Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3880. 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 17-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; -------------- p-Benzoquinone -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76353 -1.22668 -0.00002 C 0.72284 -1.24087 0.00001 C 1.43253 -0.10071 0.00001 C 0.76353 1.22668 0. C -0.72285 1.24087 0. C -1.43253 0.10071 0. H 1.18774 -2.22253 0.00002 H 2.51858 -0.08441 0.00002 O 1.4107 2.26642 -0.00001 H -1.18775 2.22253 0. H -2.51858 0.08441 0. O -1.4107 -2.26642 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763528 -1.226679 -0.000020 2 6 0 0.722844 -1.240871 0.000005 3 6 0 1.432527 -0.100708 0.000008 4 6 0 0.763530 1.226677 -0.000002 5 6 0 -0.722846 1.240873 -0.000002 6 6 0 -1.432525 0.100707 -0.000004 7 1 0 1.187745 -2.222531 0.000016 8 1 0 2.518584 -0.084414 0.000019 9 8 0 1.410699 2.266420 -0.000005 10 1 0 -1.187746 2.222532 0.000003 11 1 0 -2.518583 0.084411 0.000003 12 8 0 -1.410700 -2.266419 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486440 0.000000 3 C 2.467887 1.342990 0.000000 4 C 2.889785 2.467884 1.486441 0.000000 5 C 2.467887 2.872120 2.538793 1.486443 0.000000 6 C 1.486442 2.538789 2.872123 2.467887 1.342990 7 H 2.190705 1.086181 2.135897 3.475197 3.955442 8 H 3.475202 2.135902 1.086180 2.190702 3.501893 9 O 4.114486 3.574106 2.367228 1.224701 2.367226 10 H 3.475200 3.955442 3.501896 2.190709 1.086180 11 H 2.190702 3.501889 3.955444 3.475203 2.135902 12 O 1.224701 2.367227 3.574108 4.114486 3.574107 6 7 8 9 10 6 C 0.000000 7 H 3.501893 0.000000 8 H 3.955444 2.518468 0.000000 9 O 3.574106 4.494484 2.598813 0.000000 10 H 2.135897 5.039995 4.365648 2.598815 0.000000 11 H 1.086180 4.365644 5.039996 4.494487 2.518470 12 O 2.367227 2.598816 4.494489 5.339187 4.494485 11 12 11 H 0.000000 12 O 2.598809 0.000000 Stoichiometry C6H4O2 Framework group C1[X(C6H4O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444893 0.000000 -0.000020 2 6 0 0.671494 1.269394 0.000005 3 6 0 -0.671496 1.269397 0.000008 4 6 0 -1.444892 0.000001 -0.000002 5 6 0 -0.671495 -1.269396 -0.000002 6 6 0 0.671495 -1.269395 -0.000004 7 1 0 1.259231 2.182824 0.000016 8 1 0 -1.259238 2.182823 0.000019 9 8 0 -2.669594 -0.000002 -0.000005 10 1 0 -1.259231 -2.182826 0.000003 11 1 0 1.259239 -2.182820 0.000003 12 8 0 2.669594 0.000000 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2341849 1.6508973 1.2550470 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.730451953531 0.000000000000 -0.000038582346 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 2.730451953531 0.000000000000 -0.000038582346 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 2.730451953531 0.000000000000 -0.000038582346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.730451953531 0.000000000000 -0.000038582346 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.268940500238 2.398806928895 0.000010055992 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 C2 Shell 6 SP 3 bf 17 - 20 1.268940500238 2.398806928895 0.000010055992 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 C2 Shell 7 SP 1 bf 21 - 24 1.268940500238 2.398806928895 0.000010055992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.268940500238 2.398806928895 0.000010055992 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.268943488887 2.398812603133 0.000014338867 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 C3 Shell 10 SP 3 bf 32 - 35 -1.268943488887 2.398812603133 0.000014338867 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 C3 Shell 11 SP 1 bf 36 - 39 -1.268943488887 2.398812603133 0.000014338867 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.268943488887 2.398812603133 0.000014338867 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.730451107510 0.000002686713 -0.000004271345 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 -2.730451107510 0.000002686713 -0.000004271345 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 -2.730451107510 0.000002686713 -0.000004271345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.730451107510 0.000002686713 -0.000004271345 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.268941089649 -2.398810451511 -0.000003526604 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.268941089649 -2.398810451511 -0.000003526604 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.268941089649 -2.398810451511 -0.000003526604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.268941089649 -2.398810451511 -0.000003526604 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.268942063557 -2.398809747018 -0.000007023920 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 1.268942063557 -2.398809747018 -0.000007023920 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 1.268942063557 -2.398809747018 -0.000007023920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.268942063557 -2.398809747018 -0.000007023920 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.379601167348 4.124939579419 0.000030677062 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 2.379601167348 4.124939579419 0.000030677062 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.379614124916 4.124936814133 0.000035456368 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 -2.379614124916 4.124936814133 0.000035456368 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 29 S 6 bf 95 - 95 -5.044800632125 -0.000003897298 -0.000010372136 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 O9 Shell 30 SP 3 bf 96 - 99 -5.044800632125 -0.000003897298 -0.000010372136 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 O9 Shell 31 SP 1 bf 100 - 103 -5.044800632125 -0.000003897298 -0.000010372136 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 32 D 1 bf 104 - 109 -5.044800632125 -0.000003897298 -0.000010372136 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -2.379601612339 -4.124942481445 0.000006008010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -2.379601612339 -4.124942481445 0.000006008010 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 2.379616165022 -4.124932331702 0.000004861324 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 2.379616165022 -4.124932331702 0.000004861324 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 5.044801309276 0.000000000000 0.000022503807 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 O12 Shell 38 SP 3 bf 115 - 118 5.044801309276 0.000000000000 0.000022503807 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 O12 Shell 39 SP 1 bf 119 - 122 5.044801309276 0.000000000000 0.000022503807 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 5.044801309276 0.000000000000 0.000022503807 0.8000000000D+00 0.1000000000D+01 There are 128 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9793870535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 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) (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) (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) = -381.451686844 A.U. after 13 cycles Convg = 0.6158D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 33 vectors were produced by pass 5. 8 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 222 with in-core refinement. Isotropic polarizability for W= 0.000000 62.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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1.04156 1.09032 1.11231 Alpha virt. eigenvalues -- 1.18762 1.20112 1.24146 1.26600 1.36996 Alpha virt. eigenvalues -- 1.40856 1.41323 1.41511 1.41857 1.45669 Alpha virt. eigenvalues -- 1.50566 1.64729 1.67868 1.74830 1.78356 Alpha virt. eigenvalues -- 1.79782 1.80263 1.82672 1.86404 1.88234 Alpha virt. eigenvalues -- 1.88612 1.90479 1.91691 2.02108 2.03270 Alpha virt. eigenvalues -- 2.04052 2.04684 2.09240 2.12707 2.21544 Alpha virt. eigenvalues -- 2.24886 2.30294 2.31450 2.47272 2.55877 Alpha virt. eigenvalues -- 2.56693 2.59316 2.59351 2.61281 2.66717 Alpha virt. eigenvalues -- 2.74435 2.80431 2.94009 2.94570 2.99984 Alpha virt. eigenvalues -- 3.16392 3.28209 3.91267 3.91816 4.07189 Alpha virt. eigenvalues -- 4.09593 4.27676 4.34586 4.43647 4.75114 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.16479 -19.16478 -10.29912 -10.29911 -10.23132 1 1 C 1S 0.00007 -0.00002 -0.69778 0.70654 -0.00005 2 2S -0.00005 0.00026 -0.03510 0.03494 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0.00000 0.00000 102 3PY 0.00000 0.00000 0.29212 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.17360 0.00000 104 4XX -0.00601 0.00000 0.00000 0.00000 -0.01588 105 4YY -0.00657 0.00000 0.00000 0.00000 -0.00902 106 4ZZ -0.00327 0.00000 0.00000 0.00000 -0.00380 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 111 2S 0.00014 -0.00061 0.00069 0.00000 0.00028 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PX 0.17651 102 3PY 0.00000 0.40446 103 3PZ 0.00000 0.00000 0.22627 104 4XX 0.00000 0.00000 0.00000 0.00312 105 4YY 0.00000 0.00000 0.00000 -0.00006 0.00059 106 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00014 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S -0.00021 -0.00024 0.00000 0.00000 0.00000 111 2S -0.00283 0.00424 0.00000 -0.00011 0.00009 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00003 -0.00003 0.00000 0.00000 0.00000 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4ZZ 0.00034 107 4XY 0.00000 0.00182 108 4XZ 0.00000 0.00000 0.00215 109 4YZ 0.00000 0.00000 0.00000 0.00001 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.21413 111 2S 0.00002 -0.00002 0.00000 0.00000 0.09966 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 2S 0.00000 0.00000 0.00000 0.00000 -0.00084 114 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.12943 112 11 H 1S -0.00084 0.21413 113 2S -0.00440 0.09966 0.12943 114 12 O 1S 0.00000 0.00000 -0.00001 2.07893 115 2S 0.00000 0.00000 0.00014 -0.04299 0.50852 116 2PX 0.00000 0.00000 -0.00061 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00069 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00001 -0.00017 0.00028 -0.04085 0.45836 120 3PX -0.00003 -0.00021 -0.00283 0.00000 0.00000 121 3PY -0.00003 -0.00024 0.00424 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 -0.00011 -0.00036 -0.00601 124 4YY 0.00000 0.00000 0.00009 -0.00038 -0.00657 125 4ZZ 0.00000 0.00000 0.00002 -0.00047 -0.00327 126 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2PX 0.60985 117 2PY 0.00000 0.84295 118 2PZ 0.00000 0.00000 0.53347 119 3S 0.00000 0.00000 0.00000 0.75536 120 3PX 0.16367 0.00000 0.00000 0.00000 0.17651 121 3PY 0.00000 0.29212 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.17360 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.01588 0.00000 124 4YY 0.00000 0.00000 0.00000 -0.00902 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00380 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3PY 0.40446 122 3PZ 0.00000 0.22627 123 4XX 0.00000 0.00000 0.00312 124 4YY 0.00000 0.00000 -0.00006 0.00059 125 4ZZ 0.00000 0.00000 -0.00010 0.00014 0.00034 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 126 4XY 0.00182 127 4XZ 0.00000 0.00215 128 4YZ 0.00000 0.00000 0.00001 Gross orbital populations: 1 1 1 C 1S 1.99229 2 2S 0.72919 3 2PX 0.74142 4 2PY 0.74941 5 2PZ 0.48906 6 3S 0.39227 7 3PX 0.03324 8 3PY 0.09600 9 3PZ 0.29829 10 4XX 0.01241 11 4YY -0.00325 12 4ZZ -0.02658 13 4XY 0.04181 14 4XZ 0.01548 15 4YZ 0.00467 16 2 C 1S 1.99196 17 2S 0.71580 18 2PX 0.78579 19 2PY 0.73939 20 2PZ 0.53904 21 3S 0.56139 22 3PX 0.17917 23 3PY 0.23421 24 3PZ 0.40488 25 4XX 0.00428 26 4YY 0.00775 27 4ZZ -0.02409 28 4XY 0.01488 29 4XZ 0.00524 30 4YZ 0.00142 31 3 C 1S 1.99196 32 2S 0.71580 33 2PX 0.78579 34 2PY 0.73939 35 2PZ 0.53904 36 3S 0.56139 37 3PX 0.17917 38 3PY 0.23421 39 3PZ 0.40488 40 4XX 0.00428 41 4YY 0.00775 42 4ZZ -0.02409 43 4XY 0.01488 44 4XZ 0.00524 45 4YZ 0.00142 46 4 C 1S 1.99229 47 2S 0.72919 48 2PX 0.74142 49 2PY 0.74941 50 2PZ 0.48906 51 3S 0.39227 52 3PX 0.03324 53 3PY 0.09600 54 3PZ 0.29829 55 4XX 0.01241 56 4YY -0.00325 57 4ZZ -0.02658 58 4XY 0.04181 59 4XZ 0.01548 60 4YZ 0.00467 61 5 C 1S 1.99196 62 2S 0.71580 63 2PX 0.78579 64 2PY 0.73939 65 2PZ 0.53904 66 3S 0.56139 67 3PX 0.17917 68 3PY 0.23421 69 3PZ 0.40488 70 4XX 0.00428 71 4YY 0.00775 72 4ZZ -0.02409 73 4XY 0.01488 74 4XZ 0.00524 75 4YZ 0.00142 76 6 C 1S 1.99196 77 2S 0.71580 78 2PX 0.78579 79 2PY 0.73939 80 2PZ 0.53904 81 3S 0.56139 82 3PX 0.17917 83 3PY 0.23421 84 3PZ 0.40488 85 4XX 0.00428 86 4YY 0.00775 87 4ZZ -0.02409 88 4XY 0.01488 89 4XZ 0.00524 90 4YZ 0.00142 91 7 H 1S 0.52623 92 2S 0.30247 93 8 H 1S 0.52623 94 2S 0.30247 95 9 O 1S 1.99247 96 2S 0.91199 97 2PX 0.92808 98 2PY 1.15581 99 2PZ 0.76763 100 3S 1.05710 101 3PX 0.43981 102 3PY 0.69534 103 3PZ 0.51306 104 4XX 0.00017 105 4YY -0.01596 106 4ZZ -0.00845 107 4XY 0.00697 108 4XZ 0.01061 109 4YZ 0.00005 110 10 H 1S 0.52623 111 2S 0.30247 112 11 H 1S 0.52623 113 2S 0.30247 114 12 O 1S 1.99247 115 2S 0.91199 116 2PX 0.92808 117 2PY 1.15581 118 2PZ 0.76763 119 3S 1.05710 120 3PX 0.43981 121 3PY 0.69534 122 3PZ 0.51306 123 4XX 0.00017 124 4YY -0.01596 125 4ZZ -0.00845 126 4XY 0.00697 127 4XZ 0.01061 128 4YZ 0.00005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414970 0.369471 -0.007933 -0.025079 -0.007933 0.369473 2 C 0.369471 5.229319 0.419057 -0.007933 -0.000211 -0.108876 3 C -0.007933 0.419057 5.229314 0.369473 -0.108876 -0.000210 4 C -0.025079 -0.007933 0.369473 4.414972 0.369471 -0.007933 5 C -0.007933 -0.000211 -0.108876 0.369471 5.229319 0.419056 6 C 0.369473 -0.108876 -0.000210 -0.007933 0.419056 5.229317 7 H -0.031707 0.346121 -0.032155 0.003011 -0.000611 0.006170 8 H 0.003011 -0.032155 0.346121 -0.031707 0.006170 -0.000611 9 O -0.000053 0.005851 -0.065104 0.510202 -0.065105 0.005851 10 H 0.003011 -0.000611 0.006170 -0.031707 0.346122 -0.032155 11 H -0.031707 0.006170 -0.000611 0.003011 -0.032155 0.346121 12 O 0.510203 -0.065105 0.005851 -0.000053 0.005851 -0.065105 7 8 9 10 11 12 1 C -0.031707 0.003011 -0.000053 0.003011 -0.031707 0.510203 2 C 0.346121 -0.032155 0.005851 -0.000611 0.006170 -0.065105 3 C -0.032155 0.346121 -0.065104 0.006170 -0.000611 0.005851 4 C 0.003011 -0.031707 0.510202 -0.031707 0.003011 -0.000053 5 C -0.000611 0.006170 -0.065105 0.346122 -0.032155 0.005851 6 C 0.006170 -0.000611 0.005851 -0.032155 0.346121 -0.065105 7 H 0.542876 -0.006091 -0.000064 0.000015 -0.000124 0.001259 8 H -0.006091 0.542875 0.001259 -0.000124 0.000015 -0.000064 9 O -0.000064 0.001259 8.060652 0.001259 -0.000064 0.000000 10 H 0.000015 -0.000124 0.001259 0.542875 -0.006091 -0.000064 11 H -0.000124 0.000015 -0.000064 -0.006091 0.542875 0.001259 12 O 0.001259 -0.000064 0.000000 -0.000064 0.001259 8.060651 Mulliken atomic charges: 1 1 C 0.434275 2 C -0.161099 3 C -0.161096 4 C 0.434273 5 C -0.161098 6 C -0.161097 7 H 0.171302 8 H 0.171302 9 O -0.454683 10 H 0.171302 11 H 0.171302 12 O -0.454682 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.434275 2 C 0.010203 3 C 0.010206 4 C 0.434273 5 C 0.010203 6 C 0.010205 7 H 0.000000 8 H 0.000000 9 O -0.454683 10 H 0.000000 11 H 0.000000 12 O -0.454682 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.743111 2 C -0.098113 3 C -0.098114 4 C 0.743110 5 C -0.098113 6 C -0.098114 7 H 0.043127 8 H 0.043129 9 O -0.633141 10 H 0.043128 11 H 0.043128 12 O -0.633139 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.743111 2 C -0.054985 3 C -0.054985 4 C 0.743110 5 C -0.054985 6 C -0.054986 7 H 0.000000 8 H 0.000000 9 O -0.633141 10 H 0.000000 11 H 0.000000 12 O -0.633139 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5257 YY= -37.0761 ZZ= -44.4646 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1702 YY= 10.2794 ZZ= 2.8909 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5467 YYYY= -274.8761 ZZZZ= -41.1632 XXXY= -0.0001 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= -0.0005 XXYY= -156.1298 XXZZ= -119.7945 YYZZ= -64.1667 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 3.219793870535D+02 E-N=-1.533468984229D+03 KE= 3.780049220359D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.16479 29.02581 2 (A)--O -19.16478 29.02747 3 (A)--O -10.29912 15.88718 4 (A)--O -10.29911 15.88473 5 (A)--O -10.23132 15.87241 6 (A)--O -10.23131 15.87223 7 (A)--O -10.23049 15.88738 8 (A)--O -10.23049 15.88627 9 (A)--O -1.06038 2.61832 10 (A)--O -1.05841 2.66178 11 (A)--O -0.86114 1.61122 12 (A)--O -0.79378 1.63682 13 (A)--O -0.70817 1.87378 14 (A)--O -0.64216 1.41572 15 (A)--O -0.60716 1.53674 16 (A)--O -0.51385 1.47219 17 (A)--O -0.50785 1.75725 18 (A)--O -0.48752 1.67311 19 (A)--O -0.46568 1.20269 20 (A)--O -0.44298 1.28802 21 (A)--O -0.43929 2.11554 22 (A)--O -0.42041 2.05948 23 (A)--O -0.40962 1.68553 24 (A)--O -0.40230 1.54262 25 (A)--O -0.30551 1.70455 26 (A)--O -0.30417 1.12601 27 (A)--O -0.27882 2.40945 28 (A)--O -0.27056 2.26814 29 (A)--V -0.12991 1.83548 30 (A)--V -0.02649 1.34654 31 (A)--V 0.01182 1.98147 32 (A)--V 0.08878 1.01355 33 (A)--V 0.11531 0.99079 34 (A)--V 0.13386 1.96177 35 (A)--V 0.14366 1.15935 36 (A)--V 0.17475 2.09830 37 (A)--V 0.17680 1.20926 38 (A)--V 0.23740 1.60304 39 (A)--V 0.26823 1.64539 40 (A)--V 0.27658 1.90827 41 (A)--V 0.34247 2.39503 42 (A)--V 0.34860 2.29473 43 (A)--V 0.45367 2.58628 44 (A)--V 0.46168 2.15334 45 (A)--V 0.47621 1.99223 46 (A)--V 0.48875 1.64393 47 (A)--V 0.49883 2.05412 48 (A)--V 0.52388 2.08014 49 (A)--V 0.55605 2.01061 50 (A)--V 0.57503 2.14368 51 (A)--V 0.60168 1.86175 52 (A)--V 0.63077 2.23566 53 (A)--V 0.63315 2.07103 54 (A)--V 0.64015 3.03868 55 (A)--V 0.64913 3.33277 56 (A)--V 0.67641 2.63082 57 (A)--V 0.73064 2.12677 58 (A)--V 0.75578 2.42834 59 (A)--V 0.77804 2.34458 60 (A)--V 0.82383 2.83359 61 (A)--V 0.82696 2.80400 62 (A)--V 0.84238 2.50869 63 (A)--V 0.86790 2.45966 64 (A)--V 0.87486 2.50963 65 (A)--V 0.90387 2.37120 66 (A)--V 0.94748 2.46692 67 (A)--V 0.95675 2.14776 68 (A)--V 0.97185 3.48908 69 (A)--V 1.00466 3.44215 70 (A)--V 1.01728 2.62215 71 (A)--V 1.04156 2.92658 72 (A)--V 1.09032 3.12394 73 (A)--V 1.11231 2.40642 74 (A)--V 1.18762 2.26766 75 (A)--V 1.20112 2.37385 76 (A)--V 1.24146 2.45595 77 (A)--V 1.26600 2.77827 78 (A)--V 1.36996 2.53387 79 (A)--V 1.40856 2.58100 80 (A)--V 1.41323 2.64922 81 (A)--V 1.41511 2.65117 82 (A)--V 1.41857 2.65077 83 (A)--V 1.45669 2.68271 84 (A)--V 1.50566 2.66809 85 (A)--V 1.64729 3.23012 86 (A)--V 1.67868 2.94615 87 (A)--V 1.74830 2.80137 88 (A)--V 1.78356 3.14896 89 (A)--V 1.79782 2.94703 90 (A)--V 1.80263 2.85977 91 (A)--V 1.82672 3.45607 92 (A)--V 1.86404 3.12672 93 (A)--V 1.88234 3.10452 94 (A)--V 1.88612 3.12607 95 (A)--V 1.90479 3.13587 96 (A)--V 1.91691 3.39844 97 (A)--V 2.02108 4.09853 98 (A)--V 2.03270 3.75351 99 (A)--V 2.04052 3.42112 100 (A)--V 2.04684 3.29745 101 (A)--V 2.09240 3.55303 102 (A)--V 2.12707 3.36163 103 (A)--V 2.21544 3.48206 104 (A)--V 2.24886 3.74254 105 (A)--V 2.30294 3.85055 106 (A)--V 2.31450 3.60811 107 (A)--V 2.47272 4.16436 108 (A)--V 2.55877 3.81660 109 (A)--V 2.56693 3.88213 110 (A)--V 2.59316 4.17535 111 (A)--V 2.59351 3.86051 112 (A)--V 2.61281 4.60074 113 (A)--V 2.66717 4.50976 114 (A)--V 2.74435 4.55986 115 (A)--V 2.80431 4.50799 116 (A)--V 2.94009 5.08767 117 (A)--V 2.94570 4.47802 118 (A)--V 2.99984 5.01538 119 (A)--V 3.16392 4.91591 120 (A)--V 3.28209 5.22617 121 (A)--V 3.91267 10.11816 122 (A)--V 3.91816 10.27634 123 (A)--V 4.07189 10.45353 124 (A)--V 4.09593 10.17834 125 (A)--V 4.27676 10.14464 126 (A)--V 4.34586 10.93574 127 (A)--V 4.43647 10.71400 128 (A)--V 4.75114 11.16882 Total kinetic energy from orbitals= 3.780049220359D+02 Exact polarizability: 103.959 0.000 60.161 0.000 0.000 24.677 Approx polarizability: 240.588 0.000 79.648 0.001 0.000 37.973 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081549 0.000131702 0.000008024 2 6 -0.000080412 0.000178536 -0.000002770 3 6 -0.000198413 -0.000004865 -0.000000116 4 6 -0.000082994 -0.000130218 -0.000000240 5 6 0.000082352 -0.000179756 -0.000000073 6 6 0.000197165 0.000004587 -0.000002659 7 1 0.000032372 -0.000201442 -0.000000049 8 1 0.000195580 0.000059041 0.000000365 9 8 0.000192108 0.000307716 0.000000007 10 1 -0.000032365 0.000201594 0.000000359 11 1 -0.000195450 -0.000058983 -0.000000130 12 8 -0.000191493 -0.000307910 -0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307910 RMS 0.000132650 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000082( 1) 0.000132( 13) 0.000008( 25) 2 C -0.000080( 2) 0.000179( 14) -0.000003( 26) 3 C -0.000198( 3) -0.000005( 15) 0.000000( 27) 4 C -0.000083( 4) -0.000130( 16) 0.000000( 28) 5 C 0.000082( 5) -0.000180( 17) 0.000000( 29) 6 C 0.000197( 6) 0.000005( 18) -0.000003( 30) 7 H 0.000032( 7) -0.000201( 19) 0.000000( 31) 8 H 0.000196( 8) 0.000059( 20) 0.000000( 32) 9 O 0.000192( 9) 0.000308( 21) 0.000000( 33) 10 H -0.000032( 10) 0.000202( 22) 0.000000( 34) 11 H -0.000195( 11) -0.000059( 23) 0.000000( 35) 12 O -0.000191( 12) -0.000308( 24) -0.000003( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000307910 RMS 0.000132650 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9793870535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 321.9793870535 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) = -381.451872470 A.U. after 10 cycles Convg = 0.4781D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 62.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16626 -19.16334 -10.30085 -10.29737 -10.23133 Alpha occ. eigenvalues -- -10.23132 -10.23050 -10.23050 -1.06167 -1.05714 Alpha occ. eigenvalues -- -0.86115 -0.79378 -0.70818 -0.64217 -0.60717 Alpha occ. eigenvalues -- -0.51385 -0.50791 -0.48755 -0.46570 -0.44309 Alpha occ. eigenvalues -- -0.43941 -0.42022 -0.40954 -0.40229 -0.30551 Alpha occ. eigenvalues -- -0.30417 -0.27931 -0.27008 Alpha virt. eigenvalues -- -0.12992 -0.02649 0.01181 0.08865 0.11518 Alpha virt. eigenvalues -- 0.13387 0.14376 0.17473 0.17691 0.23722 Alpha virt. eigenvalues -- 0.26841 0.27658 0.34248 0.34860 0.45365 Alpha virt. eigenvalues -- 0.46167 0.47618 0.48877 0.49884 0.52388 Alpha virt. eigenvalues -- 0.55604 0.57502 0.60166 0.63078 0.63315 Alpha virt. eigenvalues -- 0.63977 0.64951 0.67644 0.73066 0.75524 Alpha virt. eigenvalues -- 0.77848 0.82379 0.82675 0.84257 0.86783 Alpha virt. eigenvalues -- 0.87495 0.90385 0.94747 0.95680 0.97143 Alpha virt. eigenvalues -- 1.00507 1.01730 1.04138 1.09049 1.11232 Alpha virt. eigenvalues -- 1.18755 1.20111 1.24156 1.26600 1.36989 Alpha virt. eigenvalues -- 1.40855 1.41326 1.41511 1.41860 1.45669 Alpha virt. eigenvalues -- 1.50564 1.64728 1.67867 1.74818 1.78350 Alpha virt. eigenvalues -- 1.79781 1.80274 1.82672 1.86404 1.88190 Alpha virt. eigenvalues -- 1.88656 1.90483 1.91691 2.02107 2.03271 Alpha virt. eigenvalues -- 2.04051 2.04684 2.09241 2.12706 2.21544 Alpha virt. eigenvalues -- 2.24884 2.30296 2.31450 2.47272 2.55863 Alpha virt. eigenvalues -- 2.56693 2.59316 2.59365 2.61280 2.66717 Alpha virt. eigenvalues -- 2.74434 2.80431 2.93994 2.94569 3.00000 Alpha virt. eigenvalues -- 3.16393 3.28208 3.91188 3.91894 4.07188 Alpha virt. eigenvalues -- 4.09592 4.27676 4.34586 4.43646 4.75114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.412435 0.371160 -0.007709 -0.025085 -0.007709 0.371161 2 C 0.371160 5.230141 0.418996 -0.008155 -0.000219 -0.106949 3 C -0.007709 0.418996 5.228580 0.367819 -0.110796 -0.000218 4 C -0.025085 -0.008155 0.367819 4.417728 0.367818 -0.008155 5 C -0.007709 -0.000219 -0.110796 0.367818 5.228585 0.418995 6 C 0.371161 -0.106949 -0.000218 -0.008155 0.418995 5.230138 7 H -0.032953 0.345413 -0.031961 0.003029 -0.000637 0.006231 8 H 0.002993 -0.032340 0.346769 -0.030494 0.006108 -0.000586 9 O -0.000048 0.005823 -0.064557 0.509683 -0.064558 0.005823 10 H 0.002993 -0.000586 0.006108 -0.030494 0.346769 -0.032340 11 H -0.032953 0.006231 -0.000637 0.003029 -0.031961 0.345412 12 O 0.510554 -0.065651 0.005880 -0.000059 0.005880 -0.065651 7 8 9 10 11 12 1 C -0.032953 0.002993 -0.000048 0.002993 -0.032953 0.510554 2 C 0.345413 -0.032340 0.005823 -0.000586 0.006231 -0.065651 3 C -0.031961 0.346769 -0.064557 0.006108 -0.000637 0.005880 4 C 0.003029 -0.030494 0.509683 -0.030494 0.003029 -0.000059 5 C -0.000637 0.006108 -0.064558 0.346769 -0.031961 0.005880 6 C 0.006231 -0.000586 0.005823 -0.032340 0.345412 -0.065651 7 H 0.550370 -0.006092 -0.000065 0.000015 -0.000127 0.001329 8 H -0.006092 0.535513 0.001189 -0.000120 0.000015 -0.000064 9 O -0.000065 0.001189 8.047561 0.001189 -0.000065 0.000000 10 H 0.000015 -0.000120 0.001189 0.535514 -0.006092 -0.000064 11 H -0.000127 0.000015 -0.000065 -0.006092 0.550370 0.001329 12 O 0.001329 -0.000064 0.000000 -0.000064 0.001329 8.073883 Mulliken atomic charges: 1 1 C 0.435161 2 C -0.163862 3 C -0.158273 4 C 0.433337 5 C -0.158276 6 C -0.163860 7 H 0.165449 8 H 0.177109 9 O -0.441975 10 H 0.177108 11 H 0.165449 12 O -0.467367 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.435161 2 C 0.001587 3 C 0.018835 4 C 0.433337 5 C 0.018833 6 C 0.001589 7 H 0.000000 8 H 0.000000 9 O -0.441975 10 H 0.000000 11 H 0.000000 12 O -0.467367 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.761753 2 C -0.110564 3 C -0.085615 4 C 0.724310 5 C -0.085614 6 C -0.110565 7 H 0.038332 8 H 0.047901 9 O -0.607565 10 H 0.047900 11 H 0.038332 12 O -0.658607 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.761753 2 C -0.072232 3 C -0.037714 4 C 0.724310 5 C -0.037713 6 C -0.072232 7 H 0.000000 8 H 0.000000 9 O -0.607565 10 H 0.000000 11 H 0.000000 12 O -0.658607 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4993 Y= 0.0000 Z= 0.0000 Tot= 0.4993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5263 YY= -37.0765 ZZ= -44.4649 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1704 YY= 10.2794 ZZ= 2.8910 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5807 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.7607 XXY= 0.0000 XXZ= -0.0001 XZZ= -0.2505 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5550 YYYY= -274.8843 ZZZZ= -41.1638 XXXY= -0.0001 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= -0.0005 XXYY= -156.1342 XXZZ= -119.7956 YYZZ= -64.1669 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 3.219793870535D+02 E-N=-1.533468912656D+03 KE= 3.780048796667D+02 Exact polarizability: 103.958 0.000 60.168 0.000 0.000 24.677 Approx polarizability: 240.572 0.000 79.666 0.001 0.000 37.973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002240970 -0.000000361 0.000008056 2 6 0.000017841 -0.000731381 -0.000002783 3 6 0.000185276 0.000379059 -0.000000121 4 6 -0.001847902 -0.000001649 -0.000000245 5 6 0.000185383 -0.000380033 -0.000000082 6 6 0.000018841 0.000733732 -0.000002669 7 1 0.000095468 0.000200801 -0.000000050 8 1 -0.000223408 0.000075278 0.000000367 9 8 0.001553134 0.000000489 0.000000010 10 1 -0.000223978 -0.000074439 0.000000360 11 1 0.000094913 -0.000201632 -0.000000131 12 8 0.002385403 0.000000136 -0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385403 RMS 0.000710639 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9793870535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 321.9793870535 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) = -381.451872466 A.U. after 10 cycles Convg = 0.4781D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 62.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16626 -19.16334 -10.30085 -10.29737 -10.23133 Alpha occ. eigenvalues -- -10.23132 -10.23050 -10.23050 -1.06167 -1.05714 Alpha occ. eigenvalues -- -0.86115 -0.79378 -0.70818 -0.64217 -0.60717 Alpha occ. eigenvalues -- -0.51385 -0.50791 -0.48755 -0.46570 -0.44309 Alpha occ. eigenvalues -- -0.43941 -0.42022 -0.40954 -0.40229 -0.30551 Alpha occ. eigenvalues -- -0.30417 -0.27931 -0.27008 Alpha virt. eigenvalues -- -0.12992 -0.02649 0.01181 0.08865 0.11518 Alpha virt. eigenvalues -- 0.13387 0.14376 0.17473 0.17691 0.23722 Alpha virt. eigenvalues -- 0.26841 0.27658 0.34248 0.34860 0.45365 Alpha virt. eigenvalues -- 0.46167 0.47618 0.48877 0.49884 0.52388 Alpha virt. eigenvalues -- 0.55604 0.57502 0.60166 0.63078 0.63315 Alpha virt. eigenvalues -- 0.63977 0.64951 0.67644 0.73066 0.75524 Alpha virt. eigenvalues -- 0.77848 0.82379 0.82675 0.84257 0.86783 Alpha virt. eigenvalues -- 0.87495 0.90385 0.94747 0.95680 0.97143 Alpha virt. eigenvalues -- 1.00507 1.01730 1.04138 1.09049 1.11232 Alpha virt. eigenvalues -- 1.18755 1.20111 1.24156 1.26600 1.36989 Alpha virt. eigenvalues -- 1.40855 1.41326 1.41511 1.41860 1.45669 Alpha virt. eigenvalues -- 1.50564 1.64728 1.67867 1.74818 1.78350 Alpha virt. eigenvalues -- 1.79781 1.80274 1.82672 1.86404 1.88190 Alpha virt. eigenvalues -- 1.88656 1.90483 1.91691 2.02107 2.03271 Alpha virt. eigenvalues -- 2.04051 2.04684 2.09241 2.12706 2.21544 Alpha virt. eigenvalues -- 2.24884 2.30296 2.31450 2.47272 2.55863 Alpha virt. eigenvalues -- 2.56693 2.59316 2.59365 2.61280 2.66717 Alpha virt. eigenvalues -- 2.74434 2.80431 2.93994 2.94569 3.00000 Alpha virt. eigenvalues -- 3.16393 3.28208 3.91188 3.91894 4.07188 Alpha virt. eigenvalues -- 4.09592 4.27676 4.34586 4.43646 4.75114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.417726 0.367817 -0.008156 -0.025085 -0.008156 0.367819 2 C 0.367817 5.228585 0.418996 -0.007708 -0.000219 -0.110796 3 C -0.008156 0.418996 5.230136 0.371161 -0.106949 -0.000218 4 C -0.025085 -0.007708 0.371161 4.412436 0.371160 -0.007709 5 C -0.008156 -0.000219 -0.106949 0.371160 5.230141 0.418995 6 C 0.367819 -0.110796 -0.000218 -0.007709 0.418995 5.228582 7 H -0.030494 0.346769 -0.032340 0.002993 -0.000586 0.006108 8 H 0.003029 -0.031961 0.345413 -0.032953 0.006231 -0.000637 9 O -0.000059 0.005880 -0.065650 0.510553 -0.065651 0.005880 10 H 0.003029 -0.000637 0.006231 -0.032953 0.345413 -0.031961 11 H -0.030494 0.006108 -0.000586 0.002993 -0.032340 0.346768 12 O 0.509684 -0.064558 0.005823 -0.000048 0.005823 -0.064557 7 8 9 10 11 12 1 C -0.030494 0.003029 -0.000059 0.003029 -0.030494 0.509684 2 C 0.346769 -0.031961 0.005880 -0.000637 0.006108 -0.064558 3 C -0.032340 0.345413 -0.065650 0.006231 -0.000586 0.005823 4 C 0.002993 -0.032953 0.510553 -0.032953 0.002993 -0.000048 5 C -0.000586 0.006231 -0.065651 0.345413 -0.032340 0.005823 6 C 0.006108 -0.000637 0.005880 -0.031961 0.346768 -0.064557 7 H 0.535514 -0.006092 -0.000064 0.000015 -0.000120 0.001189 8 H -0.006092 0.550369 0.001329 -0.000127 0.000015 -0.000065 9 O -0.000064 0.001329 8.073884 0.001329 -0.000064 0.000000 10 H 0.000015 -0.000127 0.001329 0.550369 -0.006092 -0.000065 11 H -0.000120 0.000015 -0.000064 -0.006092 0.535514 0.001189 12 O 0.001189 -0.000065 0.000000 -0.000065 0.001189 8.047560 Mulliken atomic charges: 1 1 C 0.433338 2 C -0.158276 3 C -0.163859 4 C 0.435160 5 C -0.163861 6 C -0.158275 7 H 0.177108 8 H 0.165449 9 O -0.467367 10 H 0.165449 11 H 0.177108 12 O -0.441975 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.433338 2 C 0.018832 3 C 0.001591 4 C 0.435160 5 C 0.001588 6 C 0.018834 7 H 0.000000 8 H 0.000000 9 O -0.467367 10 H 0.000000 11 H 0.000000 12 O -0.441975 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.724311 2 C -0.085614 3 C -0.110564 4 C 0.761752 5 C -0.110563 6 C -0.085615 7 H 0.047900 8 H 0.038333 9 O -0.658607 10 H 0.038332 11 H 0.047900 12 O -0.607565 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.724311 2 C -0.037715 3 C -0.072231 4 C 0.761752 5 C -0.072231 6 C -0.037715 7 H 0.000000 8 H 0.000000 9 O -0.658607 10 H 0.000000 11 H 0.000000 12 O -0.607565 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4993 Y= 0.0000 Z= 0.0000 Tot= 0.4993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5263 YY= -37.0765 ZZ= -44.4649 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1704 YY= 10.2794 ZZ= 2.8910 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5807 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.7606 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.2505 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5550 YYYY= -274.8843 ZZZZ= -41.1638 XXXY= -0.0002 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= -0.0005 XXYY= -156.1342 XXZZ= -119.7956 YYZZ= -64.1669 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 3.219793870535D+02 E-N=-1.533468912653D+03 KE= 3.780048796715D+02 Exact polarizability: 103.958 0.000 60.168 0.000 0.000 24.677 Approx polarizability: 240.572 0.000 79.666 0.001 0.000 37.973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001847225 -0.000000364 0.000007991 2 6 -0.000185411 0.000382331 -0.000002758 3 6 -0.000017979 -0.000734643 -0.000000111 4 6 0.002240286 -0.000001647 -0.000000234 5 6 -0.000017862 0.000733672 -0.000000065 6 6 -0.000184416 -0.000379977 -0.000002650 7 1 0.000223871 0.000074384 -0.000000049 8 1 -0.000095002 0.000201691 0.000000364 9 8 -0.002385362 0.000000486 0.000000004 10 1 -0.000095573 -0.000200854 0.000000357 11 1 0.000223315 -0.000075217 -0.000000129 12 8 -0.001553092 0.000000137 -0.000002720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385362 RMS 0.000710657 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9793870535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 321.9793870204 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) = -381.451794255 A.U. after 9 cycles Convg = 0.5151D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 62.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16479 -19.16479 -10.29912 -10.29911 -10.23378 Alpha occ. eigenvalues -- -10.23296 -10.22887 -10.22805 -1.06039 -1.05842 Alpha occ. eigenvalues -- -0.86122 -0.79374 -0.70822 -0.64215 -0.60719 Alpha occ. eigenvalues -- -0.51400 -0.50784 -0.48758 -0.46559 -0.44301 Alpha occ. eigenvalues -- -0.43935 -0.42037 -0.40963 -0.40219 -0.30691 Alpha occ. eigenvalues -- -0.30278 -0.27883 -0.27056 Alpha virt. eigenvalues -- -0.12995 -0.02649 0.01181 0.08756 0.11648 Alpha virt. eigenvalues -- 0.13388 0.14254 0.17469 0.17788 0.23736 Alpha virt. eigenvalues -- 0.26820 0.27666 0.34246 0.34859 0.45368 Alpha virt. eigenvalues -- 0.46170 0.47613 0.48866 0.49849 0.52428 Alpha virt. eigenvalues -- 0.55606 0.57494 0.60168 0.63077 0.63320 Alpha virt. eigenvalues -- 0.64014 0.64914 0.67638 0.73070 0.75576 Alpha virt. eigenvalues -- 0.77802 0.82086 0.82994 0.84187 0.86783 Alpha virt. eigenvalues -- 0.87526 0.90397 0.94752 0.95677 0.97185 Alpha virt. eigenvalues -- 1.00465 1.01726 1.04158 1.09031 1.11228 Alpha virt. eigenvalues -- 1.18762 1.20110 1.24151 1.26601 1.36993 Alpha virt. eigenvalues -- 1.40846 1.41332 1.41510 1.41847 1.45679 Alpha virt. eigenvalues -- 1.50565 1.64727 1.67868 1.74829 1.78354 Alpha virt. eigenvalues -- 1.79781 1.80263 1.82672 1.86404 1.88234 Alpha virt. eigenvalues -- 1.88606 1.90462 1.91713 2.02107 2.03229 Alpha virt. eigenvalues -- 2.04093 2.04681 2.09239 2.12707 2.21543 Alpha virt. eigenvalues -- 2.24885 2.30293 2.31449 2.47272 2.55877 Alpha virt. eigenvalues -- 2.56694 2.59313 2.59351 2.61280 2.66716 Alpha virt. eigenvalues -- 2.74436 2.80430 2.94007 2.94571 2.99984 Alpha virt. eigenvalues -- 3.16392 3.28209 3.91266 3.91815 4.07172 Alpha virt. eigenvalues -- 4.09609 4.27670 4.34590 4.43646 4.75113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.415101 0.368215 -0.008164 -0.025079 -0.007701 0.370598 2 C 0.368215 5.232157 0.420295 -0.008163 -0.000235 -0.108853 3 C -0.008164 0.420295 5.232152 0.368217 -0.108853 -0.000234 4 C -0.025079 -0.008163 0.368217 4.415102 0.370597 -0.007701 5 C -0.007701 -0.000235 -0.108853 0.370597 5.226788 0.417821 6 C 0.370598 -0.108853 -0.000234 -0.007701 0.417821 5.226786 7 H -0.031781 0.343984 -0.033359 0.003087 -0.000673 0.006348 8 H 0.003087 -0.033358 0.343984 -0.031781 0.006348 -0.000673 9 O -0.000053 0.005814 -0.065078 0.510181 -0.065141 0.005888 10 H 0.002937 -0.000552 0.005997 -0.031613 0.348033 -0.030993 11 H -0.031614 0.005997 -0.000552 0.002937 -0.030993 0.348032 12 O 0.510182 -0.065079 0.005814 -0.000053 0.005888 -0.065141 7 8 9 10 11 12 1 C -0.031781 0.003087 -0.000053 0.002937 -0.031614 0.510182 2 C 0.343984 -0.033358 0.005814 -0.000552 0.005997 -0.065079 3 C -0.033359 0.343984 -0.065078 0.005997 -0.000552 0.005814 4 C 0.003087 -0.031781 0.510181 -0.031613 0.002937 -0.000053 5 C -0.000673 0.006348 -0.065141 0.348033 -0.030993 0.005888 6 C 0.006348 -0.000673 0.005888 -0.030993 0.348032 -0.065141 7 H 0.555127 -0.006416 -0.000066 0.000015 -0.000124 0.001534 8 H -0.006416 0.555126 0.001534 -0.000124 0.000015 -0.000066 9 O -0.000066 0.001534 8.060665 0.000991 -0.000063 0.000000 10 H 0.000015 -0.000124 0.000991 0.530980 -0.005785 -0.000063 11 H -0.000124 0.000015 -0.000063 -0.005785 0.530981 0.000991 12 O 0.001534 -0.000066 0.000000 -0.000063 0.000991 8.060665 Mulliken atomic charges: 1 1 C 0.434272 2 C -0.160224 3 C -0.160221 4 C 0.434270 5 C -0.161877 6 C -0.161876 7 H 0.162323 8 H 0.162323 9 O -0.454672 10 H 0.180177 11 H 0.180177 12 O -0.454672 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.434272 2 C 0.002099 3 C 0.002103 4 C 0.434270 5 C 0.018300 6 C 0.018300 7 H 0.000000 8 H 0.000000 9 O -0.454672 10 H 0.000000 11 H 0.000000 12 O -0.454672 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.743132 2 C -0.095643 3 C -0.095643 4 C 0.743131 5 C -0.100499 6 C -0.100501 7 H 0.035653 8 H 0.035654 9 O -0.633166 10 H 0.050524 11 H 0.050523 12 O -0.633166 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.743132 2 C -0.059990 3 C -0.059989 4 C 0.743131 5 C -0.049975 6 C -0.049977 7 H 0.000000 8 H 0.000000 9 O -0.633166 10 H 0.000000 11 H 0.000000 12 O -0.633166 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2890 Z= 0.0000 Tot= 0.2890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5261 YY= -37.0785 ZZ= -44.4648 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1696 YY= 10.2779 ZZ= 2.8917 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7723 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.6589 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.1340 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5459 YYYY= -274.9067 ZZZZ= -41.1635 XXXY= -0.0001 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= -0.0005 XXYY= -156.1385 XXZZ= -119.7951 YYZZ= -64.1680 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 3.219793870204D+02 E-N=-1.533468679421D+03 KE= 3.780049427655D+02 Exact polarizability: 103.969 0.000 60.169 0.000 0.000 24.677 Approx polarizability: 240.632 0.000 79.666 0.001 0.000 37.973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156179 -0.001577369 0.000008019 2 6 -0.000529289 0.000096981 -0.000002763 3 6 0.000529140 0.000093716 -0.000000118 4 6 0.000155425 -0.001578651 -0.000000243 5 6 -0.000308480 0.000429821 -0.000000072 6 6 0.000309449 0.000429882 -0.000002664 7 1 0.000258928 0.000193078 -0.000000045 8 1 -0.000258454 0.000193957 0.000000369 9 8 -0.000367151 0.000960039 0.000000008 10 1 -0.000061144 -0.000100178 0.000000357 11 1 0.000060488 -0.000100964 -0.000000132 12 8 0.000367267 0.000959689 -0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001578651 RMS 0.000486381 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9793870535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 321.9793870865 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) = -381.451794273 A.U. after 9 cycles Convg = 0.5070D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 62.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16479 -19.16479 -10.29912 -10.29911 -10.23378 Alpha occ. eigenvalues -- -10.23296 -10.22887 -10.22805 -1.06039 -1.05842 Alpha occ. eigenvalues -- -0.86122 -0.79374 -0.70822 -0.64215 -0.60719 Alpha occ. eigenvalues -- -0.51400 -0.50784 -0.48758 -0.46559 -0.44301 Alpha occ. eigenvalues -- -0.43935 -0.42037 -0.40963 -0.40219 -0.30691 Alpha occ. eigenvalues -- -0.30278 -0.27883 -0.27056 Alpha virt. eigenvalues -- -0.12995 -0.02649 0.01181 0.08756 0.11648 Alpha virt. eigenvalues -- 0.13388 0.14254 0.17469 0.17788 0.23736 Alpha virt. eigenvalues -- 0.26820 0.27666 0.34246 0.34859 0.45368 Alpha virt. eigenvalues -- 0.46170 0.47613 0.48866 0.49849 0.52428 Alpha virt. eigenvalues -- 0.55606 0.57494 0.60168 0.63077 0.63320 Alpha virt. eigenvalues -- 0.64014 0.64914 0.67638 0.73070 0.75576 Alpha virt. eigenvalues -- 0.77802 0.82086 0.82994 0.84187 0.86783 Alpha virt. eigenvalues -- 0.87526 0.90397 0.94752 0.95677 0.97185 Alpha virt. eigenvalues -- 1.00465 1.01726 1.04158 1.09031 1.11228 Alpha virt. eigenvalues -- 1.18762 1.20110 1.24151 1.26601 1.36993 Alpha virt. eigenvalues -- 1.40846 1.41332 1.41510 1.41847 1.45679 Alpha virt. eigenvalues -- 1.50565 1.64727 1.67868 1.74829 1.78354 Alpha virt. eigenvalues -- 1.79781 1.80263 1.82672 1.86404 1.88234 Alpha virt. eigenvalues -- 1.88606 1.90462 1.91713 2.02107 2.03229 Alpha virt. eigenvalues -- 2.04092 2.04681 2.09239 2.12707 2.21543 Alpha virt. eigenvalues -- 2.24885 2.30293 2.31449 2.47272 2.55877 Alpha virt. eigenvalues -- 2.56694 2.59313 2.59351 2.61280 2.66716 Alpha virt. eigenvalues -- 2.74436 2.80430 2.94007 2.94571 2.99984 Alpha virt. eigenvalues -- 3.16392 3.28209 3.91266 3.91815 4.07172 Alpha virt. eigenvalues -- 4.09609 4.27670 4.34590 4.43646 4.75113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.415101 0.370597 -0.007701 -0.025079 -0.008164 0.368217 2 C 0.370597 5.226788 0.417822 -0.007701 -0.000235 -0.108853 3 C -0.007701 0.417822 5.226783 0.370598 -0.108853 -0.000234 4 C -0.025079 -0.007701 0.370598 4.415102 0.368215 -0.008163 5 C -0.008164 -0.000235 -0.108853 0.368215 5.232157 0.420294 6 C 0.368217 -0.108853 -0.000234 -0.008163 0.420294 5.232155 7 H -0.031614 0.348032 -0.030993 0.002937 -0.000552 0.005997 8 H 0.002937 -0.030993 0.348032 -0.031614 0.005997 -0.000552 9 O -0.000053 0.005888 -0.065141 0.510181 -0.065079 0.005815 10 H 0.003087 -0.000673 0.006348 -0.031781 0.343985 -0.033358 11 H -0.031781 0.006348 -0.000673 0.003087 -0.033358 0.343984 12 O 0.510182 -0.065141 0.005888 -0.000053 0.005814 -0.065079 7 8 9 10 11 12 1 C -0.031614 0.002937 -0.000053 0.003087 -0.031781 0.510182 2 C 0.348032 -0.030993 0.005888 -0.000673 0.006348 -0.065141 3 C -0.030993 0.348032 -0.065141 0.006348 -0.000673 0.005888 4 C 0.002937 -0.031614 0.510181 -0.031781 0.003087 -0.000053 5 C -0.000552 0.005997 -0.065079 0.343985 -0.033358 0.005814 6 C 0.005997 -0.000552 0.005815 -0.033358 0.343984 -0.065079 7 H 0.530981 -0.005785 -0.000063 0.000015 -0.000124 0.000991 8 H -0.005785 0.530980 0.000991 -0.000124 0.000015 -0.000063 9 O -0.000063 0.000991 8.060665 0.001534 -0.000066 0.000000 10 H 0.000015 -0.000124 0.001534 0.555126 -0.006416 -0.000066 11 H -0.000124 0.000015 -0.000066 -0.006416 0.555127 0.001534 12 O 0.000991 -0.000063 0.000000 -0.000066 0.001534 8.060665 Mulliken atomic charges: 1 1 C 0.434272 2 C -0.161878 3 C -0.161875 4 C 0.434270 5 C -0.160223 6 C -0.160222 7 H 0.180177 8 H 0.180177 9 O -0.454672 10 H 0.162323 11 H 0.162323 12 O -0.454672 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.434272 2 C 0.018299 3 C 0.018302 4 C 0.434270 5 C 0.002100 6 C 0.002101 7 H 0.000000 8 H 0.000000 9 O -0.454672 10 H 0.000000 11 H 0.000000 12 O -0.454672 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.743132 2 C -0.100500 3 C -0.100500 4 C 0.743131 5 C -0.095643 6 C -0.095644 7 H 0.050523 8 H 0.050524 9 O -0.633166 10 H 0.035654 11 H 0.035653 12 O -0.633166 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.743132 2 C -0.049977 3 C -0.049975 4 C 0.743131 5 C -0.059989 6 C -0.059991 7 H 0.000000 8 H 0.000000 9 O -0.633166 10 H 0.000000 11 H 0.000000 12 O -0.633166 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2890 Z= 0.0000 Tot= 0.2890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5261 YY= -37.0785 ZZ= -44.4648 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1696 YY= 10.2779 ZZ= 2.8917 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7724 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.6590 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.1340 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5459 YYYY= -274.9067 ZZZZ= -41.1635 XXXY= -0.0001 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= -0.0005 XXYY= -156.1385 XXZZ= -119.7951 YYZZ= -64.1680 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 3.219793870865D+02 E-N=-1.533468679515D+03 KE= 3.780049427612D+02 Exact polarizability: 103.969 0.000 60.169 0.000 0.000 24.677 Approx polarizability: 240.632 0.000 79.666 0.001 0.000 37.973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156180 0.001576645 0.000008026 2 6 0.000308453 -0.000427528 -0.000002777 3 6 -0.000308591 -0.000430793 -0.000000115 4 6 0.000155414 0.001575355 -0.000000236 5 6 0.000529254 -0.000094689 -0.000000076 6 6 -0.000528290 -0.000094630 -0.000002653 7 1 0.000061045 0.000100129 -0.000000053 8 1 -0.000060573 0.000101018 0.000000362 9 8 -0.000367147 -0.000959063 0.000000006 10 1 -0.000259023 -0.000193122 0.000000361 11 1 0.000258374 -0.000193907 -0.000000128 12 8 0.000367263 -0.000959415 -0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576645 RMS 0.000485866 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9793870535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 321.9793870535 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) = -381.451730924 A.U. after 8 cycles Convg = 0.8449D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 62.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16479 -19.16479 -10.29912 -10.29911 -10.23132 Alpha occ. eigenvalues -- -10.23131 -10.23049 -10.23049 -1.06038 -1.05842 Alpha occ. eigenvalues -- -0.86114 -0.79378 -0.70817 -0.64216 -0.60716 Alpha occ. eigenvalues -- -0.51385 -0.50785 -0.48752 -0.46568 -0.44298 Alpha occ. eigenvalues -- -0.43930 -0.42041 -0.40963 -0.40230 -0.30551 Alpha occ. eigenvalues -- -0.30417 -0.27882 -0.27056 Alpha virt. eigenvalues -- -0.12992 -0.02649 0.01181 0.08878 0.11531 Alpha virt. eigenvalues -- 0.13386 0.14366 0.17475 0.17680 0.23740 Alpha virt. eigenvalues -- 0.26823 0.27658 0.34247 0.34860 0.45366 Alpha virt. eigenvalues -- 0.46167 0.47601 0.48894 0.49882 0.52388 Alpha virt. eigenvalues -- 0.55602 0.57503 0.60172 0.63074 0.63315 Alpha virt. eigenvalues -- 0.64015 0.64913 0.67643 0.73060 0.75580 Alpha virt. eigenvalues -- 0.77804 0.82383 0.82696 0.84238 0.86790 Alpha virt. eigenvalues -- 0.87486 0.90387 0.94748 0.95675 0.97186 Alpha virt. eigenvalues -- 1.00463 1.01731 1.04156 1.09031 1.11232 Alpha virt. eigenvalues -- 1.18762 1.20112 1.24146 1.26600 1.36996 Alpha virt. eigenvalues -- 1.40855 1.41323 1.41512 1.41856 1.45669 Alpha virt. eigenvalues -- 1.50566 1.64729 1.67868 1.74830 1.78356 Alpha virt. eigenvalues -- 1.79782 1.80263 1.82672 1.86404 1.88234 Alpha virt. eigenvalues -- 1.88612 1.90478 1.91691 2.02108 2.03270 Alpha virt. eigenvalues -- 2.04052 2.04684 2.09240 2.12707 2.21544 Alpha virt. eigenvalues -- 2.24886 2.30294 2.31450 2.47272 2.55877 Alpha virt. eigenvalues -- 2.56693 2.59316 2.59351 2.61281 2.66717 Alpha virt. eigenvalues -- 2.74434 2.80431 2.94009 2.94570 2.99984 Alpha virt. eigenvalues -- 3.16392 3.28208 3.91267 3.91816 4.07189 Alpha virt. eigenvalues -- 4.09593 4.27676 4.34586 4.43647 4.75114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.415080 0.369441 -0.007919 -0.025086 -0.007919 0.369443 2 C 0.369441 5.229400 0.418996 -0.007919 -0.000227 -0.108860 3 C -0.007919 0.418996 5.229395 0.369443 -0.108861 -0.000226 4 C -0.025086 -0.007919 0.369443 4.415082 0.369441 -0.007919 5 C -0.007919 -0.000227 -0.108861 0.369441 5.229400 0.418995 6 C 0.369443 -0.108860 -0.000226 -0.007919 0.418995 5.229397 7 H -0.031706 0.346123 -0.032160 0.003011 -0.000611 0.006170 8 H 0.003011 -0.032160 0.346123 -0.031706 0.006170 -0.000611 9 O -0.000054 0.005853 -0.065104 0.510135 -0.065104 0.005853 10 H 0.003011 -0.000611 0.006170 -0.031706 0.346124 -0.032160 11 H -0.031707 0.006170 -0.000611 0.003011 -0.032160 0.346123 12 O 0.510136 -0.065104 0.005853 -0.000054 0.005853 -0.065104 7 8 9 10 11 12 1 C -0.031706 0.003011 -0.000054 0.003011 -0.031707 0.510136 2 C 0.346123 -0.032160 0.005853 -0.000611 0.006170 -0.065104 3 C -0.032160 0.346123 -0.065104 0.006170 -0.000611 0.005853 4 C 0.003011 -0.031706 0.510135 -0.031706 0.003011 -0.000054 5 C -0.000611 0.006170 -0.065104 0.346124 -0.032160 0.005853 6 C 0.006170 -0.000611 0.005853 -0.032160 0.346123 -0.065104 7 H 0.542876 -0.006091 -0.000064 0.000015 -0.000124 0.001258 8 H -0.006091 0.542875 0.001258 -0.000124 0.000015 -0.000064 9 O -0.000064 0.001258 8.060710 0.001258 -0.000064 0.000000 10 H 0.000015 -0.000124 0.001258 0.542875 -0.006091 -0.000064 11 H -0.000124 0.000015 -0.000064 -0.006091 0.542875 0.001258 12 O 0.001258 -0.000064 0.000000 -0.000064 0.001258 8.060710 Mulliken atomic charges: 1 1 C 0.434268 2 C -0.161101 3 C -0.161098 4 C 0.434266 5 C -0.161100 6 C -0.161099 7 H 0.171304 8 H 0.171305 9 O -0.454676 10 H 0.171304 11 H 0.171304 12 O -0.454676 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.434268 2 C 0.010203 3 C 0.010207 4 C 0.434266 5 C 0.010204 6 C 0.010205 7 H 0.000000 8 H 0.000000 9 O -0.454676 10 H 0.000000 11 H 0.000000 12 O -0.454676 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.743167 2 C -0.098135 3 C -0.098135 4 C 0.743166 5 C -0.098134 6 C -0.098136 7 H 0.043132 8 H 0.043133 9 O -0.633161 10 H 0.043132 11 H 0.043132 12 O -0.633161 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.743167 2 C -0.055003 3 C -0.055002 4 C 0.743166 5 C -0.055002 6 C -0.055004 7 H 0.000000 8 H 0.000000 9 O -0.633161 10 H 0.000000 11 H 0.000000 12 O -0.633161 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1186 Tot= 0.1186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5256 YY= -37.0761 ZZ= -44.4648 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1701 YY= 10.2794 ZZ= 2.8907 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1362 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3185 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1735 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5453 YYYY= -274.8758 ZZZZ= -41.1638 XXXY= -0.0001 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= -0.0005 XXYY= -156.1297 XXZZ= -119.7949 YYZZ= -64.1670 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 3.219793870535D+02 E-N=-1.533468929961D+03 KE= 3.780048978826D+02 Exact polarizability: 103.961 0.000 60.160 0.000 0.000 24.677 Approx polarizability: 240.589 0.000 79.649 0.001 0.000 37.973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155433 -0.000000366 -0.000583757 2 6 -0.000108576 -0.000162234 0.000189609 3 6 0.000108449 -0.000165504 0.000192263 4 6 0.000154823 -0.000001652 -0.000592021 5 6 0.000108558 0.000164532 0.000192307 6 6 -0.000107575 0.000164588 0.000189721 7 1 0.000154306 0.000134574 -0.000226805 8 1 -0.000153849 0.000135473 -0.000226391 9 8 -0.000363769 0.000000489 0.000660542 10 1 -0.000154418 -0.000134634 -0.000226398 11 1 0.000153750 -0.000135404 -0.000226886 12 8 0.000363734 0.000000138 0.000657818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660542 RMS 0.000265991 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.9793870535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 321.9793870535 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) = -381.451730887 A.U. after 8 cycles Convg = 0.8015D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 128 NOA= 28 NOB= 28 NVA= 100 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 62.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16479 -19.16479 -10.29912 -10.29911 -10.23132 Alpha occ. eigenvalues -- -10.23131 -10.23049 -10.23049 -1.06038 -1.05842 Alpha occ. eigenvalues -- -0.86114 -0.79378 -0.70817 -0.64216 -0.60716 Alpha occ. eigenvalues -- -0.51385 -0.50785 -0.48752 -0.46568 -0.44298 Alpha occ. eigenvalues -- -0.43930 -0.42041 -0.40963 -0.40230 -0.30551 Alpha occ. eigenvalues -- -0.30417 -0.27882 -0.27056 Alpha virt. eigenvalues -- -0.12992 -0.02649 0.01181 0.08878 0.11531 Alpha virt. eigenvalues -- 0.13386 0.14366 0.17475 0.17680 0.23740 Alpha virt. eigenvalues -- 0.26823 0.27658 0.34247 0.34860 0.45366 Alpha virt. eigenvalues -- 0.46167 0.47601 0.48894 0.49882 0.52388 Alpha virt. eigenvalues -- 0.55602 0.57503 0.60172 0.63074 0.63315 Alpha virt. eigenvalues -- 0.64015 0.64913 0.67643 0.73060 0.75580 Alpha virt. eigenvalues -- 0.77804 0.82383 0.82696 0.84238 0.86790 Alpha virt. eigenvalues -- 0.87486 0.90387 0.94748 0.95675 0.97186 Alpha virt. eigenvalues -- 1.00463 1.01731 1.04156 1.09031 1.11232 Alpha virt. eigenvalues -- 1.18762 1.20112 1.24146 1.26600 1.36996 Alpha virt. eigenvalues -- 1.40855 1.41323 1.41512 1.41856 1.45669 Alpha virt. eigenvalues -- 1.50566 1.64729 1.67868 1.74830 1.78356 Alpha virt. eigenvalues -- 1.79782 1.80263 1.82672 1.86404 1.88234 Alpha virt. eigenvalues -- 1.88612 1.90478 1.91691 2.02108 2.03270 Alpha virt. eigenvalues -- 2.04052 2.04684 2.09240 2.12707 2.21544 Alpha virt. eigenvalues -- 2.24886 2.30294 2.31450 2.47272 2.55877 Alpha virt. eigenvalues -- 2.56693 2.59316 2.59351 2.61281 2.66717 Alpha virt. eigenvalues -- 2.74434 2.80431 2.94009 2.94570 2.99984 Alpha virt. eigenvalues -- 3.16392 3.28208 3.91267 3.91816 4.07189 Alpha virt. eigenvalues -- 4.09593 4.27676 4.34586 4.43647 4.75114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.415082 0.369441 -0.007919 -0.025086 -0.007919 0.369442 2 C 0.369441 5.229399 0.418995 -0.007918 -0.000227 -0.108861 3 C -0.007919 0.418995 5.229395 0.369442 -0.108860 -0.000226 4 C -0.025086 -0.007918 0.369442 4.415082 0.369441 -0.007919 5 C -0.007919 -0.000227 -0.108860 0.369441 5.229400 0.418994 6 C 0.369442 -0.108861 -0.000226 -0.007919 0.418994 5.229397 7 H -0.031706 0.346124 -0.032160 0.003011 -0.000611 0.006170 8 H 0.003011 -0.032160 0.346124 -0.031706 0.006170 -0.000611 9 O -0.000054 0.005853 -0.065104 0.510135 -0.065104 0.005853 10 H 0.003011 -0.000611 0.006170 -0.031706 0.346124 -0.032160 11 H -0.031707 0.006170 -0.000611 0.003011 -0.032160 0.346123 12 O 0.510136 -0.065104 0.005853 -0.000054 0.005853 -0.065104 7 8 9 10 11 12 1 C -0.031706 0.003011 -0.000054 0.003011 -0.031707 0.510136 2 C 0.346124 -0.032160 0.005853 -0.000611 0.006170 -0.065104 3 C -0.032160 0.346124 -0.065104 0.006170 -0.000611 0.005853 4 C 0.003011 -0.031706 0.510135 -0.031706 0.003011 -0.000054 5 C -0.000611 0.006170 -0.065104 0.346124 -0.032160 0.005853 6 C 0.006170 -0.000611 0.005853 -0.032160 0.346123 -0.065104 7 H 0.542876 -0.006091 -0.000064 0.000015 -0.000124 0.001258 8 H -0.006091 0.542874 0.001258 -0.000124 0.000015 -0.000064 9 O -0.000064 0.001258 8.060710 0.001258 -0.000064 0.000000 10 H 0.000015 -0.000124 0.001258 0.542875 -0.006091 -0.000064 11 H -0.000124 0.000015 -0.000064 -0.006091 0.542875 0.001258 12 O 0.001258 -0.000064 0.000000 -0.000064 0.001258 8.060709 Mulliken atomic charges: 1 1 C 0.434266 2 C -0.161100 3 C -0.161098 4 C 0.434266 5 C -0.161100 6 C -0.161099 7 H 0.171304 8 H 0.171305 9 O -0.454676 10 H 0.171304 11 H 0.171304 12 O -0.454676 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.434266 2 C 0.010204 3 C 0.010206 4 C 0.434266 5 C 0.010204 6 C 0.010205 7 H 0.000000 8 H 0.000000 9 O -0.454676 10 H 0.000000 11 H 0.000000 12 O -0.454676 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.743166 2 C -0.098135 3 C -0.098135 4 C 0.743166 5 C -0.098135 6 C -0.098136 7 H 0.043132 8 H 0.043133 9 O -0.633161 10 H 0.043133 11 H 0.043132 12 O -0.633160 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.743166 2 C -0.055003 3 C -0.055002 4 C 0.743166 5 C -0.055002 6 C -0.055003 7 H 0.000000 8 H 0.000000 9 O -0.633161 10 H 0.000000 11 H 0.000000 12 O -0.633160 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 869.7463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1185 Tot= 0.1185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5256 YY= -37.0761 ZZ= -44.4648 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1701 YY= 10.2794 ZZ= 2.8906 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1362 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3183 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1738 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -876.5452 YYYY= -274.8757 ZZZZ= -41.1638 XXXY= -0.0001 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= -0.0005 XXYY= -156.1297 XXZZ= -119.7949 YYZZ= -64.1670 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 3.219793870535D+02 E-N=-1.533468930602D+03 KE= 3.780048979980D+02 Exact polarizability: 103.961 0.000 60.160 0.000 0.000 24.677 Approx polarizability: 240.589 0.000 79.649 0.001 0.000 37.973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155440 -0.000000359 0.000599804 2 6 -0.000108564 -0.000162229 -0.000195149 3 6 0.000108437 -0.000165495 -0.000192495 4 6 0.000154862 -0.000001645 0.000591542 5 6 0.000108552 0.000164522 -0.000192454 6 6 -0.000107569 0.000164581 -0.000195039 7 1 0.000154301 0.000134567 0.000226707 8 1 -0.000153850 0.000135468 0.000227122 9 8 -0.000363799 0.000000487 -0.000660529 10 1 -0.000154420 -0.000134633 0.000227116 11 1 0.000153746 -0.000135402 0.000226626 12 8 0.000363744 0.000000136 -0.000663250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663250 RMS 0.000267575 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.4583598997D-04 Isotropic polarizability= 62.93 Bohr**3. 1 2 3 1 0.103959D+03 2 0.403584D-05 0.601623D+02 3 0.238256D-03 0.120477D-03 0.246763D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.8823501199D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 1.4463753964D-03 Max difference in off-diagonal hyperpolarizabilities= 4.8967463937D-05 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.559633D-04 K= 2 block: 1 2 1 0.172669D-03 2 0.489619D-03 0.348474D-03 K= 3 block: 1 2 3 1 -0.734543D-03 2 -0.373147D-04 0.173080D-03 3 -0.445565D-05 0.126434D-04 -0.795203D-03 Full mass-weighted force constant matrix: Low frequencies --- -10.4186 -8.0018 -0.0013 -0.0012 -0.0001 11.9419 Low frequencies --- 97.9873 241.1832 339.0159 Diagonal vibrational polarizability: 3.5529165 6.5865966 39.1942788 Diagonal vibrational hyperpolarizability: 0.0000567 0.0002716 -0.0009761 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 -- 97.9873 241.1832 339.0159 Red. masses -- 9.2580 5.2748 3.4354 Frc consts -- 0.0524 0.1808 0.2326 IR Inten -- 13.0435 0.0000 0.0000 Raman Activ -- 0.0000 2.9364 0.0000 Depolar (P) -- 0.5155 0.7500 0.7500 Depolar (U) -- 0.6803 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 0.00 2 6 0.00 0.00 0.25 0.00 0.00 -0.24 0.00 0.00 0.23 3 6 0.00 0.00 0.25 0.00 0.00 0.24 0.00 0.00 -0.23 4 6 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 0.00 5 6 0.00 0.00 0.25 0.00 0.00 0.24 0.00 0.00 0.23 6 6 0.00 0.00 0.25 0.00 0.00 -0.24 0.00 0.00 -0.23 7 1 0.00 0.00 0.31 0.00 0.00 -0.40 0.00 0.00 0.44 8 1 0.00 0.00 0.31 0.00 0.00 0.40 0.00 0.00 -0.44 9 8 0.00 0.00 -0.43 0.00 0.00 -0.19 0.00 0.00 0.00 10 1 0.00 0.00 0.31 0.00 0.00 0.40 0.00 0.00 0.44 11 1 0.00 0.00 0.31 0.00 0.00 -0.40 0.00 0.00 -0.44 12 8 0.00 0.00 -0.43 0.00 0.00 0.19 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 411.8181 453.8121 454.8312 Red. masses -- 10.6829 4.9630 11.2128 Frc consts -- 1.0675 0.6022 1.3667 IR Inten -- 25.6718 0.0000 0.0000 Raman Activ -- 0.0000 0.3512 9.4853 Depolar (P) -- 0.7499 0.7500 0.3718 Depolar (U) -- 0.8571 0.8571 0.5421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 0.22 0.00 -0.39 0.00 0.00 2 6 0.03 0.24 0.00 0.03 0.20 0.00 -0.03 0.18 0.00 3 6 -0.03 0.24 0.00 0.03 -0.20 0.00 0.03 0.18 0.00 4 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.39 0.00 0.00 5 6 0.03 0.24 0.00 -0.03 -0.20 0.00 0.03 -0.18 0.00 6 6 -0.03 0.24 0.00 -0.03 0.20 0.00 -0.03 -0.18 0.00 7 1 0.00 0.27 0.00 -0.20 0.35 0.00 0.22 0.01 0.00 8 1 0.00 0.27 0.00 -0.20 -0.35 0.00 -0.22 0.01 0.00 9 8 0.00 -0.48 0.00 0.00 0.19 0.00 0.42 0.00 0.00 10 1 0.00 0.27 0.00 0.20 -0.35 0.00 -0.22 -0.01 0.00 11 1 0.00 0.27 0.00 0.20 0.35 0.00 0.22 -0.01 0.00 12 8 0.00 -0.48 0.00 0.00 -0.19 0.00 -0.42 0.00 0.00 7 8 9 A A A Frequencies -- 515.2041 601.9041 755.8326 Red. masses -- 1.9634 6.6532 3.9121 Frc consts -- 0.3071 1.4201 1.3168 IR Inten -- 1.7456 0.0000 0.6025 Raman Activ -- 0.0000 1.6905 0.0000 Depolar (P) -- 0.6403 0.7500 0.6557 Depolar (U) -- 0.7807 0.8571 0.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.07 0.00 -0.16 0.00 0.00 2 6 0.00 0.00 -0.02 0.31 0.07 0.00 0.17 -0.04 0.00 3 6 0.00 0.00 -0.02 0.31 -0.07 0.00 0.17 0.04 0.00 4 6 0.00 0.00 0.20 0.00 -0.07 0.00 -0.16 0.00 0.00 5 6 0.00 0.00 -0.02 -0.31 -0.07 0.00 0.17 -0.04 0.00 6 6 0.00 0.00 -0.02 -0.31 0.07 0.00 0.17 0.04 0.00 7 1 0.00 0.00 -0.48 0.36 0.03 0.00 0.39 -0.19 0.00 8 1 0.00 0.00 -0.48 0.36 -0.03 0.00 0.39 0.19 0.00 9 8 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.19 0.00 0.00 10 1 0.00 0.00 -0.48 -0.36 -0.03 0.00 0.39 -0.19 0.00 11 1 0.00 0.00 -0.48 -0.36 0.03 0.00 0.39 0.19 0.00 12 8 0.00 0.00 -0.06 0.00 0.20 0.00 -0.19 0.00 0.00 10 11 12 A A A Frequencies -- 761.6801 776.6909 797.7446 Red. masses -- 1.2324 7.3281 7.0208 Frc consts -- 0.4213 2.6046 2.6325 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.1565 10.4162 8.1135 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.45 2 6 0.00 0.00 -0.07 0.04 0.35 0.00 0.00 0.00 -0.18 3 6 0.00 0.00 -0.07 -0.04 0.35 0.00 0.00 0.00 0.18 4 6 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 -0.45 5 6 0.00 0.00 0.07 -0.04 -0.35 0.00 0.00 0.00 0.18 6 6 0.00 0.00 0.07 0.04 -0.35 0.00 0.00 0.00 -0.18 7 1 0.00 0.00 0.49 0.14 0.30 0.00 0.00 0.00 -0.34 8 1 0.00 0.00 0.49 -0.14 0.30 0.00 0.00 0.00 0.34 9 8 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.09 10 1 0.00 0.00 -0.49 -0.14 -0.30 0.00 0.00 0.00 0.34 11 1 0.00 0.00 -0.49 0.14 -0.30 0.00 0.00 0.00 -0.34 12 8 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 -0.09 13 14 15 A A A Frequencies -- 906.5762 950.4026 1015.5201 Red. masses -- 2.0284 3.7319 1.2747 Frc consts -- 0.9822 1.9861 0.7745 IR Inten -- 75.0978 18.4459 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.2127 0.6931 0.7442 Depolar (U) -- 0.3508 0.8187 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.10 0.07 0.23 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 -0.10 0.07 -0.23 0.00 0.00 0.00 0.08 4 6 0.00 0.00 0.16 -0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.10 0.07 0.23 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.10 0.07 -0.23 0.00 0.00 0.00 0.08 7 1 0.00 0.00 0.48 -0.18 0.40 0.00 0.00 0.00 0.49 8 1 0.00 0.00 0.48 -0.18 -0.40 0.00 0.00 0.00 -0.49 9 8 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.48 -0.18 0.40 0.00 0.00 0.00 0.49 11 1 0.00 0.00 0.48 -0.18 -0.40 0.00 0.00 0.00 -0.49 12 8 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1026.7515 1089.6439 1174.8147 Red. masses -- 1.2460 1.4384 1.0717 Frc consts -- 0.7739 1.0063 0.8715 IR Inten -- 0.0000 48.3828 0.0000 Raman Activ -- 0.0111 0.0000 42.4192 Depolar (P) -- 0.7500 0.4511 0.4480 Depolar (U) -- 0.8571 0.6217 0.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.07 0.03 0.06 0.00 0.03 -0.01 0.00 3 6 0.00 0.00 -0.07 -0.03 0.06 0.00 -0.03 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.07 0.03 0.06 0.00 -0.03 0.01 0.00 6 6 0.00 0.00 0.07 -0.03 0.06 0.00 0.03 0.01 0.00 7 1 0.00 0.00 -0.49 0.45 -0.20 0.00 0.43 -0.26 0.00 8 1 0.00 0.00 0.49 -0.45 -0.20 0.00 -0.43 -0.26 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 10 1 0.00 0.00 0.49 0.45 -0.20 0.00 -0.43 0.26 0.00 11 1 0.00 0.00 -0.49 -0.45 -0.20 0.00 0.43 0.26 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1240.6892 1327.7584 1395.4723 Red. masses -- 2.1350 2.8175 1.5345 Frc consts -- 1.9363 2.9265 1.7606 IR Inten -- 0.0000 81.0802 5.4998 Raman Activ -- 4.9837 0.0000 0.0000 Depolar (P) -- 0.7500 0.7236 0.7377 Depolar (U) -- 0.8571 0.8397 0.8490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 0.00 0.26 0.00 0.01 0.00 0.00 2 6 -0.03 -0.05 0.00 0.01 -0.08 0.00 0.06 -0.08 0.00 3 6 -0.03 0.05 0.00 -0.01 -0.08 0.00 0.06 0.08 0.00 4 6 0.00 -0.21 0.00 0.00 0.26 0.00 0.01 0.00 0.00 5 6 0.03 0.05 0.00 0.01 -0.08 0.00 0.06 -0.08 0.00 6 6 0.03 -0.05 0.00 -0.01 -0.08 0.00 0.06 0.08 0.00 7 1 0.36 -0.30 0.00 0.35 -0.30 0.00 -0.43 0.22 0.00 8 1 0.36 0.30 0.00 -0.35 -0.30 0.00 -0.43 -0.22 0.00 9 8 0.00 0.03 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 10 1 -0.36 0.30 0.00 0.35 -0.30 0.00 -0.43 0.22 0.00 11 1 -0.36 -0.30 0.00 -0.35 -0.30 0.00 -0.43 -0.22 0.00 12 8 0.00 -0.03 0.00 0.00 -0.04 0.00 -0.04 0.00 0.00 22 23 24 A A A Frequencies -- 1406.0992 1659.5785 1694.0891 Red. masses -- 2.3375 7.5794 8.2614 Frc consts -- 2.7229 12.2993 13.9693 IR Inten -- 0.0000 15.9994 0.0000 Raman Activ -- 20.8005 0.0000 6.6918 Depolar (P) -- 0.7500 0.3542 0.1029 Depolar (U) -- 0.8571 0.5231 0.1866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.01 0.00 0.16 0.00 0.00 2 6 0.06 -0.14 0.00 0.38 -0.05 0.00 0.36 -0.04 0.00 3 6 0.06 0.14 0.00 -0.38 -0.05 0.00 -0.36 -0.04 0.00 4 6 0.00 -0.12 0.00 0.00 0.01 0.00 -0.16 0.00 0.00 5 6 -0.06 0.14 0.00 0.38 -0.05 0.00 -0.36 0.04 0.00 6 6 -0.06 -0.14 0.00 -0.38 -0.05 0.00 0.36 0.04 0.00 7 1 -0.44 0.17 0.00 -0.08 0.31 0.00 -0.07 0.29 0.00 8 1 -0.44 -0.17 0.00 0.08 0.31 0.00 0.07 0.29 0.00 9 8 0.00 0.01 0.00 0.00 0.02 0.00 0.18 0.00 0.00 10 1 0.44 -0.17 0.00 -0.08 0.31 0.00 0.07 -0.29 0.00 11 1 0.44 0.17 0.00 0.08 0.31 0.00 -0.07 -0.29 0.00 12 8 0.00 -0.01 0.00 0.00 0.02 0.00 -0.18 0.00 0.00 25 26 27 A A A Frequencies -- 1758.0375 1759.3808 3206.5772 Red. masses -- 9.3080 10.9929 1.0874 Frc consts -- 16.9498 20.0486 6.5873 IR Inten -- 0.0000 332.4004 3.4840 Raman Activ -- 241.6083 0.0000 0.0000 Depolar (P) -- 0.2707 0.2689 0.6372 Depolar (U) -- 0.4260 0.4239 0.7784 Atom AN X Y Z X Y Z X Y Z 1 6 0.46 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 2 6 -0.18 0.02 0.00 -0.05 0.01 0.00 -0.02 -0.04 0.00 3 6 0.18 0.02 0.00 -0.05 -0.01 0.00 -0.02 0.04 0.00 4 6 -0.46 0.00 0.00 0.53 0.00 0.00 0.00 0.00 0.00 5 6 0.18 -0.02 0.00 -0.05 0.01 0.00 -0.02 -0.04 0.00 6 6 -0.18 -0.02 0.00 -0.05 -0.01 0.00 -0.02 0.04 0.00 7 1 0.18 -0.20 0.00 0.17 -0.12 0.00 0.27 0.42 0.00 8 1 -0.18 -0.20 0.00 0.17 0.12 0.00 0.27 -0.42 0.00 9 8 0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 10 1 -0.18 0.20 0.00 0.17 -0.12 0.00 0.27 0.42 0.00 11 1 0.18 0.20 0.00 0.17 0.12 0.00 0.27 -0.42 0.00 12 8 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3206.9687 3222.8928 3225.2720 Red. masses -- 1.0874 1.0986 1.0991 Frc consts -- 6.5889 6.7234 6.7365 IR Inten -- 0.0000 8.6352 0.0000 Raman Activ -- 139.5705 0.0000 277.4657 Depolar (P) -- 0.7500 0.3966 0.1546 Depolar (U) -- 0.8571 0.5680 0.2678 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 6 0.02 0.04 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 3 6 0.02 -0.04 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.04 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 6 6 -0.02 0.04 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 7 1 -0.27 -0.42 0.00 0.27 0.42 0.00 -0.27 -0.42 0.00 8 1 -0.27 0.42 0.00 -0.27 0.42 0.00 0.27 -0.42 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.27 0.42 0.00 0.27 0.42 0.00 0.27 0.42 0.00 11 1 0.27 -0.42 0.00 -0.27 0.42 0.00 -0.27 0.42 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Molecular mass: 108.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 344.798901093.188081437.98698 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25120 0.07923 0.06023 Rotational constants (GHZ): 5.23418 1.65090 1.25505 Zero-point vibrational energy 224145.7 (Joules/Mol) 53.57210 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.98 347.01 487.77 592.51 652.93 (Kelvin) 654.40 741.26 866.00 1087.47 1095.89 1117.48 1147.78 1304.36 1367.42 1461.11 1477.26 1567.75 1690.29 1785.07 1910.35 2007.77 2023.06 2387.76 2437.41 2529.42 2531.35 4613.54 4614.11 4637.02 4640.44 Zero-point correction= 0.085373 (Hartree/Particle) Thermal correction to Energy= 0.091610 Thermal correction to Enthalpy= 0.092554 Thermal correction to Gibbs Free Energy= 0.054847 Sum of electronic and zero-point Energies= -381.366314 Sum of electronic and thermal Energies= -381.360077 Sum of electronic and thermal Enthalpies= -381.359133 Sum of electronic and thermal Free Energies= -381.396840 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.486 23.276 79.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.948 Rotational 0.889 2.981 27.785 Vibrational 55.709 17.315 11.629 Vibration 1 0.603 1.951 3.494 Vibration 2 0.658 1.777 1.794 Vibration 3 0.719 1.598 1.217 Vibration 4 0.776 1.445 0.920 Vibration 5 0.812 1.352 0.784 Vibration 6 0.813 1.350 0.781 Vibration 7 0.870 1.216 0.621 Vibration 8 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.591876D-25 -25.227769 -58.089085 Total V=0 0.109852D+15 14.040807 32.330153 Vib (Bot) 0.508930D-38 -38.293342 -88.173678 Vib (Bot) 1 0.209524D+01 0.321234 0.739668 Vib (Bot) 2 0.812556D+00 -0.090146 -0.207570 Vib (Bot) 3 0.548058D+00 -0.261173 -0.601374 Vib (Bot) 4 0.429027D+00 -0.367515 -0.846235 Vib (Bot) 5 0.376710D+00 -0.423993 -0.976279 Vib (Bot) 6 0.375553D+00 -0.425329 -0.979356 Vib (Bot) 7 0.314676D+00 -0.502136 -1.156211 Vib (Bot) 8 0.247593D+00 -0.606262 -1.395969 Vib (V=0) 0.944571D+01 0.975234 2.245560 Vib (V=0) 1 0.265407D+01 0.423913 0.976095 Vib (V=0) 2 0.145407D+01 0.162585 0.374366 Vib (V=0) 3 0.124187D+01 0.094075 0.216617 Vib (V=0) 4 0.115884D+01 0.064022 0.147416 Vib (V=0) 5 0.112603D+01 0.051549 0.118696 Vib (V=0) 6 0.112533D+01 0.051281 0.118078 Vib (V=0) 7 0.109078D+01 0.037737 0.086893 Vib (V=0) 8 0.105794D+01 0.024463 0.056328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441284D+08 7.644718 17.602614 Rotational 0.263545D+06 5.420854 12.481978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081549 0.000131702 0.000008024 2 6 -0.000080412 0.000178536 -0.000002770 3 6 -0.000198413 -0.000004865 -0.000000116 4 6 -0.000082994 -0.000130218 -0.000000240 5 6 0.000082352 -0.000179756 -0.000000073 6 6 0.000197165 0.000004587 -0.000002659 7 1 0.000032372 -0.000201442 -0.000000049 8 1 0.000195580 0.000059041 0.000000365 9 8 0.000192108 0.000307716 0.000000007 10 1 -0.000032365 0.000201594 0.000000359 11 1 -0.000195450 -0.000058983 -0.000000130 12 8 -0.000191493 -0.000307910 -0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307910 RMS 0.000132650 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000082( 1) 0.000132( 13) 0.000008( 25) 2 C -0.000080( 2) 0.000179( 14) -0.000003( 26) 3 C -0.000198( 3) -0.000005( 15) 0.000000( 27) 4 C -0.000083( 4) -0.000130( 16) 0.000000( 28) 5 C 0.000082( 5) -0.000180( 17) 0.000000( 29) 6 C 0.000197( 6) 0.000005( 18) -0.000003( 30) 7 H 0.000032( 7) -0.000201( 19) 0.000000( 31) 8 H 0.000196( 8) 0.000059( 20) 0.000000( 32) 9 O 0.000192( 9) 0.000308( 21) 0.000000( 33) 10 H -0.000032( 10) 0.000202( 22) 0.000000( 34) 11 H -0.000195( 11) -0.000059( 23) 0.000000( 35) 12 O -0.000191( 12) -0.000308( 24) -0.000003( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000307910 RMS 0.000132650 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 --- 0.00362 0.01148 0.01234 0.02708 0.03949 Eigenvalues --- 0.04784 0.05052 0.05147 0.05795 0.08109 Eigenvalues --- 0.08596 0.09995 0.10865 0.16631 0.16798 Eigenvalues --- 0.19378 0.26361 0.28293 0.30933 0.44832 Eigenvalues --- 0.46299 0.55297 0.72413 0.84878 0.94577 Eigenvalues --- 1.02805 1.39168 1.44761 1.55672 1.56441 Angle between quadratic step and forces= 54.83 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.44286 0.00008 0.00000 -0.00029 -0.00029 -1.44315 Y1 -2.31809 0.00013 0.00000 -0.00046 -0.00046 -2.31855 Z1 -0.00004 0.00001 0.00000 0.00004 0.00005 0.00001 X2 1.36598 -0.00008 0.00000 -0.00022 -0.00022 1.36576 Y2 -2.34491 0.00018 0.00000 0.00003 0.00003 -2.34487 Z2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X3 2.70708 -0.00020 0.00000 -0.00013 -0.00013 2.70695 Y3 -0.19031 0.00000 0.00000 0.00018 0.00018 -0.19013 Z3 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 X4 1.44286 -0.00008 0.00000 0.00028 0.00028 1.44315 Y4 2.31808 -0.00013 0.00000 0.00046 0.00046 2.31855 Z4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X5 -1.36598 0.00008 0.00000 0.00022 0.00022 -1.36576 Y5 2.34491 -0.00018 0.00000 -0.00004 -0.00004 2.34487 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.70708 0.00020 0.00000 0.00013 0.00013 -2.70695 Y6 0.19031 0.00000 0.00000 -0.00018 -0.00018 0.19013 Z6 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.24451 0.00003 0.00000 -0.00058 -0.00058 2.24393 Y7 -4.19998 -0.00020 0.00000 -0.00075 -0.00075 -4.20072 Z7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 X8 4.75943 0.00020 0.00000 0.00041 0.00041 4.75984 Y8 -0.15952 0.00006 0.00000 0.00085 0.00085 -0.15867 Z8 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 X9 2.66583 0.00019 0.00000 0.00050 0.00050 2.66633 Y9 4.28291 0.00031 0.00000 0.00080 0.00080 4.28371 Z9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X10 -2.24451 -0.00003 0.00000 0.00058 0.00058 -2.24393 Y10 4.19998 0.00020 0.00000 0.00075 0.00075 4.20072 Z10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 X11 -4.75943 -0.00020 0.00000 -0.00041 -0.00041 -4.75984 Y11 0.15951 -0.00006 0.00000 -0.00084 -0.00084 0.15867 Z11 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 X12 -2.66584 -0.00019 0.00000 -0.00049 -0.00049 -2.66633 Y12 -4.28291 -0.00031 0.00000 -0.00080 -0.00080 -4.28371 Z12 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.000847 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-5.667789D-07 Optimization completed. -- Stationary point found. 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 42 minutes 2.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 12:04:56 2010.