 1038.5270 Red. masses -- 4.9647 2.4030 1.7475 Frc consts -- 2.6181 1.4742 1.1105 IR Inten -- 100.8186 58.8424 78.6668 Raman Activ -- 2.5131 2.3364 4.9759 Depolar (P) -- 0.2787 0.6540 0.4173 Depolar (U) -- 0.4359 0.7908 0.5888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.04 -0.09 0.15 0.04 -0.01 0.00 -0.01 2 8 -0.07 0.01 0.00 0.11 0.08 0.04 0.00 0.01 0.00 3 8 0.36 0.14 -0.03 -0.02 -0.12 0.00 0.09 -0.01 0.01 4 6 0.11 -0.11 0.06 -0.04 0.01 -0.01 -0.10 0.02 -0.03 5 8 -0.03 -0.16 0.06 0.02 0.05 -0.02 -0.01 0.09 -0.03 6 6 -0.22 0.09 -0.04 0.04 0.02 0.01 -0.02 -0.16 0.08 7 1 -0.21 0.11 -0.07 0.12 -0.12 0.05 0.06 0.20 -0.15 8 1 -0.28 0.14 -0.08 0.05 -0.10 0.00 -0.29 0.37 -0.08 9 1 -0.24 0.09 -0.07 -0.11 0.03 -0.04 0.74 -0.27 0.08 10 6 -0.11 -0.02 0.02 -0.11 -0.14 -0.07 -0.02 0.00 0.00 11 1 0.25 -0.29 -0.07 0.29 -0.25 0.00 0.03 -0.02 0.00 12 1 0.21 -0.11 -0.14 0.36 -0.55 -0.21 0.03 -0.02 -0.02 13 1 -0.06 0.48 0.11 -0.04 0.39 0.22 -0.01 0.06 0.02 16 17 18 A A A Frequencies -- 1073.6795 1084.5779 1180.2906 Red. masses -- 1.7107 1.8131 2.8281 Frc consts -- 1.1619 1.2566 2.3213 IR Inten -- 15.5772 3.3801 577.0017 Raman Activ -- 0.3267 1.0327 0.2564 Depolar (P) -- 0.7479 0.6740 0.1828 Depolar (U) -- 0.8558 0.8053 0.3092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.08 -0.01 -0.06 0.17 0.25 -0.16 -0.03 2 8 0.00 0.01 -0.01 -0.01 0.01 -0.04 -0.02 0.03 0.01 3 8 0.01 0.00 -0.03 0.01 0.04 -0.02 -0.13 0.01 0.00 4 6 0.00 0.06 0.15 0.02 -0.04 -0.08 0.15 0.04 -0.02 5 8 0.00 -0.01 -0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.01 6 6 0.00 -0.07 -0.13 -0.02 0.03 0.07 -0.04 -0.02 0.02 7 1 -0.56 0.30 -0.04 0.26 -0.11 0.00 -0.02 0.13 -0.08 8 1 0.40 -0.02 0.24 -0.24 0.05 -0.13 -0.14 0.18 -0.05 9 1 0.14 0.00 0.34 -0.04 -0.01 -0.17 0.09 -0.04 -0.02 10 6 -0.01 0.02 -0.07 0.01 0.05 -0.14 -0.15 0.03 0.01 11 1 -0.03 0.24 0.13 -0.13 0.53 0.25 0.24 -0.03 0.11 12 1 0.04 -0.29 0.00 0.01 -0.52 0.05 0.23 -0.06 -0.16 13 1 0.02 -0.03 0.16 0.04 -0.19 0.27 -0.07 0.74 0.22 19 20 21 A A A Frequencies -- 1247.5902 1423.7103 1425.7094 Red. masses -- 4.1039 1.2650 1.2683 Frc consts -- 3.7635 1.5107 1.5189 IR Inten -- 156.4246 30.9275 47.4897 Raman Activ -- 1.4178 6.3027 5.2569 Depolar (P) -- 0.5811 0.6534 0.7425 Depolar (U) -- 0.7351 0.7904 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.15 0.02 0.01 -0.01 0.00 0.03 -0.02 -0.01 2 8 0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 -0.10 -0.09 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.41 0.06 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 5 8 -0.06 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.12 -0.06 0.02 0.13 -0.05 0.03 -0.02 0.01 0.00 7 1 -0.12 0.38 -0.21 -0.51 0.30 0.13 0.07 -0.04 -0.02 8 1 -0.33 0.47 -0.08 -0.41 0.16 -0.39 0.06 -0.02 0.05 9 1 0.07 -0.07 -0.04 -0.49 0.02 -0.11 0.06 0.00 0.01 10 6 0.08 -0.04 0.00 -0.01 0.02 0.00 -0.04 0.14 0.03 11 1 -0.14 -0.07 -0.11 0.06 -0.05 -0.03 0.25 -0.46 -0.37 12 1 -0.09 -0.03 0.08 0.02 -0.05 0.00 0.17 -0.50 0.10 13 1 0.04 -0.31 -0.16 -0.01 -0.08 0.01 -0.08 -0.51 0.00 22 23 24 A A A Frequencies -- 1488.6750 1501.0528 1503.3176 Red. masses -- 1.0452 1.0634 1.0526 Frc consts -- 1.3647 1.4116 1.4015 IR Inten -- 20.9020 9.3679 8.4791 Raman Activ -- 15.0121 12.9986 15.6128 Depolar (P) -- 0.7178 0.7481 0.7500 Depolar (U) -- 0.8357 0.8559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.02 2 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.05 -0.03 0.00 -0.01 0.00 7 1 0.06 0.03 -0.05 -0.32 -0.46 0.39 0.03 -0.02 -0.01 8 1 0.04 0.06 0.05 -0.30 -0.24 -0.32 0.01 0.08 0.02 9 1 -0.05 0.00 -0.01 0.39 0.04 0.34 -0.05 0.02 0.07 10 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 0.01 0.05 11 1 0.61 0.09 0.34 0.06 0.01 0.04 -0.12 0.22 0.18 12 1 0.12 0.42 -0.22 0.03 0.04 -0.03 0.60 -0.05 -0.28 13 1 -0.02 -0.43 0.27 -0.01 -0.06 0.01 -0.11 -0.11 -0.65 25 26 27 A A A Frequencies -- 1506.8338 1846.1588 1890.4086 Red. masses -- 1.0500 12.0237 11.7492 Frc consts -- 1.4046 24.1449 24.7382 IR Inten -- 9.0932 262.3571 218.0909 Raman Activ -- 12.7373 4.5054 14.6413 Depolar (P) -- 0.7468 0.3264 0.2663 Depolar (U) -- 0.8550 0.4922 0.4206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.12 0.02 0.45 0.59 0.22 2 8 0.00 0.00 0.00 -0.03 -0.05 -0.02 -0.33 -0.36 -0.14 3 8 0.00 0.00 0.00 0.03 -0.05 0.01 0.03 -0.02 0.00 4 6 -0.01 -0.01 -0.02 -0.13 0.72 -0.28 -0.04 -0.09 0.03 5 8 0.00 0.00 0.00 0.04 -0.47 0.18 0.00 0.06 -0.02 6 6 0.01 -0.03 -0.04 0.04 -0.06 0.02 0.00 0.01 0.00 7 1 0.21 -0.29 0.02 -0.05 0.00 0.04 0.02 0.00 -0.01 8 1 -0.01 0.60 0.05 -0.09 0.06 -0.09 0.02 0.00 0.02 9 1 -0.30 0.14 0.61 0.20 -0.06 0.08 -0.04 0.01 -0.01 10 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.07 -0.02 11 1 -0.01 -0.03 -0.04 0.10 -0.05 0.00 -0.05 -0.11 -0.09 12 1 -0.08 -0.01 0.05 0.02 0.02 -0.02 -0.03 -0.19 0.03 13 1 0.01 0.04 0.07 0.01 -0.07 0.04 0.04 0.22 0.06 28 29 30 A A A Frequencies -- 3075.4070 3084.2828 3142.0923 Red. masses -- 1.0385 1.0356 1.0976 Frc consts -- 5.7873 5.8046 6.3847 IR Inten -- 0.8689 2.1616 3.3696 Raman Activ -- 119.7155 98.2337 74.3501 Depolar (P) -- 0.0219 0.0091 0.6780 Depolar (U) -- 0.0428 0.0180 0.8081 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 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.02 0.03 0.08 7 1 0.28 0.33 0.61 0.00 0.00 0.00 -0.25 -0.27 -0.50 8 1 0.33 0.06 -0.39 0.00 0.00 0.00 0.49 0.10 -0.54 9 1 -0.07 -0.41 0.07 0.00 0.00 0.00 -0.04 -0.24 0.06 10 6 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.16 0.33 -0.38 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.32 0.16 0.58 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.50 0.03 0.05 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3154.7506 3184.0995 3184.5748 Red. masses -- 1.0993 1.1057 1.1050 Frc consts -- 6.4460 6.6045 6.6025 IR Inten -- 4.0321 7.3258 4.5819 Raman Activ -- 43.8030 85.7966 34.1624 Depolar (P) -- 0.7021 0.7154 0.7062 Depolar (U) -- 0.8250 0.8341 0.8278 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 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.03 0.01 0.04 0.07 -0.03 7 1 0.00 0.00 0.00 0.02 0.03 0.06 -0.06 -0.06 -0.14 8 1 0.00 0.00 0.00 0.12 0.02 -0.13 -0.26 -0.04 0.30 9 1 0.00 0.00 0.00 0.05 0.34 -0.06 -0.12 -0.78 0.14 10 6 0.02 -0.02 0.09 0.08 0.02 -0.01 0.04 0.01 -0.01 11 1 0.23 0.46 -0.49 -0.12 -0.27 0.30 -0.05 -0.12 0.13 12 1 -0.32 -0.18 -0.56 -0.10 -0.05 -0.21 -0.04 -0.02 -0.09 13 1 -0.18 0.01 0.03 -0.77 0.05 0.09 -0.34 0.02 0.04 ------------------- - 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 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 102.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 340.88619 971.563371216.14969 X 0.99754 -0.07007 -0.00026 Y 0.07007 0.99737 0.01874 Z -0.00106 -0.01871 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25408 0.08915 0.07122 Rotational constants (GHZ): 5.29426 1.85756 1.48398 1 imaginary frequencies ignored. Zero-point vibrational energy 259715.7 (Joules/Mol) 62.07353 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.09 152.98 191.71 328.34 517.95 (Kelvin) 601.28 775.40 820.93 870.44 922.37 1129.23 1361.17 1468.15 1494.21 1544.78 1560.46 1698.17 1795.00 2048.40 2051.28 2141.87 2159.68 2162.94 2168.00 2656.21 2719.87 4424.82 4437.59 4520.76 4538.98 4581.20 4581.89 Zero-point correction= 0.098920 (Hartree/Particle) Thermal correction to Energy= 0.106166 Thermal correction to Enthalpy= 0.107110 Thermal correction to Gibbs Free Energy= 0.066358 Sum of electronic and zero-point Energies= -381.628067 Sum of electronic and thermal Energies= -381.620822 Sum of electronic and thermal Enthalpies= -381.619878 Sum of electronic and thermal Free Energies= -381.660630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.620 24.153 85.770 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 27.490 Vibrational 64.843 18.191 18.502 Vibration 1 0.594 1.983 5.657 Vibration 2 0.605 1.944 3.335 Vibration 3 0.613 1.920 2.899 Vibration 4 0.651 1.798 1.893 Vibration 5 0.734 1.555 1.122 Vibration 6 0.781 1.431 0.899 Vibration 7 0.894 1.164 0.568 Vibration 8 0.927 1.095 0.503 Vibration 9 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.300304D-30 -30.522439 -70.280512 Total V=0 0.950005D+15 14.977726 34.487488 Vib (Bot) 0.326305D-43 -43.486377 -100.131082 Vib (Bot) 1 0.632437D+01 0.801017 1.844411 Vib (Bot) 2 0.192770D+01 0.285040 0.656329 Vib (Bot) 3 0.152873D+01 0.184330 0.424436 Vib (Bot) 4 0.863750D+00 -0.063612 -0.146472 Vib (Bot) 5 0.509150D+00 -0.293154 -0.675013 Vib (Bot) 6 0.420827D+00 -0.375897 -0.865534 Vib (Bot) 7 0.294275D+00 -0.531247 -1.223241 Vib (Bot) 8 0.269583D+00 -0.569308 -1.310880 Vib (Bot) 9 0.245548D+00 -0.609863 -1.404261 Vib (V=0) 0.103226D+03 2.013788 4.636918 Vib (V=0) 1 0.684410D+01 0.835317 1.923388 Vib (V=0) 2 0.249149D+01 0.396459 0.912881 Vib (V=0) 3 0.210842D+01 0.323957 0.745938 Vib (V=0) 4 0.149803D+01 0.175521 0.404151 Vib (V=0) 5 0.121361D+01 0.084078 0.193596 Vib (V=0) 6 0.115353D+01 0.062027 0.142823 Vib (V=0) 7 0.108017D+01 0.033492 0.077119 Vib (V=0) 8 0.106804D+01 0.028589 0.065830 Vib (V=0) 9 0.105704D+01 0.024092 0.055473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405096D+08 7.607558 17.517049 Rotational 0.227185D+06 5.356380 12.333521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000170859 -0.000572913 0.000289651 2 8 -0.000079658 0.000085476 -0.000162154 3 8 -0.000056687 -0.000012654 0.000034496 4 6 0.000169370 0.000313504 0.000097931 5 8 0.000076826 -0.000123753 -0.000233831 6 6 0.000202900 -0.000264743 0.000024764 7 1 -0.000040699 0.000018140 0.000090215 8 1 0.000089361 0.000170530 0.000017000 9 1 -0.000121132 0.000021725 -0.000146785 10 6 0.000171470 0.000865071 -0.000082484 11 1 -0.000248950 -0.000232746 -0.000087717 12 1 0.000081695 -0.000202038 0.000259221 13 1 -0.000073637 -0.000065599 -0.000100306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865071 RMS 0.000222871 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000171( 1) -0.000573( 14) 0.000290( 27) 2 O -0.000080( 2) 0.000085( 15) -0.000162( 28) 3 O -0.000057( 3) -0.000013( 16) 0.000034( 29) 4 C 0.000169( 4) 0.000314( 17) 0.000098( 30) 5 O 0.000077( 5) -0.000124( 18) -0.000234( 31) 6 C 0.000203( 6) -0.000265( 19) 0.000025( 32) 7 H -0.000041( 7) 0.000018( 20) 0.000090( 33) 8 H 0.000089( 8) 0.000171( 21) 0.000017( 34) 9 H -0.000121( 9) 0.000022( 22) -0.000147( 35) 10 C 0.000171( 10) 0.000865( 23) -0.000082( 36) 11 H -0.000249( 11) -0.000233( 24) -0.000088( 37) 12 H 0.000082( 12) -0.000202( 25) 0.000259( 38) 13 H -0.000074( 13) -0.000066( 26) -0.000100( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000865071 RMS 0.000222871 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 --- -0.00049 0.00023 0.00081 0.00423 0.00888 Eigenvalues --- 0.01855 0.03360 0.03900 0.04395 0.05549 Eigenvalues --- 0.06726 0.08920 0.09835 0.10490 0.10743 Eigenvalues --- 0.12367 0.15041 0.20536 0.22991 0.26591 Eigenvalues --- 0.28383 0.30314 0.42172 0.51264 0.62718 Eigenvalues --- 0.70732 0.75005 0.77017 0.79466 0.84939 Eigenvalues --- 0.87462 1.72730 1.81607 Eigenvalue 1 out of range, new value = 0.000486 Eigenvector: 1 X1 -0.00237 Y1 -0.00834 Z1 -0.04246 X2 0.00562 Y2 -0.01055 Z2 -0.05706 X3 0.00000 Y3 -0.00260 Z3 -0.05787 X4 0.00352 Y4 0.02823 Z4 0.07769 X5 0.01747 Y5 0.08272 Z5 0.21645 X6 0.00480 Y6 -0.02153 Z6 -0.01785 X7 0.36233 Y7 0.29972 Z7 -0.36371 X8 -0.22713 Y8 -0.46751 Z8 -0.29992 X9 -0.08192 Y9 0.07873 Z9 0.44349 X10 -0.02130 Y10 -0.01829 Z10 -0.02221 X11 -0.03798 Y11 -0.00176 Z11 -0.01468 X12 -0.02080 Y12 -0.01682 Z12 -0.02353 X13 -0.02222 Y13 -0.04033 Z13 -0.01695 Quadratic step=5.369D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.564D-04. Angle between NR and scaled steps= 6.66 degrees. Angle between quadratic step and forces= 78.29 degrees. Linear search not attempted -- first point. TrRot= -0.001982 -0.006021 -0.003259 -1.973929 -0.011181 1.973095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.35267 -0.00017 0.00000 0.00133 -0.00069 -2.35336 Y1 -0.49674 -0.00057 0.00000 0.00563 0.00242 -0.49432 Z1 0.06190 0.00029 0.00000 0.01313 0.02521 0.08711 X2 -3.84840 -0.00008 0.00000 0.00421 -0.00199 -3.85040 Y2 -2.07207 0.00009 0.00000 0.01506 0.00635 -2.06572 Z2 -0.57635 -0.00016 0.00000 -0.01554 0.01923 -0.55712 X3 0.18788 -0.00006 0.00000 -0.00024 -0.00192 0.18596 Y3 -1.27652 -0.00001 0.00000 0.00369 0.00071 -1.27581 Z3 0.26605 0.00003 0.00000 0.03853 0.04753 0.31358 X4 2.22785 0.00017 0.00000 -0.00087 -0.00344 2.22442 Y4 0.27696 0.00031 0.00000 -0.01195 -0.02171 0.25525 Z4 -0.14800 0.00010 0.00000 -0.02897 -0.04469 -0.19269 X5 2.08921 0.00008 0.00000 -0.00726 -0.01204 2.07717 Y5 2.40042 -0.00012 0.00000 -0.04156 -0.06050 2.33993 Z5 -0.96557 -0.00023 0.00000 -0.10432 -0.14090 -1.10646 X6 4.65496 0.00020 0.00000 -0.00019 -0.00068 4.65428 Y6 -1.05930 -0.00026 0.00000 0.01009 0.00572 -1.05358 Z6 0.53088 0.00002 0.00000 0.01228 -0.00060 0.53029 X7 5.45792 -0.00004 0.00000 -0.10652 -0.09856 5.35937 Y7 -0.16072 0.00002 0.00000 -0.07039 -0.05710 -0.21782 Z7 2.21477 0.00009 0.00000 0.10734 0.08288 2.29766 X8 6.00995 0.00009 0.00000 0.06826 0.06165 6.07160 Y8 -0.80952 0.00017 0.00000 0.13024 0.10964 -0.69989 Z8 -1.00862 0.00002 0.00000 0.09353 0.07070 -0.93792 X9 4.35852 -0.00012 0.00000 0.02337 0.02234 4.38086 Y9 -3.06382 0.00002 0.00000 -0.01612 -0.01753 -3.08135 Z9 0.90545 -0.00015 0.00000 -0.10797 -0.09877 0.80668 X10 -2.97863 0.00017 0.00000 0.00436 0.00790 -2.97073 Y10 2.16878 0.00087 0.00000 0.00419 0.00935 2.17813 Z10 0.82473 -0.00008 0.00000 0.02590 0.01325 0.83799 X11 -2.33299 -0.00025 0.00000 0.00933 0.00759 -2.32540 Y11 3.48872 -0.00023 0.00000 0.00558 -0.00477 3.48395 Z11 -0.62619 -0.00009 0.00000 0.02997 0.00097 -0.62522 X12 -2.01753 0.00008 0.00000 -0.00005 0.01162 -2.00591 Y12 2.69018 -0.00020 0.00000 -0.01220 0.01023 2.70042 Z12 2.57906 0.00026 0.00000 0.03382 0.01168 2.59074 X13 -5.02227 -0.00007 0.00000 0.00354 0.00821 -5.01406 Y13 2.30370 -0.00007 0.00000 0.00794 0.01719 2.32089 Z13 1.05971 -0.00010 0.00000 0.01865 0.01351 1.07322 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 35 minutes 28.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 17:28:46 2010.