Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2724. 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; -------------- Benzyl acetate -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58575 0.01631 -0.75559 C 1.98385 0.0331 -0.67843 C 2.68382 1.23972 -0.70543 C 1.98886 2.4459 -0.81044 C 0.59433 2.43926 -0.88792 C -0.10422 1.23213 -0.86089 C -0.16259 -1.29304 -0.71551 O -0.52417 -1.67121 0.64323 C -1.73408 -1.26161 1.08955 C -1.95258 -1.71062 2.51585 O -2.52531 -0.62115 0.43039 H 2.52716 -0.90609 -0.59919 H 3.76912 1.23803 -0.64796 H 2.53179 3.38714 -0.83477 H 0.04943 3.37583 -0.97254 H -1.18888 1.22286 -0.91143 H 0.46846 -2.1153 -1.06007 H -1.07351 -1.25223 -1.31578 H -2.96684 -1.45628 2.82527 H -1.78843 -2.78873 2.60692 H -1.23133 -1.21318 3.17338 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 0.585750 0.016306 -0.755586 2 6 0 1.983853 0.033099 -0.678432 3 6 0 2.683823 1.239719 -0.705429 4 6 0 1.988857 2.445903 -0.810444 5 6 0 0.594326 2.439259 -0.887917 6 6 0 -0.104218 1.232126 -0.860890 7 6 0 -0.162592 -1.293041 -0.715511 8 8 0 -0.524169 -1.671214 0.643234 9 6 0 -1.734077 -1.261607 1.089546 10 6 0 -1.952578 -1.710620 2.515854 11 8 0 -2.525310 -0.621151 0.430395 12 1 0 2.527160 -0.906087 -0.599188 13 1 0 3.769123 1.238026 -0.647955 14 1 0 2.531786 3.387142 -0.834773 15 1 0 0.049435 3.375826 -0.972536 16 1 0 -1.188884 1.222864 -0.911427 17 1 0 0.468457 -2.115295 -1.060074 18 1 0 -1.073510 -1.252234 -1.315782 19 1 0 -2.966837 -1.456280 2.825268 20 1 0 -1.788427 -2.788729 2.606916 21 1 0 -1.231332 -1.213176 3.173376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400331 0.000000 3 C 2.429231 1.395213 0.000000 4 C 2.806182 2.416417 1.396024 0.000000 5 C 2.426579 2.786445 2.416235 1.396697 0.000000 6 C 1.401913 2.414745 2.792381 2.420075 1.394943 7 C 1.508646 2.523341 3.810125 4.314794 3.812179 8 O 2.456897 3.307818 4.536919 5.037771 4.526748 9 C 3.227874 4.315671 5.384831 5.587113 4.798774 10 C 4.486391 5.360924 6.370037 6.623885 5.940865 11 O 3.389926 4.689360 5.646946 5.596804 4.564667 12 H 2.155074 1.087903 2.154139 3.401505 3.874346 13 H 3.411459 2.154058 1.086823 2.157479 3.402922 14 H 3.893053 3.402099 2.156681 1.086874 2.157559 15 H 3.408970 3.873280 3.402102 2.156940 1.086842 16 H 2.151602 3.396482 3.878218 3.406473 2.158705 17 H 2.156431 2.656629 4.036055 4.814401 4.559545 18 H 2.162442 3.377242 4.549715 4.828009 4.073311 19 H 5.254702 6.245277 7.187780 7.280408 6.453282 20 H 4.981101 5.743372 6.870302 7.303944 6.724822 21 H 4.500018 5.169820 6.032434 6.295181 5.759116 6 7 8 9 10 6 C 0.000000 7 C 2.530021 0.000000 8 O 3.296685 1.456002 0.000000 9 C 3.560807 2.393488 1.353089 0.000000 10 C 4.845471 3.717545 2.355549 1.511194 0.000000 11 O 3.311154 2.710530 2.269912 1.212730 2.421591 12 H 3.400675 2.719932 3.382254 4.597429 5.515325 13 H 3.879194 4.676457 5.344456 6.289061 7.172312 14 H 3.404893 5.401668 6.091826 6.596322 7.571222 15 H 2.152098 4.680741 5.330324 5.379487 6.484509 16 H 1.085883 2.724231 3.351792 3.236313 4.575457 17 H 3.401890 1.092268 2.020835 3.193870 4.337330 18 H 2.705272 1.091678 2.077274 2.494402 3.957817 19 H 5.386081 4.519684 3.282391 2.137831 1.090480 20 H 5.570414 3.989855 2.589061 2.153478 1.094330 21 H 4.850277 4.033860 2.666739 2.144165 1.095436 11 12 13 14 15 11 O 0.000000 12 H 5.164173 0.000000 13 H 6.651261 2.478320 0.000000 14 H 6.575811 4.299691 2.486887 0.000000 15 H 4.957152 4.961179 4.302514 2.486197 0.000000 16 H 2.643277 4.294055 4.965026 4.305039 2.484434 17 H 3.662868 2.431637 4.723241 5.880894 5.507782 18 H 2.356931 3.687567 5.486208 5.895196 4.774700 19 H 2.574452 6.497200 8.043365 8.190817 6.846200 20 H 3.158898 5.696291 7.595743 8.285581 7.361519 21 H 3.090116 5.334117 6.753926 7.168629 6.315686 16 17 18 19 20 16 H 0.000000 17 H 3.729904 0.000000 18 H 2.510562 1.785476 0.000000 19 H 4.929687 5.227946 4.557918 0.000000 20 H 5.369457 4.358194 4.273112 1.792135 0.000000 21 H 4.756228 4.650290 4.492101 1.786688 1.764539 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group C1[X(C9H10O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727306 -0.363163 -0.503407 2 6 0 1.658743 -1.282800 -0.005792 3 6 0 2.869098 -0.848092 0.535216 4 6 0 3.160319 0.516362 0.583581 5 6 0 2.237521 1.441199 0.089734 6 6 0 1.027820 1.005158 -0.450966 7 6 0 -0.582974 -0.842557 -1.077305 8 8 0 -1.627487 -0.910217 -0.065200 9 6 0 -2.395841 0.192131 0.093899 10 6 0 -3.413524 -0.024920 1.189764 11 8 0 -2.275385 1.209335 -0.555332 12 1 0 1.434534 -2.346623 -0.045083 13 1 0 3.584352 -1.572916 0.914984 14 1 0 4.103738 0.857583 1.001702 15 1 0 2.461345 2.504226 0.122903 16 1 0 0.303529 1.721254 -0.827464 17 1 0 -0.499083 -1.869375 -1.440152 18 1 0 -0.927478 -0.194156 -1.885175 19 1 0 -4.083627 0.834004 1.238320 20 1 0 -3.984449 -0.940215 1.005813 21 1 0 -2.900694 -0.146635 2.150061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4826087 0.6209696 0.5688328 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.374409098408 -0.686278180252 -0.951300547499 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.374409098408 -0.686278180252 -0.951300547499 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.374409098408 -0.686278180252 -0.951300547499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.374409098408 -0.686278180252 -0.951300547499 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.134570652278 -2.424139947592 -0.010944829663 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 3.134570652278 -2.424139947592 -0.010944829663 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 3.134570652278 -2.424139947592 -0.010944829663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.134570652278 -2.424139947592 -0.010944829663 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 5.421809105968 -1.602661137196 1.011411455326 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 5.421809105968 -1.602661137196 1.011411455326 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 5.421809105968 -1.602661137196 1.011411455326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 5.421809105968 -1.602661137196 1.011411455326 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 5.972137699785 0.975782981848 1.102807583873 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 5.972137699785 0.975782981848 1.102807583873 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 5.972137699785 0.975782981848 1.102807583873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 5.972137699785 0.975782981848 1.102807583873 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 4.228301904052 2.723470538049 0.169571875630 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 4.228301904052 2.723470538049 0.169571875630 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 4.228301904052 2.723470538049 0.169571875630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 4.228301904052 2.723470538049 0.169571875630 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.942297642856 1.899473000683 -0.852202109988 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 1.942297642856 1.899473000683 -0.852202109988 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 1.942297642856 1.899473000683 -0.852202109988 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.942297642856 1.899473000683 -0.852202109988 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.101661217771 -1.592202411592 -2.035810670763 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -1.101661217771 -1.592202411592 -2.035810670763 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -1.101661217771 -1.592202411592 -2.035810670763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.101661217771 -1.592202411592 -2.035810670763 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 -3.075505461574 -1.720060482375 -0.123209705178 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 O8 Shell 30 SP 3 bf 107 - 110 -3.075505461574 -1.720060482375 -0.123209705178 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 O8 Shell 31 SP 1 bf 111 - 114 -3.075505461574 -1.720060482375 -0.123209705178 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 -3.075505461574 -1.720060482375 -0.123209705178 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 -4.527483509699 0.363074926666 0.177443296990 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 34 SP 3 bf 122 - 125 -4.527483509699 0.363074926666 0.177443296990 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 35 SP 1 bf 126 - 129 -4.527483509699 0.363074926666 0.177443296990 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 -4.527483509699 0.363074926666 0.177443296990 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 37 S 6 bf 136 - 136 -6.450624793156 -0.047092217614 2.248327642951 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 38 SP 3 bf 137 - 140 -6.450624793156 -0.047092217614 2.248327642951 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 39 SP 1 bf 141 - 144 -6.450624793156 -0.047092217614 2.248327642951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 40 D 1 bf 145 - 150 -6.450624793156 -0.047092217614 2.248327642951 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 41 S 6 bf 151 - 151 -4.299854135165 2.285311710584 -1.049425381494 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 O11 Shell 42 SP 3 bf 152 - 155 -4.299854135165 2.285311710584 -1.049425381494 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 O11 Shell 43 SP 1 bf 156 - 159 -4.299854135165 2.285311710584 -1.049425381494 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 44 D 1 bf 160 - 165 -4.299854135165 2.285311710584 -1.049425381494 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 45 S 3 bf 166 - 166 2.710876103129 -4.434474108509 -0.085194569844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 46 S 1 bf 167 - 167 2.710876103129 -4.434474108509 -0.085194569844 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 47 S 3 bf 168 - 168 6.773444360519 -2.972380830515 1.729069957693 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 48 S 1 bf 169 - 169 6.773444360519 -2.972380830515 1.729069957693 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 170 - 170 7.754941056338 1.620596838632 1.892941665653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 171 - 171 7.754941056338 1.620596838632 1.892941665653 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 4.651268164554 4.732301471468 0.232253454312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 4.651268164554 4.732301471468 0.232253454312 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 0.573586812826 3.252697890490 -1.563680428826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 0.573586812826 3.252697890490 -1.563680428826 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.943130939475 -3.532605940926 -2.721492610615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.943130939475 -3.532605940926 -2.721492610615 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.752678614261 -0.366901583665 -3.562464303932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.752678614261 -0.366901583665 -3.562464303932 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -7.716936390655 1.576038855151 2.340086370865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -7.716936390655 1.576038855151 2.340086370865 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -7.529516502124 -1.776748278109 1.900711592672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -7.529516502124 -1.776748278109 1.900711592672 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.481516773256 -0.277099457692 4.063027384259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.481516773256 -0.277099457692 4.063027384259 0.1612777588D+00 0.1000000000D+01 There are 185 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. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 575.0061301102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -499.441607251 A.U. after 15 cycles Convg = 0.4360D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10146758D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 39 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 358 with in-core refinement. Isotropic polarizability for W= 0.000000 93.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18719 -19.13370 -10.31533 -10.24376 -10.19703 Alpha occ. eigenvalues -- -10.19460 -10.19243 -10.19215 -10.19140 -10.19017 Alpha occ. eigenvalues -- -10.18793 -1.09505 -1.01014 -0.85551 -0.78215 Alpha occ. eigenvalues -- -0.74578 -0.74426 -0.68793 -0.60699 -0.59698 Alpha occ. eigenvalues -- -0.55633 -0.51445 -0.49654 -0.47939 -0.46929 Alpha occ. eigenvalues -- -0.45233 -0.44873 -0.42202 -0.42065 -0.41064 Alpha occ. eigenvalues -- -0.39661 -0.37753 -0.36543 -0.35083 -0.35021 Alpha occ. eigenvalues -- -0.33698 -0.29676 -0.27135 -0.25060 -0.24789 Alpha virt. eigenvalues -- -0.01036 -0.00114 0.01468 0.09476 0.11236 Alpha virt. eigenvalues -- 0.12437 0.13076 0.13922 0.16105 0.16508 Alpha virt. eigenvalues -- 0.16919 0.17501 0.18899 0.19365 0.19783 Alpha virt. eigenvalues -- 0.23815 0.24222 0.29291 0.30541 0.31750 Alpha virt. eigenvalues -- 0.32910 0.34278 0.36374 0.45985 0.50025 Alpha virt. eigenvalues -- 0.50804 0.52079 0.53887 0.54798 0.54981 Alpha virt. eigenvalues -- 0.55935 0.57316 0.59214 0.59490 0.59917 Alpha virt. eigenvalues -- 0.60455 0.61284 0.61909 0.62213 0.63796 Alpha virt. eigenvalues -- 0.65630 0.66334 0.69235 0.72637 0.76470 Alpha virt. eigenvalues -- 0.77828 0.79705 0.81512 0.82570 0.83504 Alpha virt. eigenvalues -- 0.84122 0.85537 0.85901 0.88708 0.89742 Alpha virt. eigenvalues -- 0.91817 0.92291 0.93588 0.94390 0.94619 Alpha virt. eigenvalues -- 0.97417 0.99093 1.00642 1.04673 1.07671 Alpha virt. eigenvalues -- 1.10587 1.11728 1.13972 1.16894 1.19067 Alpha virt. eigenvalues -- 1.20560 1.25684 1.32840 1.34876 1.39181 Alpha virt. eigenvalues -- 1.39667 1.42965 1.44617 1.46616 1.47928 Alpha virt. eigenvalues -- 1.49039 1.50485 1.51250 1.53486 1.60182 Alpha virt. eigenvalues -- 1.65820 1.71812 1.75961 1.77939 1.80105 Alpha virt. eigenvalues -- 1.80301 1.82103 1.82893 1.88478 1.89239 Alpha virt. eigenvalues -- 1.92131 1.93047 1.96530 1.98681 2.01851 Alpha virt. eigenvalues -- 2.03399 2.05921 2.06528 2.08945 2.13533 Alpha virt. eigenvalues -- 2.14397 2.16035 2.18875 2.20040 2.25014 Alpha virt. eigenvalues -- 2.25980 2.28855 2.30707 2.35367 2.36332 Alpha virt. eigenvalues -- 2.40584 2.46575 2.46854 2.57618 2.58037 Alpha virt. eigenvalues -- 2.63336 2.65494 2.69050 2.71945 2.73316 Alpha virt. eigenvalues -- 2.74214 2.76414 2.77924 2.87593 2.96763 Alpha virt. eigenvalues -- 3.00738 3.05242 3.11385 3.40801 3.96692 Alpha virt. eigenvalues -- 4.06694 4.09204 4.11856 4.14205 4.19576 Alpha virt. eigenvalues -- 4.33303 4.34732 4.41229 4.46892 4.71160 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18719 -19.13370 -10.31533 -10.24376 -10.19703 1 1 C 1S 0.00005 -0.00001 -0.00004 0.00252 0.99083 2 2S 0.00021 -0.00009 -0.00008 -0.00021 0.04962 3 2PX -0.00010 0.00002 0.00006 0.00022 -0.00009 4 2PY -0.00002 -0.00002 0.00004 0.00005 -0.00003 5 2PZ -0.00001 0.00000 -0.00003 0.00012 0.00001 6 3S -0.00109 0.00079 0.00077 0.00533 -0.01884 7 3PX 0.00085 -0.00038 -0.00022 -0.00427 -0.00232 8 3PY -0.00009 0.00082 -0.00098 -0.00035 -0.00088 9 3PZ 0.00035 -0.00010 0.00009 -0.00161 -0.00099 10 4XX 0.00002 0.00001 -0.00005 -0.00026 -0.00912 11 4YY 0.00010 0.00002 -0.00005 -0.00021 -0.00901 12 4ZZ 0.00007 -0.00004 -0.00006 -0.00024 -0.00933 13 4XY -0.00002 0.00002 0.00002 -0.00005 -0.00003 14 4XZ 0.00000 0.00001 0.00001 -0.00010 0.00009 15 4YZ -0.00001 0.00001 0.00001 -0.00004 -0.00005 16 2 C 1S 0.00000 0.00000 0.00001 -0.00005 0.05593 17 2S -0.00001 -0.00002 0.00004 -0.00014 0.00222 18 2PX 0.00002 0.00000 0.00001 0.00011 0.00023 19 2PY 0.00000 0.00000 0.00001 0.00004 -0.00026 20 2PZ 0.00002 0.00000 0.00002 0.00000 0.00012 21 3S -0.00032 0.00028 -0.00081 0.00022 0.00663 22 3PX -0.00027 -0.00033 0.00022 -0.00114 -0.00117 23 3PY -0.00028 0.00010 -0.00022 0.00037 0.00316 24 3PZ -0.00010 -0.00021 0.00002 -0.00048 -0.00070 25 4XX 0.00001 0.00000 -0.00001 -0.00007 -0.00088 26 4YY -0.00002 0.00001 0.00002 0.00009 -0.00084 27 4ZZ -0.00001 0.00000 0.00001 -0.00009 -0.00079 28 4XY 0.00001 -0.00001 0.00000 -0.00006 0.00011 29 4XZ -0.00001 0.00001 -0.00001 0.00001 -0.00009 30 4YZ 0.00001 -0.00001 -0.00001 -0.00006 0.00006 31 3 C 1S 0.00000 0.00000 -0.00001 -0.00004 0.00277 32 2S -0.00001 -0.00001 -0.00004 -0.00019 0.00017 33 2PX -0.00001 0.00000 0.00000 0.00002 0.00003 34 2PY 0.00000 0.00000 -0.00001 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00003 0.00002 36 3S 0.00031 0.00010 0.00028 0.00164 -0.00267 37 3PX -0.00012 -0.00016 -0.00018 -0.00094 0.00096 38 3PY -0.00004 -0.00014 0.00020 0.00014 -0.00147 39 3PZ -0.00006 -0.00005 -0.00006 -0.00054 0.00051 40 4XX 0.00000 0.00000 0.00001 0.00001 0.00004 41 4YY 0.00000 -0.00001 0.00000 -0.00001 -0.00001 42 4ZZ 0.00000 -0.00001 -0.00001 -0.00005 0.00001 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00006 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00052 47 2S 0.00000 -0.00001 0.00001 0.00002 -0.00024 48 2PX 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0.004557 -0.043428 0.357544 -0.038840 16 H -0.039198 0.005643 0.000315 0.004481 -0.041967 0.352819 17 H -0.037001 -0.007254 0.000125 0.000001 -0.000189 0.005144 18 H -0.028679 0.004509 -0.000188 0.000001 0.000060 -0.006600 19 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000003 20 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000108 0.000003 0.000000 0.000000 -0.000001 0.000002 7 8 9 10 11 12 1 C 0.349880 -0.041273 -0.006157 -0.000470 -0.005052 -0.044194 2 C -0.052731 0.000643 -0.000148 -0.000007 -0.000023 0.353835 3 C 0.006235 0.000004 -0.000007 -0.000001 -0.000001 -0.044955 4 C 0.000349 0.000000 -0.000003 0.000000 0.000001 0.004808 5 C 0.006128 -0.000040 0.000008 0.000003 0.000171 0.000335 6 C -0.050273 -0.003466 0.003613 -0.000057 -0.000720 0.006102 7 C 5.012788 0.181073 -0.008836 0.006201 -0.000638 -0.009650 8 O 0.181073 8.304504 0.243947 -0.099569 -0.078248 0.000271 9 C -0.008836 0.243947 4.302771 0.362789 0.562281 0.000013 10 C 0.006201 -0.099569 0.362789 5.252535 -0.070848 0.000001 11 O -0.000638 -0.078248 0.562281 -0.070848 8.031182 0.000000 12 H -0.009650 0.000271 0.000013 0.000001 0.000000 0.604961 13 H -0.000172 0.000001 0.000000 0.000000 0.000000 -0.005602 14 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000180 15 H -0.000175 0.000001 0.000002 0.000000 -0.000004 0.000017 16 H -0.009033 -0.000582 0.000385 0.000167 0.010068 -0.000166 17 H 0.364845 -0.037130 0.004748 -0.000209 0.000550 0.005978 18 H 0.347667 -0.033446 -0.006897 0.000776 0.016073 0.000106 19 H -0.000191 0.003439 -0.024224 0.358595 0.003722 0.000000 20 H -0.000128 0.003350 -0.019951 0.354447 0.001482 0.000000 21 H -0.000206 0.002139 -0.020529 0.358066 0.000727 0.000000 13 14 15 16 17 18 1 C 0.003867 0.000637 0.003775 -0.039198 -0.037001 -0.028679 2 C -0.040169 0.004773 0.000833 0.005643 -0.007254 0.004509 3 C 0.357455 -0.043136 0.004557 0.000315 0.000125 -0.000188 4 C -0.042961 0.359421 -0.043428 0.004481 0.000001 0.000001 5 C 0.004613 -0.043144 0.357544 -0.041967 -0.000189 0.000060 6 C 0.000726 0.004603 -0.038840 0.352819 0.005144 -0.006600 7 C -0.000172 0.000007 -0.000175 -0.009033 0.364845 0.347667 8 O 0.000001 0.000000 0.000001 -0.000582 -0.037130 -0.033446 9 C 0.000000 0.000000 0.000002 0.000385 0.004748 -0.006897 10 C 0.000000 0.000000 0.000000 0.000167 -0.000209 0.000776 11 O 0.000000 0.000000 -0.000004 0.010068 0.000550 0.016073 12 H -0.005602 -0.000180 0.000017 -0.000166 0.005978 0.000106 13 H 0.596816 -0.005568 -0.000183 0.000015 -0.000006 0.000003 14 H -0.005568 0.596860 -0.005565 -0.000159 0.000000 0.000000 15 H -0.000183 -0.005565 0.593035 -0.005159 0.000003 -0.000002 16 H 0.000015 -0.000159 -0.005159 0.556832 0.000045 0.003982 17 H -0.000006 0.000000 0.000003 0.000045 0.579191 -0.033986 18 H 0.000003 0.000000 -0.000002 0.003982 -0.033986 0.558870 19 H 0.000000 0.000000 0.000000 -0.000001 0.000003 0.000015 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000017 -0.000049 21 H 0.000000 0.000000 0.000000 -0.000014 -0.000006 -0.000004 19 20 21 1 C 0.000010 0.000004 0.000108 2 C 0.000000 0.000001 0.000003 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 -0.000001 6 C 0.000003 -0.000001 0.000002 7 C -0.000191 -0.000128 -0.000206 8 O 0.003439 0.003350 0.002139 9 C -0.024224 -0.019951 -0.020529 10 C 0.358595 0.354447 0.358066 11 O 0.003722 0.001482 0.000727 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000001 -0.000001 -0.000014 17 H 0.000003 -0.000017 -0.000006 18 H 0.000015 -0.000049 -0.000004 19 H 0.521478 -0.022746 -0.021815 20 H -0.022746 0.527820 -0.024326 21 H -0.021815 -0.024326 0.520549 Mulliken atomic charges: 1 1 C 0.147352 2 C -0.172856 3 C -0.129267 4 C -0.126299 5 C -0.130855 6 C -0.178499 7 C -0.143141 8 O -0.445617 9 C 0.606194 10 C -0.522421 11 O -0.470724 12 H 0.128320 13 H 0.131165 14 H 0.131451 15 H 0.133588 16 H 0.161527 17 H 0.155163 18 H 0.177789 19 H 0.181711 20 H 0.180115 21 H 0.185306 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147352 2 C -0.044536 3 C 0.001898 4 C 0.005152 5 C 0.002732 6 C -0.016973 7 C 0.189811 8 O -0.445617 9 C 0.606194 10 C 0.024711 11 O -0.470724 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.062874 2 C -0.019543 3 C -0.021109 4 C -0.008166 5 C -0.012184 6 C -0.052280 7 C 0.612198 8 O -0.909714 9 C 1.106466 10 C -0.062064 11 O -0.692762 12 H 0.018220 13 H 0.011616 14 H 0.015061 15 H 0.013685 16 H 0.061957 17 H -0.039379 18 H -0.010992 19 H 0.010557 20 H 0.021040 21 H 0.020267 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.062874 2 C -0.001323 3 C -0.009494 4 C 0.006895 5 C 0.001501 6 C 0.009677 7 C 0.561827 8 O -0.909714 9 C 1.106466 10 C -0.010201 11 O -0.692762 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2048.0197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5238 Y= -1.4031 Z= 0.7714 Tot= 1.6847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9980 YY= -62.5899 ZZ= -63.1564 XY= 3.4870 XZ= -1.2773 YZ= 2.1155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2501 YY= -1.3418 ZZ= -1.9083 XY= 3.4870 XZ= -1.2773 YZ= 2.1155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2693 YYY= -2.6130 ZZZ= -2.7402 XYY= 8.6772 XXY= -6.6661 XXZ= 22.8000 XZZ= -13.4612 YZZ= -1.8444 YYZ= -0.3356 XYZ= -4.7061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1884.3439 YYYY= -411.3101 ZZZZ= -246.2963 XXXY= 21.5852 XXXZ= 13.0318 YYYX= 7.3725 YYYZ= 1.6308 ZZZX= -0.4860 ZZZY= -0.7229 XXYY= -404.3128 XXZZ= -379.5863 YYZZ= -115.6153 XXYZ= 7.9735 YYXZ= 1.7392 ZZXY= -0.3710 N-N= 5.750061301102D+02 E-N=-2.312584040021D+03 KE= 4.947639054399D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18719 29.02500 2 (A)--O -19.13370 29.02668 3 (A)--O -10.31533 15.88716 4 (A)--O -10.24376 15.88710 5 (A)--O -10.19703 15.88044 6 (A)--O -10.19460 15.88076 7 (A)--O -10.19243 15.87617 8 (A)--O -10.19215 15.87786 9 (A)--O -10.19140 15.88632 10 (A)--O -10.19017 15.88078 11 (A)--O -10.18793 15.88206 12 (A)--O -1.09505 2.47569 13 (A)--O -1.01014 2.79960 14 (A)--O -0.85551 1.49786 15 (A)--O -0.78215 1.57116 16 (A)--O -0.74578 1.54701 17 (A)--O -0.74426 1.59675 18 (A)--O -0.68793 1.62724 19 (A)--O -0.60699 1.44016 20 (A)--O -0.59698 1.62415 21 (A)--O -0.55633 1.67293 22 (A)--O -0.51445 1.08955 23 (A)--O -0.49654 1.42233 24 (A)--O -0.47939 1.63248 25 (A)--O -0.46929 1.73955 26 (A)--O -0.45233 1.25665 27 (A)--O -0.44873 1.58920 28 (A)--O -0.42202 1.22807 29 (A)--O -0.42065 1.23267 30 (A)--O -0.41064 1.36901 31 (A)--O -0.39661 1.44471 32 (A)--O -0.37753 1.49657 33 (A)--O -0.36543 1.21578 34 (A)--O -0.35083 1.64851 35 (A)--O -0.35021 1.62010 36 (A)--O -0.33698 1.56287 37 (A)--O -0.29676 2.25076 38 (A)--O -0.27135 2.33381 39 (A)--O -0.25060 1.12894 40 (A)--O -0.24789 1.27751 41 (A)--V -0.01036 1.46711 42 (A)--V -0.00114 1.35043 43 (A)--V 0.01468 2.05071 44 (A)--V 0.09476 0.97098 45 (A)--V 0.11236 1.19063 46 (A)--V 0.12437 1.05608 47 (A)--V 0.13076 1.62627 48 (A)--V 0.13922 1.07869 49 (A)--V 0.16105 1.13179 50 (A)--V 0.16508 1.09822 51 (A)--V 0.16919 1.20603 52 (A)--V 0.17501 1.10340 53 (A)--V 0.18899 1.42727 54 (A)--V 0.19365 1.58361 55 (A)--V 0.19783 1.44158 56 (A)--V 0.23815 1.94949 57 (A)--V 0.24222 1.82544 58 (A)--V 0.29291 2.17770 59 (A)--V 0.30541 1.49290 60 (A)--V 0.31750 1.49114 61 (A)--V 0.32910 1.86949 62 (A)--V 0.34278 1.72435 63 (A)--V 0.36374 1.89820 64 (A)--V 0.45985 1.56698 65 (A)--V 0.50025 2.05755 66 (A)--V 0.50804 2.20402 67 (A)--V 0.52079 2.02879 68 (A)--V 0.53887 2.03164 69 (A)--V 0.54798 2.27744 70 (A)--V 0.54981 1.98559 71 (A)--V 0.55935 2.10069 72 (A)--V 0.57316 2.36922 73 (A)--V 0.59214 2.26042 74 (A)--V 0.59490 2.06455 75 (A)--V 0.59917 1.81476 76 (A)--V 0.60455 2.21833 77 (A)--V 0.61284 2.14861 78 (A)--V 0.61909 2.22327 79 (A)--V 0.62213 2.00888 80 (A)--V 0.63796 2.31888 81 (A)--V 0.65630 2.30918 82 (A)--V 0.66334 2.57332 83 (A)--V 0.69235 2.55435 84 (A)--V 0.72637 2.37096 85 (A)--V 0.76470 2.35626 86 (A)--V 0.77828 2.56079 87 (A)--V 0.79705 2.37599 88 (A)--V 0.81512 2.73801 89 (A)--V 0.82570 2.65954 90 (A)--V 0.83504 2.88056 91 (A)--V 0.84122 2.73577 92 (A)--V 0.85537 2.53359 93 (A)--V 0.85901 2.49479 94 (A)--V 0.88708 2.51855 95 (A)--V 0.89742 2.60279 96 (A)--V 0.91817 2.64576 97 (A)--V 0.92291 2.70467 98 (A)--V 0.93588 2.54399 99 (A)--V 0.94390 2.66852 100 (A)--V 0.94619 2.77273 101 (A)--V 0.97417 2.52422 102 (A)--V 0.99093 2.63465 103 (A)--V 1.00642 2.84395 104 (A)--V 1.04673 2.49301 105 (A)--V 1.07671 3.04521 106 (A)--V 1.10587 2.35136 107 (A)--V 1.11728 2.56987 108 (A)--V 1.13972 2.69243 109 (A)--V 1.16894 2.42517 110 (A)--V 1.19067 2.72765 111 (A)--V 1.20560 2.60753 112 (A)--V 1.25684 2.39892 113 (A)--V 1.32840 2.56286 114 (A)--V 1.34876 2.49556 115 (A)--V 1.39181 2.62827 116 (A)--V 1.39667 2.56048 117 (A)--V 1.42965 2.58659 118 (A)--V 1.44617 2.60506 119 (A)--V 1.46616 2.65256 120 (A)--V 1.47928 2.66374 121 (A)--V 1.49039 2.70376 122 (A)--V 1.50485 2.72432 123 (A)--V 1.51250 2.71894 124 (A)--V 1.53486 2.92935 125 (A)--V 1.60182 3.08871 126 (A)--V 1.65820 2.84532 127 (A)--V 1.71812 2.97250 128 (A)--V 1.75961 2.99838 129 (A)--V 1.77939 3.04497 130 (A)--V 1.80105 3.13648 131 (A)--V 1.80301 3.23084 132 (A)--V 1.82103 3.12312 133 (A)--V 1.82893 3.18509 134 (A)--V 1.88478 3.33615 135 (A)--V 1.89239 3.12510 136 (A)--V 1.92131 3.30763 137 (A)--V 1.93047 3.21874 138 (A)--V 1.96530 3.32567 139 (A)--V 1.98681 3.38945 140 (A)--V 2.01851 3.67078 141 (A)--V 2.03399 3.51178 142 (A)--V 2.05921 3.62189 143 (A)--V 2.06528 3.53249 144 (A)--V 2.08945 3.39419 145 (A)--V 2.13533 3.62127 146 (A)--V 2.14397 3.34688 147 (A)--V 2.16035 3.61203 148 (A)--V 2.18875 3.55526 149 (A)--V 2.20040 3.68471 150 (A)--V 2.25014 3.55173 151 (A)--V 2.25980 3.59519 152 (A)--V 2.28855 3.65264 153 (A)--V 2.30707 3.56271 154 (A)--V 2.35367 3.79001 155 (A)--V 2.36332 3.78034 156 (A)--V 2.40584 3.98017 157 (A)--V 2.46575 3.81315 158 (A)--V 2.46854 3.84429 159 (A)--V 2.57618 4.16431 160 (A)--V 2.58037 4.01804 161 (A)--V 2.63336 4.31251 162 (A)--V 2.65494 3.97805 163 (A)--V 2.69050 4.06174 164 (A)--V 2.71945 4.35440 165 (A)--V 2.73316 4.60048 166 (A)--V 2.74214 4.51665 167 (A)--V 2.76414 4.68065 168 (A)--V 2.77924 4.58475 169 (A)--V 2.87593 4.49079 170 (A)--V 2.96763 4.83172 171 (A)--V 3.00738 5.06229 172 (A)--V 3.05242 4.95278 173 (A)--V 3.11385 4.91584 174 (A)--V 3.40801 5.25058 175 (A)--V 3.96692 10.54518 176 (A)--V 4.06694 10.30087 177 (A)--V 4.09204 10.22489 178 (A)--V 4.11856 10.19430 179 (A)--V 4.14205 10.35714 180 (A)--V 4.19576 10.78517 181 (A)--V 4.33303 10.16261 182 (A)--V 4.34732 10.60651 183 (A)--V 4.41229 10.24708 184 (A)--V 4.46892 10.29643 185 (A)--V 4.71160 10.45466 Total kinetic energy from orbitals= 4.947639054399D+02 Exact polarizability: 117.230 0.343 100.325 13.083 -2.622 61.767 Approx polarizability: 158.163 -0.440 176.458 29.351 -10.727 93.880 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002422 0.000000981 0.000000236 2 6 -0.000000339 -0.000002078 -0.000001670 3 6 0.000000654 -0.000002819 -0.000001803 4 6 0.000001256 -0.000000650 -0.000000250 5 6 0.000002435 0.000000457 0.000001535 6 6 0.000000422 0.000000027 0.000002100 7 6 -0.000000293 0.000001555 -0.000002222 8 8 -0.000002221 0.000000237 -0.000002000 9 6 -0.000000413 -0.000000969 0.000000994 10 6 0.000000337 0.000002101 0.000000626 11 8 0.000000860 0.000004093 0.000003818 12 1 -0.000001599 -0.000002227 -0.000003577 13 1 0.000000712 -0.000003559 -0.000002641 14 1 0.000002552 -0.000001772 0.000000685 15 1 0.000002581 0.000001047 0.000002790 16 1 -0.000000042 0.000002649 0.000002100 17 1 -0.000002980 -0.000000232 -0.000002565 18 1 -0.000003368 0.000001948 -0.000000308 19 1 -0.000000126 -0.000000535 0.000001960 20 1 0.000000416 0.000000197 -0.000000465 21 1 0.000001576 -0.000000451 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004093 RMS 0.000001836 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) 0.000001( 22) 0.000000( 43) 2 C 0.000000( 2) -0.000002( 23) -0.000002( 44) 3 C 0.000001( 3) -0.000003( 24) -0.000002( 45) 4 C 0.000001( 4) -0.000001( 25) 0.000000( 46) 5 C 0.000002( 5) 0.000000( 26) 0.000002( 47) 6 C 0.000000( 6) 0.000000( 27) 0.000002( 48) 7 C 0.000000( 7) 0.000002( 28) -0.000002( 49) 8 O -0.000002( 8) 0.000000( 29) -0.000002( 50) 9 C 0.000000( 9) -0.000001( 30) 0.000001( 51) 10 C 0.000000( 10) 0.000002( 31) 0.000001( 52) 11 O 0.000001( 11) 0.000004( 32) 0.000004( 53) 12 H -0.000002( 12) -0.000002( 33) -0.000004( 54) 13 H 0.000001( 13) -0.000004( 34) -0.000003( 55) 14 H 0.000003( 14) -0.000002( 35) 0.000001( 56) 15 H 0.000003( 15) 0.000001( 36) 0.000003( 57) 16 H 0.000000( 16) 0.000003( 37) 0.000002( 58) 17 H -0.000003( 17) 0.000000( 38) -0.000003( 59) 18 H -0.000003( 18) 0.000002( 39) 0.000000( 60) 19 H 0.000000( 19) -0.000001( 40) 0.000002( 61) 20 H 0.000000( 20) 0.000000( 41) 0.000000( 62) 21 H 0.000002( 21) 0.000000( 42) 0.000001( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000004093 RMS 0.000001836 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. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 575.0061301102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 The nuclear repulsion energy is now 575.0061301102 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) = -499.441427183 A.U. after 10 cycles Convg = 0.9467D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10480954D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 93.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18341 -19.12806 -10.30935 -10.24305 -10.20112 Alpha occ. eigenvalues -- -10.19914 -10.19832 -10.19737 -10.19620 -10.19241 Alpha occ. eigenvalues -- -10.18512 -1.09064 -1.00509 -0.86065 -0.78293 Alpha occ. eigenvalues -- -0.75004 -0.74190 -0.68729 -0.61217 -0.60016 Alpha occ. eigenvalues -- -0.55558 -0.51847 -0.49264 -0.47790 -0.46748 Alpha occ. eigenvalues -- -0.45231 -0.45004 -0.42609 -0.42178 -0.40459 Alpha occ. eigenvalues -- -0.39229 -0.37554 -0.36871 -0.35213 -0.35165 Alpha occ. eigenvalues -- -0.33907 -0.29371 -0.26658 -0.25623 -0.25198 Alpha virt. eigenvalues -- -0.01508 -0.00674 0.02058 0.08760 0.11656 Alpha virt. eigenvalues -- 0.12470 0.13234 0.13787 0.15691 0.16393 Alpha virt. eigenvalues -- 0.17017 0.18426 0.18470 0.19190 0.19683 Alpha virt. eigenvalues -- 0.23834 0.24617 0.29739 0.29886 0.31264 Alpha virt. eigenvalues -- 0.32722 0.33807 0.36854 0.45626 0.50046 Alpha virt. eigenvalues -- 0.50667 0.52118 0.53688 0.54307 0.55181 Alpha virt. eigenvalues -- 0.55725 0.57306 0.58829 0.59025 0.59982 Alpha virt. eigenvalues -- 0.60275 0.60882 0.61502 0.62308 0.63554 Alpha virt. eigenvalues -- 0.65280 0.66572 0.69201 0.72599 0.76175 Alpha virt. eigenvalues -- 0.78339 0.79765 0.81432 0.82688 0.82774 Alpha virt. eigenvalues -- 0.83558 0.85072 0.86697 0.88498 0.90334 Alpha virt. eigenvalues -- 0.91579 0.92354 0.93668 0.94274 0.94890 Alpha virt. eigenvalues -- 0.97411 0.99011 1.00579 1.05022 1.07927 Alpha virt. eigenvalues -- 1.10259 1.11382 1.13799 1.16567 1.19024 Alpha virt. eigenvalues -- 1.20465 1.25151 1.33104 1.34745 1.39260 Alpha virt. eigenvalues -- 1.40009 1.42510 1.44233 1.46572 1.47423 Alpha virt. eigenvalues -- 1.48585 1.50446 1.50865 1.53910 1.60576 Alpha virt. eigenvalues -- 1.65982 1.71983 1.76252 1.77989 1.79820 Alpha virt. eigenvalues -- 1.80439 1.82430 1.83064 1.88566 1.88823 Alpha virt. eigenvalues -- 1.91794 1.93277 1.96510 1.98827 2.01743 Alpha virt. eigenvalues -- 2.03360 2.05437 2.06585 2.08932 2.13323 Alpha virt. eigenvalues -- 2.13864 2.15584 2.19539 2.20361 2.24751 Alpha virt. eigenvalues -- 2.25988 2.28709 2.30179 2.35346 2.36270 Alpha virt. eigenvalues -- 2.41183 2.46785 2.46991 2.57256 2.57498 Alpha virt. eigenvalues -- 2.63549 2.65045 2.69317 2.71520 2.73008 Alpha virt. eigenvalues -- 2.73693 2.76338 2.77696 2.87258 2.97240 Alpha virt. eigenvalues -- 3.01210 3.04769 3.11916 3.40253 3.97017 Alpha virt. eigenvalues -- 4.06919 4.08793 4.11349 4.14152 4.19942 Alpha virt. eigenvalues -- 4.32760 4.34686 4.41127 4.47371 4.70686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.688486 0.544634 -0.020130 -0.034998 -0.024039 0.542133 2 C 0.544634 4.961681 0.525559 -0.035095 -0.045256 -0.049296 3 C -0.020130 0.525559 4.869259 0.549585 -0.026380 -0.045357 4 C -0.034998 -0.035095 0.549585 4.856644 0.546285 -0.033970 5 C -0.024039 -0.045256 -0.026380 0.546285 4.884139 0.513873 6 C 0.542133 -0.049296 -0.045357 -0.033970 0.513873 4.975689 7 C 0.349177 -0.052218 0.006179 0.000379 0.006050 -0.049417 8 O -0.040302 0.000681 0.000000 0.000000 -0.000046 -0.003577 9 C -0.006529 -0.000155 -0.000007 -0.000003 0.000011 0.003578 10 C -0.000463 -0.000007 -0.000001 0.000000 0.000003 -0.000054 11 O -0.005212 -0.000023 -0.000001 0.000001 0.000178 -0.000649 12 H -0.042784 0.353726 -0.045837 0.004792 0.000340 0.006140 13 H 0.003923 -0.040403 0.356120 -0.044551 0.004691 0.000713 14 H 0.000622 0.004871 -0.044627 0.357800 -0.044069 0.004694 15 H 0.003779 0.000833 0.004587 -0.044680 0.356997 -0.038207 16 H -0.038130 0.005607 0.000331 0.004436 -0.041734 0.352700 17 H -0.037857 -0.007478 0.000141 0.000000 -0.000192 0.005214 18 H -0.029198 0.004531 -0.000189 0.000000 0.000075 -0.006706 19 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000003 20 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000106 0.000003 0.000000 0.000000 -0.000001 0.000001 7 8 9 10 11 12 1 C 0.349177 -0.040302 -0.006529 -0.000463 -0.005212 -0.042784 2 C -0.052218 0.000681 -0.000155 -0.000007 -0.000023 0.353726 3 C 0.006179 0.000000 -0.000007 -0.000001 -0.000001 -0.045837 4 C 0.000379 0.000000 -0.000003 0.000000 0.000001 0.004792 5 C 0.006050 -0.000046 0.000011 0.000003 0.000178 0.000340 6 C -0.049417 -0.003577 0.003578 -0.000054 -0.000649 0.006140 7 C 5.005872 0.182999 -0.008624 0.006335 -0.000200 -0.009505 8 O 0.182999 8.303672 0.240507 -0.098814 -0.078223 0.000285 9 C -0.008624 0.240507 4.306499 0.365402 0.561732 0.000013 10 C 0.006335 -0.098814 0.365402 5.245938 -0.070324 0.000001 11 O -0.000200 -0.078223 0.561732 -0.070324 8.029904 0.000000 12 H -0.009505 0.000285 0.000013 0.000001 0.000000 0.603225 13 H -0.000173 0.000001 0.000000 0.000000 0.000000 -0.005661 14 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000182 15 H -0.000174 0.000001 0.000002 0.000000 -0.000004 0.000017 16 H -0.008771 -0.000609 0.000367 0.000169 0.010480 -0.000164 17 H 0.365372 -0.037145 0.004795 -0.000198 0.000557 0.005937 18 H 0.347986 -0.033160 -0.006942 0.000764 0.016511 0.000104 19 H -0.000194 0.003383 -0.024411 0.360439 0.003480 0.000000 20 H -0.000135 0.003265 -0.020218 0.355878 0.001458 0.000000 21 H -0.000222 0.002076 -0.021026 0.357432 0.000764 0.000000 13 14 15 16 17 18 1 C 0.003923 0.000622 0.003779 -0.038130 -0.037857 -0.029198 2 C -0.040403 0.004871 0.000833 0.005607 -0.007478 0.004531 3 C 0.356120 -0.044627 0.004587 0.000331 0.000141 -0.000189 4 C -0.044551 0.357800 -0.044680 0.004436 0.000000 0.000000 5 C 0.004691 -0.044069 0.356997 -0.041734 -0.000192 0.000075 6 C 0.000713 0.004694 -0.038207 0.352700 0.005214 -0.006706 7 C -0.000173 0.000007 -0.000174 -0.008771 0.365372 0.347986 8 O 0.000001 0.000000 0.000001 -0.000609 -0.037145 -0.033160 9 C 0.000000 0.000000 0.000002 0.000367 0.004795 -0.006942 10 C 0.000000 0.000000 0.000000 0.000169 -0.000198 0.000764 11 O 0.000000 0.000000 -0.000004 0.010480 0.000557 0.016511 12 H -0.005661 -0.000182 0.000017 -0.000164 0.005937 0.000104 13 H 0.608456 -0.005779 -0.000187 0.000015 -0.000006 0.000003 14 H -0.005779 0.611891 -0.005713 -0.000160 0.000000 0.000000 15 H -0.000187 -0.005713 0.597435 -0.005130 0.000003 -0.000002 16 H 0.000015 -0.000160 -0.005130 0.549538 0.000050 0.003928 17 H -0.000006 0.000000 0.000003 0.000050 0.579355 -0.033699 18 H 0.000003 0.000000 -0.000002 0.003928 -0.033699 0.556006 19 H 0.000000 0.000000 0.000000 -0.000001 0.000003 0.000014 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000017 -0.000050 21 H 0.000000 0.000000 0.000000 -0.000015 -0.000006 -0.000004 19 20 21 1 C 0.000010 0.000004 0.000106 2 C 0.000000 0.000001 0.000003 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 -0.000001 6 C 0.000003 -0.000001 0.000001 7 C -0.000194 -0.000135 -0.000222 8 O 0.003383 0.003265 0.002076 9 C -0.024411 -0.020218 -0.021026 10 C 0.360439 0.355878 0.357432 11 O 0.003480 0.001458 0.000764 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000001 -0.000001 -0.000015 17 H 0.000003 -0.000017 -0.000006 18 H 0.000014 -0.000050 -0.000004 19 H 0.512153 -0.021772 -0.021747 20 H -0.021772 0.519434 -0.024189 21 H -0.021747 -0.024189 0.524228 Mulliken atomic charges: 1 1 C 0.146771 2 C -0.172196 3 C -0.129235 4 C -0.126622 5 C -0.130926 6 C -0.177506 7 C -0.140721 8 O -0.444996 9 C 0.605007 10 C -0.522502 11 O -0.470432 12 H 0.129555 13 H 0.122837 14 H 0.120645 15 H 0.130441 16 H 0.167095 17 H 0.155171 18 H 0.180029 19 H 0.188640 20 H 0.186343 21 H 0.182599 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.146771 2 C -0.042641 3 C -0.006398 4 C -0.005976 5 C -0.000484 6 C -0.010411 7 C 0.194479 8 O -0.444996 9 C 0.605007 10 C 0.035080 11 O -0.470432 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.052519 2 C -0.022584 3 C -0.020090 4 C -0.012471 5 C -0.010044 6 C -0.053698 7 C 0.599327 8 O -0.902356 9 C 1.107602 10 C -0.064668 11 O -0.692872 12 H 0.019304 13 H 0.004546 14 H 0.006047 15 H 0.010919 16 H 0.066706 17 H -0.038977 18 H -0.007714 19 H 0.016828 20 H 0.027245 21 H 0.019467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052519 2 C -0.003281 3 C -0.015544 4 C -0.006424 5 C 0.000876 6 C 0.013009 7 C 0.552637 8 O -0.902356 9 C 1.107602 10 C -0.001128 11 O -0.692872 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2048.3544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0395 Y= -1.4048 Z= 0.7087 Tot= 1.5739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4269 YY= -62.6235 ZZ= -63.1441 XY= 3.4422 XZ= -1.6233 YZ= 2.1068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9713 YY= -1.2253 ZZ= -1.7460 XY= 3.4422 XZ= -1.6233 YZ= 2.1068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.6706 YYY= -2.6644 ZZZ= -2.9477 XYY= 7.6767 XXY= -6.7987 XXZ= 22.5804 XZZ= -14.2280 YZZ= -1.8316 YYZ= -0.4651 XYZ= -4.7272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1889.6518 YYYY= -411.6630 ZZZZ= -246.2260 XXXY= 20.6251 XXXZ= 5.4061 YYYX= 7.1526 YYYZ= 1.6265 ZZZX= -1.3909 ZZZY= -0.7159 XXYY= -405.6743 XXZZ= -379.6250 YYZZ= -115.6199 XXYZ= 8.0040 YYXZ= 1.1498 ZZXY= -0.3945 N-N= 5.750061301102D+02 E-N=-2.312555483202D+03 KE= 4.947638300691D+02 Exact polarizability: 117.350 0.351 100.297 13.044 -2.641 61.809 Approx polarizability: 158.263 -0.435 176.297 29.227 -10.760 93.937 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023031 -0.000006274 0.000055243 2 6 0.000145377 0.000041253 -0.000037006 3 6 -0.000003009 0.000217555 -0.000125041 4 6 -0.000103915 -0.000097250 -0.000142375 5 6 0.000161103 -0.000107589 -0.000030309 6 6 0.000076271 0.000082045 -0.000028579 7 6 -0.001896980 -0.000240592 0.000537618 8 8 0.002630167 -0.001091035 -0.001000967 9 6 -0.002424012 0.001672720 0.000968468 10 6 0.000181507 0.000020779 -0.000383670 11 8 0.001272202 -0.000492576 -0.000216542 12 1 -0.000124635 0.000071607 0.000034692 13 1 0.000052898 -0.000164357 0.000128962 14 1 0.000156760 0.000100717 0.000165982 15 1 -0.000092403 0.000096629 0.000049359 16 1 -0.000135740 -0.000116989 0.000116103 17 1 0.000094525 0.000031329 -0.000081903 18 1 0.000090410 0.000048277 -0.000031670 19 1 0.000011324 -0.000152633 -0.000049852 20 1 -0.000058252 0.000126552 0.000014539 21 1 -0.000010567 -0.000040170 0.000056949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630167 RMS 0.000632633 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. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 575.0061301102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 The nuclear repulsion energy is now 575.0061301102 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) = -499.442205984 A.U. after 10 cycles Convg = 0.9365D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 93.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19101 -19.13936 -10.32131 -10.24446 -10.20410 Alpha occ. eigenvalues -- -10.19296 -10.18722 -10.18531 -10.18469 -10.18418 Alpha occ. eigenvalues -- -10.18342 -1.09951 -1.01519 -0.85050 -0.78280 Alpha occ. eigenvalues -- -0.74861 -0.73879 -0.68815 -0.60203 -0.59409 Alpha occ. eigenvalues -- -0.55683 -0.51068 -0.50130 -0.48265 -0.47120 Alpha occ. eigenvalues -- -0.45175 -0.44726 -0.42161 -0.41920 -0.41395 Alpha occ. eigenvalues -- -0.39941 -0.38047 -0.36303 -0.34956 -0.34749 Alpha occ. eigenvalues -- -0.33319 -0.29956 -0.27667 -0.24501 -0.24313 Alpha virt. eigenvalues -- -0.00600 0.00435 0.00907 0.10016 0.10485 Alpha virt. eigenvalues -- 0.12605 0.12812 0.14017 0.15854 0.16458 Alpha virt. eigenvalues -- 0.16912 0.17328 0.19147 0.19731 0.20228 Alpha virt. eigenvalues -- 0.23244 0.24390 0.28820 0.31203 0.32248 Alpha virt. eigenvalues -- 0.33051 0.34755 0.35966 0.46316 0.49951 Alpha virt. eigenvalues -- 0.50839 0.51946 0.53805 0.54910 0.55285 Alpha virt. eigenvalues -- 0.56360 0.57262 0.59114 0.59633 0.60120 Alpha virt. eigenvalues -- 0.60920 0.61793 0.61947 0.62670 0.64076 Alpha virt. eigenvalues -- 0.65965 0.66136 0.69340 0.72735 0.76705 Alpha virt. eigenvalues -- 0.77344 0.79672 0.81451 0.82448 0.84102 Alpha virt. eigenvalues -- 0.84716 0.85089 0.86192 0.88606 0.89313 Alpha virt. eigenvalues -- 0.91682 0.92466 0.93100 0.94546 0.94945 Alpha virt. eigenvalues -- 0.97452 0.99203 1.00732 1.04322 1.07377 Alpha virt. eigenvalues -- 1.10964 1.12037 1.14147 1.17195 1.19168 Alpha virt. eigenvalues -- 1.20710 1.26216 1.32553 1.34985 1.38668 Alpha virt. eigenvalues -- 1.39720 1.43405 1.45015 1.46643 1.48421 Alpha virt. eigenvalues -- 1.49435 1.50543 1.51714 1.53116 1.59793 Alpha virt. eigenvalues -- 1.65645 1.71617 1.75666 1.77810 1.80048 Alpha virt. eigenvalues -- 1.80285 1.81950 1.82845 1.88330 1.89616 Alpha virt. eigenvalues -- 1.92227 1.93175 1.96252 1.98835 2.01937 Alpha virt. eigenvalues -- 2.03340 2.06366 2.06568 2.08973 2.13721 Alpha virt. eigenvalues -- 2.14920 2.16494 2.18202 2.19698 2.25059 Alpha virt. eigenvalues -- 2.26196 2.29055 2.31232 2.35323 2.36454 Alpha virt. eigenvalues -- 2.40000 2.46176 2.46919 2.57949 2.58575 Alpha virt. eigenvalues -- 2.63124 2.65965 2.68736 2.72369 2.73547 Alpha virt. eigenvalues -- 2.74742 2.76485 2.78287 2.87928 2.96283 Alpha virt. eigenvalues -- 3.00267 3.05716 3.10859 3.41349 3.96358 Alpha virt. eigenvalues -- 4.06317 4.09698 4.12362 4.14240 4.19285 Alpha virt. eigenvalues -- 4.33839 4.34760 4.41291 4.46482 4.71636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.688551 0.544081 -0.020170 -0.035063 -0.023481 0.543026 2 C 0.544081 4.960807 0.526836 -0.035319 -0.045540 -0.047202 3 C -0.020170 0.526836 4.861537 0.549448 -0.026820 -0.045537 4 C -0.035063 -0.035319 0.549448 4.847598 0.546227 -0.033910 5 C -0.023481 -0.045540 -0.026820 0.546227 4.879776 0.515882 6 C 0.543026 -0.047202 -0.045537 -0.033910 0.515882 4.975594 7 C 0.350330 -0.053253 0.006294 0.000318 0.006209 -0.051139 8 O -0.042263 0.000606 0.000007 0.000001 -0.000034 -0.003360 9 C -0.005775 -0.000140 -0.000008 -0.000003 0.000005 0.003653 10 C -0.000477 -0.000006 -0.000001 0.000000 0.000003 -0.000061 11 O -0.004894 -0.000023 0.000000 0.000001 0.000165 -0.000792 12 H -0.045615 0.353939 -0.044066 0.004824 0.000330 0.006063 13 H 0.003814 -0.039927 0.358651 -0.041420 0.004538 0.000738 14 H 0.000651 0.004677 -0.041693 0.360824 -0.042239 0.004515 15 H 0.003771 0.000834 0.004527 -0.042194 0.358068 -0.039458 16 H -0.040315 0.005679 0.000300 0.004527 -0.042179 0.352848 17 H -0.036141 -0.007029 0.000109 0.000003 -0.000186 0.005076 18 H -0.028147 0.004487 -0.000187 0.000003 0.000044 -0.006491 19 H 0.000011 0.000000 0.000000 0.000000 0.000000 0.000003 20 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000110 0.000003 0.000000 0.000000 0.000000 0.000004 7 8 9 10 11 12 1 C 0.350330 -0.042263 -0.005775 -0.000477 -0.004894 -0.045615 2 C -0.053253 0.000606 -0.000140 -0.000006 -0.000023 0.353939 3 C 0.006294 0.000007 -0.000008 -0.000001 0.000000 -0.044066 4 C 0.000318 0.000001 -0.000003 0.000000 0.000001 0.004824 5 C 0.006209 -0.000034 0.000005 0.000003 0.000165 0.000330 6 C -0.051139 -0.003360 0.003653 -0.000061 -0.000792 0.006063 7 C 5.020463 0.178897 -0.009011 0.006061 -0.001073 -0.009794 8 O 0.178897 8.305592 0.247273 -0.100306 -0.078270 0.000256 9 C -0.009011 0.247273 4.299558 0.359831 0.562719 0.000013 10 C 0.006061 -0.100306 0.359831 5.259783 -0.071384 0.000001 11 O -0.001073 -0.078270 0.562719 -0.071384 8.032515 0.000000 12 H -0.009794 0.000256 0.000013 0.000001 0.000000 0.606690 13 H -0.000171 0.000001 0.000000 0.000000 0.000000 -0.005544 14 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000177 15 H -0.000175 0.000001 0.000002 0.000000 -0.000004 0.000017 16 H -0.009299 -0.000557 0.000406 0.000165 0.009663 -0.000169 17 H 0.364289 -0.037127 0.004703 -0.000219 0.000543 0.006025 18 H 0.347281 -0.033751 -0.006844 0.000788 0.015637 0.000109 19 H -0.000188 0.003496 -0.024009 0.356577 0.003971 0.000000 20 H -0.000121 0.003438 -0.019673 0.352904 0.001506 0.000000 21 H -0.000189 0.002198 -0.020019 0.358652 0.000689 0.000000 13 14 15 16 17 18 1 C 0.003814 0.000651 0.003771 -0.040315 -0.036141 -0.028147 2 C -0.039927 0.004677 0.000834 0.005679 -0.007029 0.004487 3 C 0.358651 -0.041693 0.004527 0.000300 0.000109 -0.000187 4 C -0.041420 0.360824 -0.042194 0.004527 0.000003 0.000003 5 C 0.004538 -0.042239 0.358068 -0.042179 -0.000186 0.000044 6 C 0.000738 0.004515 -0.039458 0.352848 0.005076 -0.006491 7 C -0.000171 0.000007 -0.000175 -0.009299 0.364289 0.347281 8 O 0.000001 0.000000 0.000001 -0.000557 -0.037127 -0.033751 9 C 0.000000 0.000000 0.000002 0.000406 0.004703 -0.006844 10 C 0.000000 0.000000 0.000000 0.000165 -0.000219 0.000788 11 O 0.000000 0.000000 -0.000004 0.009663 0.000543 0.015637 12 H -0.005544 -0.000177 0.000017 -0.000169 0.006025 0.000109 13 H 0.585440 -0.005366 -0.000180 0.000015 -0.000007 0.000003 14 H -0.005366 0.582263 -0.005422 -0.000157 0.000000 0.000000 15 H -0.000180 -0.005422 0.588664 -0.005189 0.000003 -0.000002 16 H 0.000015 -0.000157 -0.005189 0.564286 0.000041 0.004044 17 H -0.000007 0.000000 0.000003 0.000041 0.579053 -0.034275 18 H 0.000003 0.000000 -0.000002 0.004044 -0.034275 0.561793 19 H 0.000000 0.000000 0.000000 -0.000001 0.000003 0.000016 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000017 -0.000048 21 H 0.000000 0.000000 0.000000 -0.000014 -0.000005 -0.000004 19 20 21 1 C 0.000011 0.000004 0.000110 2 C 0.000000 0.000001 0.000003 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000003 -0.000001 0.000004 7 C -0.000188 -0.000121 -0.000189 8 O 0.003496 0.003438 0.002198 9 C -0.024009 -0.019673 -0.020019 10 C 0.356577 0.352904 0.358652 11 O 0.003971 0.001506 0.000689 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000001 -0.000001 -0.000014 17 H 0.000003 -0.000017 -0.000005 18 H 0.000016 -0.000048 -0.000004 19 H 0.530992 -0.023737 -0.021877 20 H -0.023737 0.536341 -0.024461 21 H -0.021877 -0.024461 0.516883 Mulliken atomic charges: 1 1 C 0.147993 2 C -0.173511 3 C -0.129226 4 C -0.125864 5 C -0.130767 6 C -0.179450 7 C -0.145734 8 O -0.446099 9 C 0.607318 10 C -0.522309 11 O -0.470970 12 H 0.127097 13 H 0.139416 14 H 0.142118 15 H 0.136737 16 H 0.155906 17 H 0.155159 18 H 0.175544 19 H 0.174743 20 H 0.173865 21 H 0.188032 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147993 2 C -0.046414 3 C 0.010189 4 C 0.016254 5 C 0.005970 6 C -0.023544 7 C 0.184970 8 O -0.446099 9 C 0.607318 10 C 0.014331 11 O -0.470970 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.073229 2 C -0.016529 3 C -0.022015 4 C -0.003881 5 C -0.014382 6 C -0.050494 7 C 0.624747 8 O -0.916734 9 C 1.105007 10 C -0.059500 11 O -0.692556 12 H 0.017150 13 H 0.018635 14 H 0.024005 15 H 0.016458 16 H 0.056986 17 H -0.039726 18 H -0.014148 19 H 0.004267 20 H 0.014831 21 H 0.021109 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.073229 2 C 0.000621 3 C -0.003380 4 C 0.020124 5 C 0.002076 6 C 0.006492 7 C 0.570873 8 O -0.916734 9 C 1.105007 10 C -0.019294 11 O -0.692556 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2047.6918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0868 Y= -1.4015 Z= 0.8343 Tot= 1.9599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5752 YY= -62.5578 ZZ= -63.1703 XY= 3.5321 XZ= -0.9329 YZ= 2.1237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5259 YY= -1.4567 ZZ= -2.0692 XY= 3.5321 XZ= -0.9329 YZ= 2.1237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8853 YYY= -2.5613 ZZZ= -2.5322 XYY= 9.6760 XXY= -6.5348 XXZ= 23.0107 XZZ= -12.6962 YZZ= -1.8570 YYZ= -0.2068 XYZ= -4.6844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1879.2607 YYYY= -410.9663 ZZZZ= -246.3758 XXXY= 22.5425 XXXZ= 20.6309 YYYX= 7.5949 YYYZ= 1.6354 ZZZX= 0.4140 ZZZY= -0.7307 XXYY= -402.9754 XXZZ= -379.5693 YYZZ= -115.6153 XXYZ= 7.9387 YYXZ= 2.3261 ZZXY= -0.3474 N-N= 5.750061301102D+02 E-N=-2.312611976676D+03 KE= 4.947640801198D+02 Exact polarizability: 117.195 0.333 100.356 13.119 -2.600 61.731 Approx polarizability: 158.184 -0.440 176.636 29.479 -10.690 93.838 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028189 -0.000009377 -0.000069216 2 6 -0.000130100 -0.000056129 0.000041752 3 6 -0.000001970 -0.000233994 0.000112734 4 6 0.000118791 0.000096126 0.000137135 5 6 -0.000172224 0.000110566 0.000026354 6 6 -0.000067944 -0.000056115 0.000041910 7 6 0.001956328 0.000244076 -0.000569640 8 8 -0.002664675 0.001089619 0.001028263 9 6 0.002420464 -0.001675904 -0.000971758 10 6 -0.000176430 -0.000022626 0.000397362 11 8 -0.001267110 0.000509043 0.000219204 12 1 0.000120583 -0.000074848 -0.000044007 13 1 -0.000034006 0.000147317 -0.000129930 14 1 -0.000122414 -0.000098862 -0.000154264 15 1 0.000099275 -0.000094852 -0.000042379 16 1 0.000122130 0.000126755 -0.000114836 17 1 -0.000095898 -0.000033636 0.000079441 18 1 -0.000101983 -0.000030148 0.000029407 19 1 -0.000033356 0.000162409 0.000052133 20 1 0.000041592 -0.000135979 -0.000016031 21 1 0.000017136 0.000036559 -0.000053635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664675 RMS 0.000638931 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. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 575.0061301102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 The nuclear repulsion energy is now 575.0061301102 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) = -499.442829524 A.U. after 10 cycles Convg = 0.4748D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10219296D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 93.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18651 -19.13454 -10.31583 -10.24222 -10.19679 Alpha occ. eigenvalues -- -10.19456 -10.19283 -10.19182 -10.19122 -10.19058 Alpha occ. eigenvalues -- -10.18903 -1.09486 -1.01053 -0.85558 -0.78180 Alpha occ. eigenvalues -- -0.74586 -0.74440 -0.68746 -0.60708 -0.59699 Alpha occ. eigenvalues -- -0.55582 -0.51445 -0.49622 -0.47930 -0.46956 Alpha occ. eigenvalues -- -0.45246 -0.44894 -0.42192 -0.42077 -0.41092 Alpha occ. eigenvalues -- -0.39642 -0.37751 -0.36537 -0.35070 -0.35039 Alpha occ. eigenvalues -- -0.33675 -0.29659 -0.27219 -0.25080 -0.24810 Alpha virt. eigenvalues -- -0.01046 -0.00132 0.01433 0.09492 0.11269 Alpha virt. eigenvalues -- 0.12578 0.13164 0.13920 0.16041 0.16680 Alpha virt. eigenvalues -- 0.16759 0.17621 0.19000 0.19337 0.19687 Alpha virt. eigenvalues -- 0.23845 0.24273 0.29286 0.30487 0.31744 Alpha virt. eigenvalues -- 0.32893 0.34331 0.36309 0.45984 0.50062 Alpha virt. eigenvalues -- 0.50829 0.52140 0.53859 0.54786 0.54968 Alpha virt. eigenvalues -- 0.55940 0.57323 0.59217 0.59478 0.59975 Alpha virt. eigenvalues -- 0.60381 0.61306 0.61879 0.62223 0.63783 Alpha virt. eigenvalues -- 0.65607 0.66282 0.69243 0.72666 0.76452 Alpha virt. eigenvalues -- 0.77809 0.79675 0.81683 0.82475 0.83562 Alpha virt. eigenvalues -- 0.84093 0.85513 0.85974 0.88693 0.89750 Alpha virt. eigenvalues -- 0.91819 0.92260 0.93518 0.94413 0.94553 Alpha virt. eigenvalues -- 0.97427 0.99161 1.00645 1.04711 1.07590 Alpha virt. eigenvalues -- 1.10565 1.11694 1.13970 1.16777 1.18990 Alpha virt. eigenvalues -- 1.20628 1.25667 1.32949 1.34923 1.39162 Alpha virt. eigenvalues -- 1.39659 1.42948 1.44593 1.46630 1.47906 Alpha virt. eigenvalues -- 1.49016 1.50501 1.51224 1.53523 1.60193 Alpha virt. eigenvalues -- 1.65851 1.71838 1.75993 1.77949 1.80109 Alpha virt. eigenvalues -- 1.80261 1.82048 1.82856 1.88489 1.89216 Alpha virt. eigenvalues -- 1.92113 1.92997 1.96519 1.98650 2.01919 Alpha virt. eigenvalues -- 2.03394 2.05910 2.06512 2.08973 2.13541 Alpha virt. eigenvalues -- 2.14382 2.16030 2.18896 2.20040 2.24994 Alpha virt. eigenvalues -- 2.25999 2.28882 2.30691 2.35398 2.36401 Alpha virt. eigenvalues -- 2.40582 2.46589 2.46881 2.57601 2.58025 Alpha virt. eigenvalues -- 2.63356 2.65485 2.69022 2.71927 2.73307 Alpha virt. eigenvalues -- 2.74201 2.76423 2.77913 2.87615 2.96680 Alpha virt. eigenvalues -- 3.00729 3.05231 3.11364 3.40784 3.96736 Alpha virt. eigenvalues -- 4.06639 4.09177 4.11834 4.14196 4.19533 Alpha virt. eigenvalues -- 4.33285 4.34810 4.41239 4.46901 4.71159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.688310 0.544154 -0.020401 -0.034998 -0.023765 0.543045 2 C 0.544154 4.957514 0.526367 -0.035477 -0.045406 -0.048470 3 C -0.020401 0.526367 4.862076 0.549671 -0.026511 -0.045359 4 C -0.034998 -0.035477 0.549671 4.853440 0.546163 -0.033631 5 C -0.023765 -0.045406 -0.026511 0.546163 4.886710 0.514621 6 C 0.543045 -0.048470 -0.045359 -0.033631 0.514621 4.977735 7 C 0.349392 -0.052290 0.006182 0.000363 0.006109 -0.050223 8 O -0.040953 0.000650 0.000002 0.000000 -0.000040 -0.003507 9 C -0.006153 -0.000147 -0.000007 -0.000003 0.000004 0.003636 10 C -0.000461 -0.000007 -0.000001 0.000000 0.000003 -0.000058 11 O -0.004995 -0.000022 -0.000001 0.000001 0.000173 -0.000798 12 H -0.043426 0.355492 -0.043347 0.004695 0.000374 0.005950 13 H 0.003775 -0.038594 0.358437 -0.042794 0.004542 0.000743 14 H 0.000628 0.004809 -0.042576 0.358909 -0.044550 0.004643 15 H 0.003894 0.000809 0.004664 -0.044578 0.355878 -0.040247 16 H -0.038902 0.005761 0.000288 0.004554 -0.043564 0.351800 17 H -0.036562 -0.007039 0.000136 -0.000001 -0.000183 0.005075 18 H -0.029187 0.004523 -0.000192 0.000002 0.000059 -0.006699 19 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000003 20 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000106 0.000003 0.000000 0.000000 0.000000 0.000003 7 8 9 10 11 12 1 C 0.349392 -0.040953 -0.006153 -0.000461 -0.004995 -0.043426 2 C -0.052290 0.000650 -0.000147 -0.000007 -0.000022 0.355492 3 C 0.006182 0.000002 -0.000007 -0.000001 -0.000001 -0.043347 4 C 0.000363 0.000000 -0.000003 0.000000 0.000001 0.004695 5 C 0.006109 -0.000040 0.000004 0.000003 0.000173 0.000374 6 C -0.050223 -0.003507 0.003636 -0.000058 -0.000798 0.005950 7 C 5.011643 0.181255 -0.008962 0.006153 -0.000878 -0.009255 8 O 0.181255 8.296484 0.246970 -0.099009 -0.078273 0.000264 9 C -0.008962 0.246970 4.300434 0.363861 0.560878 0.000013 10 C 0.006153 -0.099009 0.363861 5.250967 -0.071208 0.000001 11 O -0.000878 -0.078273 0.560878 -0.071208 8.039394 0.000000 12 H -0.009255 0.000264 0.000013 0.000001 0.000000 0.590173 13 H -0.000169 0.000001 0.000000 0.000000 0.000000 -0.005394 14 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000178 15 H -0.000178 0.000001 0.000003 0.000000 -0.000004 0.000017 16 H -0.009204 -0.000588 0.000418 0.000170 0.010242 -0.000166 17 H 0.366837 -0.036503 0.004720 -0.000203 0.000540 0.005728 18 H 0.347210 -0.033376 -0.007247 0.000759 0.016015 0.000108 19 H -0.000193 0.003494 -0.024699 0.357294 0.003728 0.000000 20 H -0.000124 0.003244 -0.019529 0.355830 0.001472 0.000000 21 H -0.000203 0.002032 -0.020342 0.358056 0.000770 0.000000 13 14 15 16 17 18 1 C 0.003775 0.000628 0.003894 -0.038902 -0.036562 -0.029187 2 C -0.038594 0.004809 0.000809 0.005761 -0.007039 0.004523 3 C 0.358437 -0.042576 0.004664 0.000288 0.000136 -0.000192 4 C -0.042794 0.358909 -0.044578 0.004554 -0.000001 0.000002 5 C 0.004542 -0.044550 0.355878 -0.043564 -0.000183 0.000059 6 C 0.000743 0.004643 -0.040247 0.351800 0.005075 -0.006699 7 C -0.000169 0.000007 -0.000178 -0.009204 0.366837 0.347210 8 O 0.000001 0.000000 0.000001 -0.000588 -0.036503 -0.033376 9 C 0.000000 0.000000 0.000003 0.000418 0.004720 -0.007247 10 C 0.000000 0.000000 0.000000 0.000170 -0.000203 0.000759 11 O 0.000000 0.000000 -0.000004 0.010242 0.000540 0.016015 12 H -0.005394 -0.000178 0.000017 -0.000166 0.005728 0.000108 13 H 0.586478 -0.005523 -0.000184 0.000015 -0.000006 0.000003 14 H -0.005523 0.601929 -0.005733 -0.000161 0.000000 0.000000 15 H -0.000184 -0.005733 0.608622 -0.005355 0.000003 -0.000002 16 H 0.000015 -0.000161 -0.005355 0.565798 0.000040 0.004049 17 H -0.000006 0.000000 0.000003 0.000040 0.567698 -0.033611 18 H 0.000003 0.000000 -0.000002 0.004049 -0.033611 0.562585 19 H 0.000000 0.000000 0.000000 -0.000001 0.000003 0.000015 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000017 -0.000048 21 H 0.000000 0.000000 0.000000 -0.000015 -0.000005 -0.000004 19 20 21 1 C 0.000010 0.000004 0.000106 2 C 0.000000 0.000001 0.000003 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000003 -0.000001 0.000003 7 C -0.000193 -0.000124 -0.000203 8 O 0.003494 0.003244 0.002032 9 C -0.024699 -0.019529 -0.020342 10 C 0.357294 0.355830 0.358056 11 O 0.003728 0.001472 0.000770 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000001 -0.000001 -0.000015 17 H 0.000003 -0.000017 -0.000005 18 H 0.000015 -0.000048 -0.000004 19 H 0.530542 -0.022730 -0.022439 20 H -0.022730 0.518101 -0.023521 21 H -0.022439 -0.023521 0.519452 Mulliken atomic charges: 1 1 C 0.146484 2 C -0.172631 3 C -0.129426 4 C -0.126315 5 C -0.130618 6 C -0.178260 7 C -0.143474 8 O -0.442149 9 C 0.606153 10 C -0.522148 11 O -0.477032 12 H 0.138950 13 H 0.138672 14 H 0.127798 15 H 0.122389 16 H 0.154822 17 H 0.163350 18 H 0.175037 19 H 0.174972 20 H 0.187319 21 H 0.186107 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.146484 2 C -0.033681 3 C 0.009246 4 C 0.001482 5 C -0.008228 6 C -0.023438 7 C 0.194913 8 O -0.442149 9 C 0.606153 10 C 0.026250 11 O -0.477032 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.060200 2 C -0.019309 3 C -0.019539 4 C -0.008693 5 C -0.013538 6 C -0.053836 7 C 0.609922 8 O -0.905527 9 C 1.108196 10 C -0.063280 11 O -0.700410 12 H 0.026097 13 H 0.017736 14 H 0.012034 15 H 0.004615 16 H 0.057513 17 H -0.032592 18 H -0.012791 19 H 0.005485 20 H 0.026972 21 H 0.021145 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060200 2 C 0.006788 3 C -0.001803 4 C 0.003341 5 C -0.008923 6 C 0.003677 7 C 0.564539 8 O -0.905527 9 C 1.108196 10 C -0.009678 11 O -0.700410 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2048.0624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5223 Y= -1.8849 Z= 0.7840 Tot= 2.1072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0742 YY= -62.5895 ZZ= -63.1381 XY= 3.1966 XZ= -1.2843 YZ= 2.1253 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1931 YY= -1.3222 ZZ= -1.8709 XY= 3.1966 XZ= -1.2843 YZ= 2.1253 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3522 YYY= -4.9925 ZZZ= -2.7109 XYY= 8.5524 XXY= -9.6302 XXZ= 22.9146 XZZ= -13.4479 YZZ= -2.3557 YYZ= -0.3756 XYZ= -4.7640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1885.2603 YYYY= -411.4768 ZZZZ= -246.1712 XXXY= 20.0078 XXXZ= 13.0753 YYYX= 4.6989 YYYZ= 1.8749 ZZZX= -0.5213 ZZZY= -0.6633 XXYY= -404.9112 XXZZ= -379.6379 YYZZ= -115.4256 XXYZ= 6.5300 YYXZ= 1.8227 ZZXY= -0.4147 N-N= 5.750061301102D+02 E-N=-2.312584413332D+03 KE= 4.947633143049D+02 Exact polarizability: 117.242 0.312 100.279 13.062 -2.634 61.742 Approx polarizability: 158.148 -0.537 176.379 29.328 -10.718 93.827 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033074 0.000134332 0.000127858 2 6 -0.000135629 -0.000213638 -0.000025990 3 6 0.000220836 -0.000017141 0.000105585 4 6 -0.000087529 0.000037626 -0.000032808 5 6 -0.000107711 -0.000291951 -0.000027241 6 6 0.000153553 0.000067851 0.000049379 7 6 -0.000007104 -0.000598951 -0.000287447 8 8 -0.000604364 0.001441923 0.000196765 9 6 0.000607408 -0.002373716 0.000507019 10 6 0.000061370 -0.000091649 -0.000089063 11 8 -0.000015885 0.001562179 -0.000563502 12 1 0.000106811 0.000172315 0.000031399 13 1 -0.000138538 0.000028037 -0.000079906 14 1 0.000098669 -0.000084107 0.000040900 15 1 0.000071787 0.000223959 0.000008070 16 1 -0.000116621 -0.000054375 -0.000039163 17 1 -0.000046182 0.000183624 0.000058347 18 1 0.000000359 -0.000051355 -0.000008626 19 1 -0.000100461 0.000040700 -0.000022386 20 1 0.000089025 0.000048967 0.000077973 21 1 -0.000016721 -0.000164631 -0.000027162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373716 RMS 0.000445814 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. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 575.0061301102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 The nuclear repulsion energy is now 575.0061301102 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) = -499.440743245 A.U. after 10 cycles Convg = 0.5137D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10074868D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 93.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18789 -19.13287 -10.31483 -10.24531 -10.19729 Alpha occ. eigenvalues -- -10.19465 -10.19364 -10.19243 -10.19134 -10.18853 Alpha occ. eigenvalues -- -10.18686 -1.09528 -1.00975 -0.85549 -0.78252 Alpha occ. eigenvalues -- -0.74572 -0.74413 -0.68842 -0.60695 -0.59700 Alpha occ. eigenvalues -- -0.55687 -0.51451 -0.49691 -0.47949 -0.46905 Alpha occ. eigenvalues -- -0.45226 -0.44854 -0.42218 -0.42047 -0.41037 Alpha occ. eigenvalues -- -0.39680 -0.37755 -0.36553 -0.35107 -0.34990 Alpha occ. eigenvalues -- -0.33713 -0.29694 -0.27053 -0.25039 -0.24771 Alpha virt. eigenvalues -- -0.01028 -0.00099 0.01501 0.09364 0.11184 Alpha virt. eigenvalues -- 0.12288 0.12996 0.13938 0.16112 0.16382 Alpha virt. eigenvalues -- 0.17061 0.17394 0.18726 0.19347 0.20074 Alpha virt. eigenvalues -- 0.23782 0.24172 0.29295 0.30591 0.31757 Alpha virt. eigenvalues -- 0.32921 0.34239 0.36439 0.45984 0.49979 Alpha virt. eigenvalues -- 0.50776 0.52020 0.53908 0.54806 0.54992 Alpha virt. eigenvalues -- 0.55927 0.57306 0.59205 0.59479 0.59854 Alpha virt. eigenvalues -- 0.60516 0.61273 0.61958 0.62219 0.63811 Alpha virt. eigenvalues -- 0.65650 0.66388 0.69231 0.72605 0.76490 Alpha virt. eigenvalues -- 0.77842 0.79725 0.81331 0.82650 0.83350 Alpha virt. eigenvalues -- 0.84225 0.85568 0.85838 0.88729 0.89720 Alpha virt. eigenvalues -- 0.91841 0.92321 0.93619 0.94365 0.94723 Alpha virt. eigenvalues -- 0.97415 0.99031 1.00638 1.04634 1.07756 Alpha virt. eigenvalues -- 1.10602 1.11764 1.13974 1.17009 1.19149 Alpha virt. eigenvalues -- 1.20493 1.25699 1.32730 1.34826 1.39199 Alpha virt. eigenvalues -- 1.39675 1.42979 1.44639 1.46600 1.47946 Alpha virt. eigenvalues -- 1.49061 1.50469 1.51278 1.53447 1.60171 Alpha virt. eigenvalues -- 1.65787 1.71785 1.75929 1.77926 1.80101 Alpha virt. eigenvalues -- 1.80338 1.82158 1.82928 1.88463 1.89263 Alpha virt. eigenvalues -- 1.92147 1.93095 1.96541 1.98712 2.01781 Alpha virt. eigenvalues -- 2.03402 2.05932 2.06543 2.08916 2.13523 Alpha virt. eigenvalues -- 2.14409 2.16038 2.18852 2.20038 2.25033 Alpha virt. eigenvalues -- 2.25959 2.28827 2.30721 2.35334 2.36262 Alpha virt. eigenvalues -- 2.40585 2.46561 2.46825 2.57630 2.58048 Alpha virt. eigenvalues -- 2.63315 2.65502 2.69078 2.71961 2.73323 Alpha virt. eigenvalues -- 2.74225 2.76403 2.77934 2.87570 2.96840 Alpha virt. eigenvalues -- 3.00752 3.05251 3.11405 3.40817 3.96645 Alpha virt. eigenvalues -- 4.06747 4.09221 4.11882 4.14213 4.19618 Alpha virt. eigenvalues -- 4.33318 4.34652 4.41219 4.46882 4.71160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.688374 0.544636 -0.019886 -0.035054 -0.023751 0.542102 2 C 0.544636 4.964940 0.526135 -0.034930 -0.045421 -0.047990 3 C -0.019886 0.526135 4.868682 0.549273 -0.026687 -0.045550 4 C -0.035054 -0.034930 0.549273 4.850672 0.546370 -0.034229 5 C -0.023751 -0.045421 -0.026687 0.546370 4.877285 0.515236 6 C 0.542102 -0.047990 -0.045550 -0.034229 0.515236 4.973461 7 C 0.350331 -0.053166 0.006291 0.000334 0.006149 -0.050322 8 O -0.041591 0.000635 0.000005 0.000000 -0.000040 -0.003425 9 C -0.006163 -0.000149 -0.000007 -0.000003 0.000012 0.003589 10 C -0.000479 -0.000007 -0.000001 0.000000 0.000003 -0.000056 11 O -0.005108 -0.000023 0.000000 0.000001 0.000170 -0.000642 12 H -0.044966 0.351948 -0.046619 0.004925 0.000293 0.006259 13 H 0.003963 -0.041789 0.356364 -0.043116 0.004685 0.000708 14 H 0.000646 0.004737 -0.043680 0.359908 -0.041759 0.004564 15 H 0.003660 0.000856 0.004453 -0.042305 0.358969 -0.037475 16 H -0.039469 0.005528 0.000342 0.004410 -0.040410 0.353746 17 H -0.037427 -0.007478 0.000113 0.000003 -0.000195 0.005214 18 H -0.028179 0.004495 -0.000183 0.000001 0.000060 -0.006501 19 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000003 20 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000109 0.000003 0.000000 0.000000 -0.000001 0.000002 7 8 9 10 11 12 1 C 0.350331 -0.041591 -0.006163 -0.000479 -0.005108 -0.044966 2 C -0.053166 0.000635 -0.000149 -0.000007 -0.000023 0.351948 3 C 0.006291 0.000005 -0.000007 -0.000001 0.000000 -0.046619 4 C 0.000334 0.000000 -0.000003 0.000000 0.000001 0.004925 5 C 0.006149 -0.000040 0.000012 0.000003 0.000170 0.000293 6 C -0.050322 -0.003425 0.003589 -0.000056 -0.000642 0.006259 7 C 5.014147 0.180880 -0.008705 0.006250 -0.000397 -0.010067 8 O 0.180880 8.312553 0.240883 -0.100135 -0.078219 0.000277 9 C -0.008705 0.240883 4.305275 0.361705 0.563608 0.000014 10 C 0.006250 -0.100135 0.361705 5.254285 -0.070487 0.000001 11 O -0.000397 -0.078219 0.563608 -0.070487 8.023023 0.000000 12 H -0.010067 0.000277 0.000014 0.000001 0.000000 0.620193 13 H -0.000174 0.000001 0.000000 0.000000 0.000000 -0.005818 14 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000181 15 H -0.000171 0.000001 0.000002 0.000000 -0.000004 0.000017 16 H -0.008866 -0.000576 0.000352 0.000164 0.009896 -0.000167 17 H 0.362661 -0.037761 0.004776 -0.000215 0.000560 0.006240 18 H 0.348111 -0.033518 -0.006547 0.000792 0.016131 0.000104 19 H -0.000188 0.003384 -0.023753 0.359792 0.003713 0.000000 20 H -0.000132 0.003458 -0.020378 0.352940 0.001491 0.000000 21 H -0.000209 0.002246 -0.020718 0.358088 0.000684 0.000000 13 14 15 16 17 18 1 C 0.003963 0.000646 0.003660 -0.039469 -0.037427 -0.028179 2 C -0.041789 0.004737 0.000856 0.005528 -0.007478 0.004495 3 C 0.356364 -0.043680 0.004453 0.000342 0.000113 -0.000183 4 C -0.043116 0.359908 -0.042305 0.004410 0.000003 0.000001 5 C 0.004685 -0.041759 0.358969 -0.040410 -0.000195 0.000060 6 C 0.000708 0.004564 -0.037475 0.353746 0.005214 -0.006501 7 C -0.000174 0.000007 -0.000171 -0.008866 0.362661 0.348111 8 O 0.000001 0.000000 0.000001 -0.000576 -0.037761 -0.033518 9 C 0.000000 0.000000 0.000002 0.000352 0.004776 -0.006547 10 C 0.000000 0.000000 0.000000 0.000164 -0.000215 0.000792 11 O 0.000000 0.000000 -0.000004 0.009896 0.000560 0.016131 12 H -0.005818 -0.000181 0.000017 -0.000167 0.006240 0.000104 13 H 0.607362 -0.005614 -0.000182 0.000015 -0.000007 0.000003 14 H -0.005614 0.591828 -0.005402 -0.000157 0.000000 0.000000 15 H -0.000182 -0.005402 0.577916 -0.004970 0.000003 -0.000002 16 H 0.000015 -0.000157 -0.004970 0.548029 0.000051 0.003918 17 H -0.000007 0.000000 0.000003 0.000051 0.590932 -0.034359 18 H 0.000003 0.000000 -0.000002 0.003918 -0.034359 0.555166 19 H 0.000000 0.000000 0.000000 -0.000001 0.000003 0.000015 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 -0.000051 21 H 0.000000 0.000000 0.000000 -0.000014 -0.000006 -0.000004 19 20 21 1 C 0.000010 0.000004 0.000109 2 C 0.000000 0.000001 0.000003 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 -0.000001 6 C 0.000003 -0.000001 0.000002 7 C -0.000188 -0.000132 -0.000209 8 O 0.003384 0.003458 0.002246 9 C -0.023753 -0.020378 -0.020718 10 C 0.359792 0.352940 0.358088 11 O 0.003713 0.001491 0.000684 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000001 -0.000001 -0.000014 17 H 0.000003 -0.000018 -0.000006 18 H 0.000015 -0.000051 -0.000004 19 H 0.512556 -0.022758 -0.021195 20 H -0.022758 0.537713 -0.025140 21 H -0.021195 -0.025140 0.521638 Mulliken atomic charges: 1 1 C 0.148239 2 C -0.172961 3 C -0.129044 4 C -0.126260 5 C -0.130970 6 C -0.178690 7 C -0.142764 8 O -0.449059 9 C 0.606208 10 C -0.522641 11 O -0.464396 12 H 0.117549 13 H 0.123600 14 H 0.135104 15 H 0.144636 16 H 0.168182 17 H 0.146909 18 H 0.180549 19 H 0.188419 20 H 0.172872 21 H 0.184515 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.148239 2 C -0.055412 3 C -0.005444 4 C 0.008844 5 C 0.013666 6 C -0.010508 7 C 0.184694 8 O -0.449059 9 C 0.606208 10 C 0.023166 11 O -0.464396 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.065576 2 C -0.019760 3 C -0.022580 4 C -0.007706 5 C -0.010804 6 C -0.050371 7 C 0.614437 8 O -0.913868 9 C 1.104710 10 C -0.060901 11 O -0.685084 12 H 0.010265 13 H 0.005471 14 H 0.018118 15 H 0.022655 16 H 0.066170 17 H -0.046192 18 H -0.009113 19 H 0.015630 20 H 0.015074 21 H 0.019428 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065576 2 C -0.009495 3 C -0.017110 4 C 0.010411 5 C 0.011851 6 C 0.015799 7 C 0.559131 8 O -0.913868 9 C 1.104710 10 C -0.010770 11 O -0.685084 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2047.9840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5255 Y= -0.9211 Z= 0.7589 Tot= 1.3040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9243 YY= -62.5967 ZZ= -63.1754 XY= 3.7769 XZ= -1.2703 YZ= 2.1053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3078 YY= -1.3646 ZZ= -1.9433 XY= 3.7769 XZ= -1.2703 YZ= 2.1053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.1810 YYY= -0.2323 ZZZ= -2.7689 XYY= 8.7940 XXY= -3.7019 XXZ= 22.6831 XZZ= -13.4751 YZZ= -1.3321 YYZ= -0.2950 XYZ= -4.6475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1883.5074 YYYY= -411.2183 ZZZZ= -246.4249 XXXY= 23.1582 XXXZ= 12.9933 YYYX= 10.0356 YYYZ= 1.3832 ZZZX= -0.4515 ZZZY= -0.7840 XXYY= -403.7532 XXZZ= -379.5410 YYZZ= -115.8130 XXYZ= 9.4189 YYXZ= 1.6545 ZZXY= -0.3270 N-N= 5.750061301102D+02 E-N=-2.312582813348D+03 KE= 4.947644670319D+02 Exact polarizability: 117.224 0.371 100.377 13.104 -2.608 61.791 Approx polarizability: 158.186 -0.343 176.556 29.374 -10.735 93.934 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026702 -0.000132612 -0.000131098 2 6 0.000132030 0.000209556 0.000019429 3 6 -0.000217061 0.000014596 -0.000108937 4 6 0.000094164 -0.000041289 0.000035917 5 6 0.000111036 0.000288835 0.000033646 6 6 -0.000160728 -0.000066256 -0.000047900 7 6 0.000008652 0.000614173 0.000290068 8 8 0.000605391 -0.001451340 -0.000200288 9 6 -0.000614348 0.002367237 -0.000503619 10 6 -0.000047087 0.000096872 0.000094068 11 8 0.000017630 -0.001532428 0.000567940 12 1 -0.000112562 -0.000206949 -0.000040802 13 1 0.000145917 -0.000050226 0.000077882 14 1 -0.000094556 0.000082976 -0.000037671 15 1 -0.000063464 -0.000188286 -0.000000142 16 1 0.000112111 0.000071525 0.000040783 17 1 0.000044198 -0.000203618 -0.000071111 18 1 -0.000002850 0.000061638 0.000005232 19 1 0.000092327 -0.000027305 0.000025935 20 1 -0.000094212 -0.000066857 -0.000079895 21 1 0.000016710 0.000159759 0.000030564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367237 RMS 0.000444908 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. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 575.0061301102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 The nuclear repulsion energy is now 575.0061301102 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) = -499.441143991 A.U. after 10 cycles Convg = 0.3757D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10226106D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 93.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18707 -19.13385 -10.31590 -10.24171 -10.19803 Alpha occ. eigenvalues -- -10.19669 -10.19298 -10.19257 -10.19203 -10.19041 Alpha occ. eigenvalues -- -10.18764 -1.09499 -1.01013 -0.85559 -0.78234 Alpha occ. eigenvalues -- -0.74749 -0.74452 -0.68803 -0.60709 -0.59730 Alpha occ. eigenvalues -- -0.55589 -0.51443 -0.49728 -0.47946 -0.46977 Alpha occ. eigenvalues -- -0.45327 -0.44910 -0.42298 -0.42101 -0.41259 Alpha occ. eigenvalues -- -0.39702 -0.37878 -0.36542 -0.35076 -0.35056 Alpha occ. eigenvalues -- -0.33666 -0.29643 -0.27155 -0.25078 -0.24806 Alpha virt. eigenvalues -- -0.01042 -0.00131 0.01385 0.09391 0.10895 Alpha virt. eigenvalues -- 0.12489 0.13044 0.14017 0.15923 0.16472 Alpha virt. eigenvalues -- 0.16960 0.17155 0.18820 0.19385 0.19823 Alpha virt. eigenvalues -- 0.23675 0.24268 0.29231 0.30481 0.31751 Alpha virt. eigenvalues -- 0.32944 0.34305 0.36326 0.45991 0.50046 Alpha virt. eigenvalues -- 0.50808 0.52066 0.53803 0.54777 0.54880 Alpha virt. eigenvalues -- 0.55908 0.57211 0.59149 0.59425 0.59667 Alpha virt. eigenvalues -- 0.60406 0.61215 0.61815 0.62203 0.63837 Alpha virt. eigenvalues -- 0.65615 0.66280 0.69214 0.72677 0.76495 Alpha virt. eigenvalues -- 0.77748 0.79713 0.81649 0.82556 0.83397 Alpha virt. eigenvalues -- 0.84072 0.85385 0.85667 0.88650 0.89686 Alpha virt. eigenvalues -- 0.91755 0.92261 0.93450 0.94292 0.94639 Alpha virt. eigenvalues -- 0.97388 0.99100 1.00622 1.04606 1.07730 Alpha virt. eigenvalues -- 1.10546 1.11675 1.13981 1.16904 1.19121 Alpha virt. eigenvalues -- 1.20547 1.25666 1.32781 1.34939 1.39075 Alpha virt. eigenvalues -- 1.39617 1.42936 1.44597 1.46630 1.47908 Alpha virt. eigenvalues -- 1.49003 1.50471 1.51239 1.53413 1.60124 Alpha virt. eigenvalues -- 1.65854 1.71811 1.75926 1.77913 1.80115 Alpha virt. eigenvalues -- 1.80275 1.82069 1.82873 1.88460 1.89213 Alpha virt. eigenvalues -- 1.92134 1.92982 1.96442 1.98614 2.01938 Alpha virt. eigenvalues -- 2.03397 2.05901 2.06502 2.08941 2.13486 Alpha virt. eigenvalues -- 2.14382 2.16038 2.18674 2.19887 2.24946 Alpha virt. eigenvalues -- 2.25922 2.28859 2.30686 2.35391 2.36366 Alpha virt. eigenvalues -- 2.40463 2.46547 2.46888 2.57607 2.58013 Alpha virt. eigenvalues -- 2.63327 2.65479 2.69042 2.71923 2.73292 Alpha virt. eigenvalues -- 2.74199 2.76396 2.77915 2.87620 2.96797 Alpha virt. eigenvalues -- 3.00732 3.05237 3.11349 3.40784 3.96728 Alpha virt. eigenvalues -- 4.06641 4.09130 4.11830 4.14128 4.19512 Alpha virt. eigenvalues -- 4.33286 4.34794 4.41205 4.46807 4.71166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.687200 0.544774 -0.020254 -0.034936 -0.023884 0.542984 2 C 0.544774 4.960233 0.526240 -0.035165 -0.045381 -0.048246 3 C -0.020254 0.526240 4.866826 0.549549 -0.026484 -0.045398 4 C -0.034936 -0.035165 0.549549 4.853673 0.546354 -0.034029 5 C -0.023884 -0.045381 -0.026484 0.546354 4.881873 0.515085 6 C 0.542984 -0.048246 -0.045398 -0.034029 0.515085 4.972907 7 C 0.348819 -0.052318 0.006210 0.000366 0.006093 -0.049791 8 O -0.040713 0.000619 0.000004 0.000000 -0.000040 -0.003460 9 C -0.006102 -0.000136 -0.000008 -0.000003 0.000006 0.003656 10 C -0.000471 -0.000007 -0.000001 0.000000 0.000003 -0.000057 11 O -0.005023 -0.000022 0.000000 0.000001 0.000170 -0.000697 12 H -0.043728 0.353774 -0.045319 0.004804 0.000336 0.006103 13 H 0.003898 -0.040331 0.356833 -0.043658 0.004648 0.000720 14 H 0.000631 0.004814 -0.043816 0.358763 -0.043434 0.004642 15 H 0.003766 0.000835 0.004557 -0.043868 0.357456 -0.038425 16 H -0.038654 0.005606 0.000328 0.004448 -0.041750 0.353150 17 H -0.037339 -0.007070 0.000133 0.000001 -0.000188 0.005042 18 H -0.028783 0.004392 -0.000184 0.000000 0.000066 -0.006367 19 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000003 20 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000110 0.000003 0.000000 0.000000 -0.000001 0.000003 7 8 9 10 11 12 1 C 0.348819 -0.040713 -0.006102 -0.000471 -0.005023 -0.043728 2 C -0.052318 0.000619 -0.000136 -0.000007 -0.000022 0.353774 3 C 0.006210 0.000004 -0.000008 -0.000001 0.000000 -0.045319 4 C 0.000366 0.000000 -0.000003 0.000000 0.000001 0.004804 5 C 0.006093 -0.000040 0.000006 0.000003 0.000170 0.000336 6 C -0.049791 -0.003460 0.003656 -0.000057 -0.000697 0.006103 7 C 5.013124 0.179986 -0.009224 0.006185 -0.000482 -0.009484 8 O 0.179986 8.306650 0.244834 -0.100385 -0.078320 0.000269 9 C -0.009224 0.244834 4.300813 0.360289 0.563412 0.000014 10 C 0.006185 -0.100385 0.360289 5.258396 -0.070932 0.000001 11 O -0.000482 -0.078320 0.563412 -0.070932 8.026687 0.000000 12 H -0.009484 0.000269 0.000014 0.000001 0.000000 0.604656 13 H -0.000173 0.000001 0.000000 0.000000 0.000000 -0.005640 14 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000181 15 H -0.000174 0.000001 0.000003 0.000000 -0.000004 0.000017 16 H -0.008851 -0.000574 0.000404 0.000168 0.009951 -0.000166 17 H 0.366164 -0.036936 0.004735 -0.000211 0.000543 0.005913 18 H 0.349968 -0.033074 -0.006763 0.000774 0.015629 0.000103 19 H -0.000188 0.003436 -0.023822 0.358060 0.003909 0.000000 20 H -0.000123 0.003502 -0.019715 0.354751 0.001426 0.000000 21 H -0.000206 0.002228 -0.020604 0.356312 0.000737 0.000000 13 14 15 16 17 18 1 C 0.003898 0.000631 0.003766 -0.038654 -0.037339 -0.028783 2 C -0.040331 0.004814 0.000835 0.005606 -0.007070 0.004392 3 C 0.356833 -0.043816 0.004557 0.000328 0.000133 -0.000184 4 C -0.043658 0.358763 -0.043868 0.004448 0.000001 0.000000 5 C 0.004648 -0.043434 0.357456 -0.041750 -0.000188 0.000066 6 C 0.000720 0.004642 -0.038425 0.353150 0.005042 -0.006367 7 C -0.000173 0.000007 -0.000174 -0.008851 0.366164 0.349968 8 O 0.000001 0.000000 0.000001 -0.000574 -0.036936 -0.033074 9 C 0.000000 0.000000 0.000003 0.000404 0.004735 -0.006763 10 C 0.000000 0.000000 0.000000 0.000168 -0.000211 0.000774 11 O 0.000000 0.000000 -0.000004 0.009951 0.000543 0.015629 12 H -0.005640 -0.000181 0.000017 -0.000166 0.005913 0.000103 13 H 0.602342 -0.005658 -0.000185 0.000015 -0.000006 0.000003 14 H -0.005658 0.602942 -0.005614 -0.000159 0.000000 0.000000 15 H -0.000185 -0.005614 0.593490 -0.005122 0.000003 -0.000002 16 H 0.000015 -0.000159 -0.005122 0.552510 0.000044 0.003878 17 H -0.000006 0.000000 0.000003 0.000044 0.572194 -0.032789 18 H 0.000003 0.000000 -0.000002 0.003878 -0.032789 0.548018 19 H 0.000000 0.000000 0.000000 -0.000001 0.000003 0.000015 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000017 -0.000048 21 H 0.000000 0.000000 0.000000 -0.000014 -0.000005 -0.000004 19 20 21 1 C 0.000010 0.000004 0.000110 2 C 0.000000 0.000001 0.000003 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 -0.000001 6 C 0.000003 -0.000001 0.000003 7 C -0.000188 -0.000123 -0.000206 8 O 0.003436 0.003502 0.002228 9 C -0.023822 -0.019715 -0.020604 10 C 0.358060 0.354751 0.356312 11 O 0.003909 0.001426 0.000737 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000001 -0.000001 -0.000014 17 H 0.000003 -0.000017 -0.000005 18 H 0.000015 -0.000048 -0.000004 19 H 0.522690 -0.022446 -0.022510 20 H -0.022446 0.526360 -0.024938 21 H -0.022510 -0.024938 0.531993 Mulliken atomic charges: 1 1 C 0.147689 2 C -0.172614 3 C -0.129217 4 C -0.126301 5 C -0.130927 6 C -0.177824 7 C -0.145908 8 O -0.448027 9 C 0.608212 10 C -0.522876 11 O -0.466985 12 H 0.128527 13 H 0.127190 14 H 0.127064 15 H 0.133268 16 H 0.164790 17 H 0.159789 18 H 0.185168 19 H 0.180840 20 H 0.181245 21 H 0.176897 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147689 2 C -0.044086 3 C -0.002026 4 C 0.000763 5 C 0.002341 6 C -0.013035 7 C 0.199048 8 O -0.448027 9 C 0.608212 10 C 0.016106 11 O -0.466985 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.060000 2 C -0.020052 3 C -0.021228 4 C -0.008926 5 C -0.011766 6 C -0.051808 7 C 0.609985 8 O -0.911455 9 C 1.105034 10 C -0.059551 11 O -0.688055 12 H 0.018464 13 H 0.008324 14 H 0.011401 15 H 0.013404 16 H 0.064008 17 H -0.035290 18 H -0.005614 19 H 0.009297 20 H 0.020873 21 H 0.012952 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.060000 2 C -0.001588 3 C -0.012904 4 C 0.002475 5 C 0.001638 6 C 0.012200 7 C 0.569081 8 O -0.911455 9 C 1.105034 10 C -0.016428 11 O -0.688055 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2048.3819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4609 Y= -1.3904 Z= 0.4748 Tot= 1.5399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4898 YY= -62.5379 ZZ= -63.2038 XY= 3.4785 XZ= -1.2108 YZ= 2.1363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9207 YY= -1.1274 ZZ= -1.7933 XY= 3.4785 XZ= -1.2108 YZ= 2.1363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2361 YYY= -2.6132 ZZZ= -3.8550 XYY= 8.4634 XXY= -6.5806 XXZ= 20.9356 XZZ= -13.3057 YZZ= -1.8645 YYZ= -0.7615 XYZ= -4.7081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1893.1851 YYYY= -410.9717 ZZZZ= -246.7587 XXXY= 21.6075 XXXZ= 13.4393 YYYX= 7.4688 YYYZ= 1.7666 ZZZX= 0.6913 ZZZY= -0.5242 XXYY= -404.9914 XXZZ= -382.0846 YYZZ= -115.4723 XXYZ= 7.8671 YYXZ= 1.5424 ZZXY= -0.3870 N-N= 5.750061301102D+02 E-N=-2.312556405487D+03 KE= 4.947633840583D+02 Exact polarizability: 117.197 0.320 100.311 13.121 -2.646 61.747 Approx polarizability: 158.073 -0.477 176.484 29.406 -10.785 93.848 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078067 0.000023813 0.000216665 2 6 -0.000031587 -0.000006115 0.000182386 3 6 -0.000112879 0.000097998 0.000136588 4 6 -0.000169121 -0.000040008 0.000122233 5 6 -0.000010259 0.000012718 0.000195445 6 6 -0.000092606 0.000033987 0.000154854 7 6 0.000188659 -0.000096695 -0.000935395 8 8 -0.000561344 0.000245638 0.001063115 9 6 0.000948252 0.000154952 -0.001477724 10 6 -0.000275078 -0.000090695 0.000261907 11 8 -0.000316504 -0.000304012 0.001109215 12 1 0.000038808 0.000014697 -0.000174810 13 1 0.000115787 -0.000089020 -0.000148767 14 1 0.000150258 0.000035199 -0.000137234 15 1 0.000042170 0.000005476 -0.000184036 16 1 0.000103348 -0.000029879 -0.000158181 17 1 -0.000045059 0.000167565 -0.000073617 18 1 0.000086966 -0.000179100 0.000011721 19 1 -0.000060591 0.000014624 -0.000113162 20 1 -0.000040433 0.000056729 -0.000127192 21 1 0.000119281 -0.000027871 0.000075989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477724 RMS 0.000349116 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. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 575.0061301102 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 185 RedAO= T NBF= 185 NBsUse= 185 1.00D-06 NBFU= 185 The nuclear repulsion energy is now 575.0061301102 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) = -499.442291088 A.U. after 10 cycles Convg = 0.3785D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10056494D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 93.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18732 -19.13356 -10.31476 -10.24581 -10.19738 Alpha occ. eigenvalues -- -10.19226 -10.19144 -10.19118 -10.19070 -10.18992 Alpha occ. eigenvalues -- -10.18824 -1.09513 -1.01016 -0.85546 -0.78204 Alpha occ. eigenvalues -- -0.74452 -0.74356 -0.68781 -0.60690 -0.59668 Alpha occ. eigenvalues -- -0.55679 -0.51448 -0.49588 -0.47937 -0.46886 Alpha occ. eigenvalues -- -0.45141 -0.44836 -0.42116 -0.42023 -0.40897 Alpha occ. eigenvalues -- -0.39587 -0.37622 -0.36542 -0.35089 -0.34983 Alpha occ. eigenvalues -- -0.33726 -0.29710 -0.27117 -0.25043 -0.24772 Alpha virt. eigenvalues -- -0.01032 -0.00098 0.01548 0.09546 0.11497 Alpha virt. eigenvalues -- 0.12383 0.13137 0.13797 0.16255 0.16488 Alpha virt. eigenvalues -- 0.16939 0.17909 0.18994 0.19342 0.19764 Alpha virt. eigenvalues -- 0.23899 0.24233 0.29356 0.30599 0.31750 Alpha virt. eigenvalues -- 0.32877 0.34252 0.36421 0.45977 0.49986 Alpha virt. eigenvalues -- 0.50805 0.52087 0.53956 0.54813 0.55085 Alpha virt. eigenvalues -- 0.55962 0.57426 0.59270 0.59537 0.60179 Alpha virt. eigenvalues -- 0.60498 0.61344 0.61986 0.62271 0.63766 Alpha virt. eigenvalues -- 0.65649 0.66392 0.69256 0.72595 0.76444 Alpha virt. eigenvalues -- 0.77897 0.79702 0.81363 0.82580 0.83596 Alpha virt. eigenvalues -- 0.84179 0.85623 0.86215 0.88689 0.89845 Alpha virt. eigenvalues -- 0.91895 0.92307 0.93702 0.94416 0.94719 Alpha virt. eigenvalues -- 0.97456 0.99088 1.00664 1.04740 1.07614 Alpha virt. eigenvalues -- 1.10628 1.11780 1.13963 1.16886 1.19012 Alpha virt. eigenvalues -- 1.20572 1.25702 1.32896 1.34810 1.39278 Alpha virt. eigenvalues -- 1.39726 1.42994 1.44635 1.46602 1.47948 Alpha virt. eigenvalues -- 1.49073 1.50500 1.51262 1.53559 1.60238 Alpha virt. eigenvalues -- 1.65785 1.71812 1.75996 1.77962 1.80095 Alpha virt. eigenvalues -- 1.80327 1.82136 1.82912 1.88490 1.89269 Alpha virt. eigenvalues -- 1.92128 1.93113 1.96614 1.98750 2.01762 Alpha virt. eigenvalues -- 2.03400 2.05939 2.06555 2.08949 2.13579 Alpha virt. eigenvalues -- 2.14412 2.16032 2.19069 2.20188 2.25082 Alpha virt. eigenvalues -- 2.26043 2.28852 2.30726 2.35337 2.36300 Alpha virt. eigenvalues -- 2.40707 2.46605 2.46821 2.57629 2.58059 Alpha virt. eigenvalues -- 2.63345 2.65509 2.69058 2.71966 2.73340 Alpha virt. eigenvalues -- 2.74228 2.76431 2.77934 2.87566 2.96729 Alpha virt. eigenvalues -- 3.00743 3.05246 3.11421 3.40818 3.96656 Alpha virt. eigenvalues -- 4.06742 4.09278 4.11881 4.14282 4.19641 Alpha virt. eigenvalues -- 4.33319 4.34668 4.41250 4.46982 4.71155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.689450 0.544041 -0.020047 -0.035122 -0.023631 0.542259 2 C 0.544041 4.962049 0.526247 -0.035244 -0.045432 -0.048218 3 C -0.020047 0.526247 4.863803 0.549494 -0.026715 -0.045506 4 C -0.035122 -0.035244 0.549494 4.850348 0.546209 -0.033843 5 C -0.023631 -0.045432 -0.026715 0.546209 4.881899 0.514779 6 C 0.542259 -0.048218 -0.045506 -0.033843 0.514779 4.978135 7 C 0.350839 -0.053146 0.006262 0.000331 0.006165 -0.050757 8 O -0.041829 0.000667 0.000004 0.000000 -0.000040 -0.003473 9 C -0.006211 -0.000159 -0.000007 -0.000003 0.000010 0.003569 10 C -0.000468 -0.000007 -0.000001 0.000000 0.000003 -0.000057 11 O -0.005080 -0.000023 -0.000001 0.000001 0.000172 -0.000743 12 H -0.044660 0.353897 -0.044592 0.004812 0.000334 0.006101 13 H 0.003837 -0.040009 0.358048 -0.042276 0.004579 0.000732 14 H 0.000643 0.004732 -0.042468 0.360044 -0.042857 0.004565 15 H 0.003784 0.000832 0.004557 -0.042990 0.357634 -0.039255 16 H -0.039747 0.005681 0.000303 0.004515 -0.042186 0.352469 17 H -0.036654 -0.007440 0.000116 0.000002 -0.000190 0.005248 18 H -0.028561 0.004630 -0.000191 0.000002 0.000053 -0.006841 19 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000003 20 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 21 H 0.000106 0.000003 0.000000 0.000000 -0.000001 0.000002 7 8 9 10 11 12 1 C 0.350839 -0.041829 -0.006211 -0.000468 -0.005080 -0.044660 2 C -0.053146 0.000667 -0.000159 -0.000007 -0.000023 0.353897 3 C 0.006262 0.000004 -0.000007 -0.000001 -0.000001 -0.044592 4 C 0.000331 0.000000 -0.000003 0.000000 0.000001 0.004812 5 C 0.006165 -0.000040 0.000010 0.000003 0.000172 0.000334 6 C -0.050757 -0.003473 0.003569 -0.000057 -0.000743 0.006101 7 C 5.012855 0.182094 -0.008449 0.006215 -0.000802 -0.009818 8 O 0.182094 8.302420 0.243031 -0.098763 -0.078174 0.000272 9 C -0.008449 0.243031 4.305031 0.365091 0.561068 0.000012 10 C 0.006215 -0.098763 0.365091 5.247081 -0.070760 0.000001 11 O -0.000802 -0.078174 0.561068 -0.070760 8.035722 0.000000 12 H -0.009818 0.000272 0.000012 0.000001 0.000000 0.605259 13 H -0.000171 0.000001 0.000000 0.000000 0.000000 -0.005564 14 H 0.000007 0.000000 0.000000 0.000000 0.000000 -0.000179 15 H -0.000175 0.000001 0.000002 0.000000 -0.000004 0.000017 16 H -0.009219 -0.000590 0.000365 0.000165 0.010185 -0.000167 17 H 0.363467 -0.037324 0.004761 -0.000206 0.000557 0.006045 18 H 0.345185 -0.033819 -0.007032 0.000778 0.016525 0.000109 19 H -0.000194 0.003442 -0.024615 0.359117 0.003534 0.000000 20 H -0.000133 0.003197 -0.020177 0.354127 0.001537 0.000000 21 H -0.000205 0.002056 -0.020449 0.359632 0.000717 0.000000 13 14 15 16 17 18 1 C 0.003837 0.000643 0.003784 -0.039747 -0.036654 -0.028561 2 C -0.040009 0.004732 0.000832 0.005681 -0.007440 0.004630 3 C 0.358048 -0.042468 0.004557 0.000303 0.000116 -0.000191 4 C -0.042276 0.360044 -0.042990 0.004515 0.000002 0.000002 5 C 0.004579 -0.042857 0.357634 -0.042186 -0.000190 0.000053 6 C 0.000732 0.004565 -0.039255 0.352469 0.005248 -0.006841 7 C -0.000171 0.000007 -0.000175 -0.009219 0.363467 0.345185 8 O 0.000001 0.000000 0.000001 -0.000590 -0.037324 -0.033819 9 C 0.000000 0.000000 0.000002 0.000365 0.004761 -0.007032 10 C 0.000000 0.000000 0.000000 0.000165 -0.000206 0.000778 11 O 0.000000 0.000000 -0.000004 0.010185 0.000557 0.016525 12 H -0.005564 -0.000179 0.000017 -0.000167 0.006045 0.000109 13 H 0.591347 -0.005479 -0.000182 0.000015 -0.000006 0.000003 14 H -0.005479 0.590848 -0.005517 -0.000158 0.000000 0.000000 15 H -0.000182 -0.005517 0.592575 -0.005196 0.000003 -0.000002 16 H 0.000015 -0.000158 -0.005196 0.561192 0.000047 0.004089 17 H -0.000006 0.000000 0.000003 0.000047 0.586282 -0.035205 18 H 0.000003 0.000000 -0.000002 0.004089 -0.035205 0.569974 19 H 0.000000 0.000000 0.000000 -0.000001 0.000003 0.000015 20 H 0.000000 0.000000 0.000000 -0.000001 -0.000017 -0.000051 21 H 0.000000 0.000000 0.000000 -0.000014 -0.000006 -0.000004 19 20 21 1 C 0.000010 0.000004 0.000106 2 C 0.000000 0.000001 0.000003 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 -0.000001 6 C 0.000003 -0.000001 0.000002 7 C -0.000194 -0.000133 -0.000205 8 O 0.003442 0.003197 0.002056 9 C -0.024615 -0.020177 -0.020449 10 C 0.359117 0.354127 0.359632 11 O 0.003534 0.001537 0.000717 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000001 -0.000001 -0.000014 17 H 0.000003 -0.000017 -0.000006 18 H 0.000015 -0.000051 -0.000004 19 H 0.520264 -0.023046 -0.021127 20 H -0.023046 0.529276 -0.023718 21 H -0.021127 -0.023718 0.509351 Mulliken atomic charges: 1 1 C 0.147036 2 C -0.173102 3 C -0.129306 4 C -0.126281 5 C -0.130786 6 C -0.179167 7 C -0.140353 8 O -0.443173 9 C 0.604162 10 C -0.521948 11 O -0.474433 12 H 0.128120 13 H 0.135126 14 H 0.135820 15 H 0.133915 16 H 0.158254 17 H 0.150518 18 H 0.170341 19 H 0.182595 20 H 0.179002 21 H 0.193657 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147036 2 C -0.044981 3 C 0.005820 4 C 0.009539 5 C 0.003130 6 C -0.020912 7 C 0.180506 8 O -0.443173 9 C 0.604162 10 C 0.033306 11 O -0.474433 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.065772 2 C -0.019077 3 C -0.020942 4 C -0.007454 5 C -0.012680 6 C -0.052415 7 C 0.614358 8 O -0.907950 9 C 1.107929 10 C -0.064708 11 O -0.697437 12 H 0.017987 13 H 0.014910 14 H 0.018733 15 H 0.013978 16 H 0.059690 17 H -0.043464 18 H -0.016350 19 H 0.011863 20 H 0.021236 21 H 0.027565 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065772 2 C -0.001090 3 C -0.006032 4 C 0.011279 5 C 0.001299 6 C 0.007275 7 C 0.554544 8 O -0.907950 9 C 1.107929 10 C -0.004044 11 O -0.697437 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2047.6593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5866 Y= -1.4156 Z= 1.0682 Tot= 1.8679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5058 YY= -62.6422 ZZ= -63.1117 XY= 3.4954 XZ= -1.3439 YZ= 2.0945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5807 YY= -1.5556 ZZ= -2.0251 XY= 3.4954 XZ= -1.3439 YZ= 2.0945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3101 YYY= -2.6117 ZZZ= -1.6260 XYY= 8.8906 XXY= -6.7508 XXZ= 24.6628 XZZ= -13.6141 YZZ= -1.8236 YYZ= 0.0907 XYZ= -4.7040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1875.5083 YYYY= -411.6503 ZZZZ= -245.8579 XXXY= 21.5617 XXXZ= 12.6194 YYYX= 7.2765 YYYZ= 1.4939 ZZZX= -1.6580 ZZZY= -0.9213 XXYY= -403.6351 XXZZ= -377.1016 YYZZ= -115.7614 XXYZ= 8.0803 YYXZ= 1.9353 ZZXY= -0.3561 N-N= 5.750061301102D+02 E-N=-2.312611313216D+03 KE= 4.947643917394D+02 Exact polarizability: 117.272 0.362 100.337 13.043 -2.597 61.791 Approx polarizability: 158.263 -0.402 176.436 29.294 -10.670 93.922 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075233 -0.000020412 -0.000224206 2 6 0.000031284 0.000001546 -0.000187250 3 6 0.000108780 -0.000104111 -0.000134845 4 6 0.000167556 0.000038869 -0.000114520 5 6 0.000012570 -0.000014124 -0.000190515 6 6 0.000094226 -0.000032486 -0.000157472 7 6 -0.000180201 0.000096573 0.000938890 8 8 0.000559906 -0.000245071 -0.001063007 9 6 -0.000950651 -0.000156587 0.001481825 10 6 0.000265599 0.000094962 -0.000272599 11 8 0.000318885 0.000314316 -0.001111354 12 1 -0.000041079 -0.000017115 0.000165735 13 1 -0.000113807 0.000079761 0.000148087 14 1 -0.000144859 -0.000039610 0.000145592 15 1 -0.000039418 -0.000006104 0.000191582 16 1 -0.000104100 0.000036139 0.000159242 17 1 0.000042969 -0.000169710 0.000057660 18 1 -0.000092878 0.000192829 -0.000033223 19 1 0.000058525 -0.000012611 0.000119243 20 1 0.000042745 -0.000060117 0.000127264 21 1 -0.000111284 0.000023064 -0.000046130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481825 RMS 0.000349905 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1699828857D-03 Isotropic polarizability= 93.11 Bohr**3. 1 2 3 1 0.117244D+03 2 0.341767D+00 0.100325D+03 3 0.130817D+02 -0.262122D+01 0.617669D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.4341832190D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 2.2080764770D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1130088921D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.409445D+02 K= 2 block: 1 2 1 0.471930D+01 2 -0.155338D+02 -0.259407D+02 K= 3 block: 1 2 3 1 -0.197990D+02 2 -0.109955D+02 -0.708261D+01 3 0.207645D+02 -0.131023D+02 -0.117202D+02 Full mass-weighted force constant matrix: Low frequencies --- -9.3456 -4.8252 -0.0012 -0.0007 0.0007 5.1471 Low frequencies --- 27.5984 53.5133 68.6467 Diagonal vibrational polarizability: 36.5884211 10.2625270 29.6336081 Diagonal vibrational hyperpolarizability: -165.1222618 -10.0886671 -242.3817316 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 -- 27.4056 53.5106 68.6274 Red. masses -- 4.4123 1.4724 4.3402 Frc consts -- 0.0020 0.0025 0.0120 IR Inten -- 0.3604 2.5072 1.1869 Raman Activ -- 6.8512 2.4353 2.6719 Depolar (P) -- 0.7421 0.7340 0.7040 Depolar (U) -- 0.8519 0.8466 0.8263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.07 0.00 0.00 -0.03 0.04 0.07 0.04 2 6 -0.13 0.03 0.14 -0.02 0.00 -0.02 -0.03 0.02 0.07 3 6 -0.15 0.02 0.19 -0.03 -0.01 0.02 0.01 -0.06 0.03 4 6 -0.06 0.00 0.05 -0.04 -0.01 0.05 0.13 -0.08 -0.05 5 6 0.05 0.01 -0.16 -0.03 0.00 0.04 0.20 -0.02 -0.07 6 6 0.07 0.02 -0.21 -0.01 0.00 0.00 0.15 0.05 -0.02 7 6 -0.01 0.05 -0.11 0.00 0.01 -0.05 0.01 0.15 0.04 8 8 -0.01 -0.05 -0.12 0.01 0.00 -0.04 0.04 0.08 0.06 9 6 0.06 -0.03 0.05 0.01 -0.01 -0.02 -0.13 -0.03 -0.01 10 6 0.07 -0.12 0.05 0.12 0.04 0.09 -0.12 -0.13 -0.02 11 8 0.10 0.05 0.18 -0.03 -0.02 -0.05 -0.26 -0.04 -0.05 12 1 -0.20 0.04 0.25 -0.01 0.00 -0.04 -0.12 0.04 0.12 13 1 -0.24 0.02 0.35 -0.04 -0.01 0.03 -0.04 -0.10 0.06 14 1 -0.07 -0.01 0.09 -0.05 -0.01 0.09 0.17 -0.14 -0.09 15 1 0.12 -0.01 -0.27 -0.03 0.00 0.06 0.29 -0.04 -0.13 16 1 0.15 0.02 -0.35 0.00 0.01 -0.01 0.20 0.10 -0.05 17 1 0.01 0.08 -0.19 0.00 0.02 -0.06 -0.01 0.18 -0.06 18 1 -0.01 0.11 -0.06 0.00 0.02 -0.03 0.00 0.22 0.10 19 1 0.10 -0.10 0.16 -0.16 -0.17 -0.19 -0.33 -0.29 -0.16 20 1 0.04 -0.08 -0.04 0.43 -0.23 0.46 0.12 -0.30 0.08 21 1 0.09 -0.25 0.02 0.21 0.58 0.11 -0.13 0.13 0.01 4 5 6 A A A Frequencies -- 80.5189 170.4770 233.1676 Red. masses -- 2.0860 4.8555 5.5062 Frc consts -- 0.0080 0.0831 0.1764 IR Inten -- 1.4523 1.4130 5.5244 Raman Activ -- 1.9117 3.4530 0.4327 Depolar (P) -- 0.7450 0.7488 0.3707 Depolar (U) -- 0.8538 0.8564 0.5409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 -0.08 0.05 0.21 -0.08 0.21 -0.03 2 6 0.01 0.00 0.02 -0.06 0.04 0.18 -0.17 0.12 -0.07 3 6 0.03 0.02 -0.03 0.04 0.01 -0.03 -0.13 -0.05 -0.05 4 6 0.03 0.02 -0.07 0.13 0.00 -0.17 0.00 -0.08 0.00 5 6 0.00 0.01 -0.04 0.06 0.01 -0.01 0.08 0.03 0.04 6 6 -0.02 -0.01 0.02 -0.04 0.04 0.20 0.02 0.19 0.02 7 6 0.00 -0.03 0.04 0.02 0.02 -0.01 -0.04 0.06 0.03 8 8 -0.05 -0.03 -0.01 -0.17 -0.12 -0.23 0.06 -0.15 0.14 9 6 0.00 0.00 0.01 -0.04 -0.04 -0.08 0.07 -0.14 0.04 10 6 -0.12 -0.02 -0.11 0.12 0.04 0.07 -0.04 0.10 -0.03 11 8 0.14 0.06 0.12 0.00 -0.03 -0.05 0.19 -0.23 -0.08 12 1 0.02 0.00 0.04 -0.10 0.04 0.23 -0.28 0.14 -0.12 13 1 0.05 0.02 -0.06 0.07 -0.01 -0.11 -0.21 -0.14 -0.08 14 1 0.05 0.03 -0.12 0.23 -0.03 -0.39 0.03 -0.19 0.01 15 1 0.00 0.01 -0.06 0.10 0.01 -0.08 0.20 0.01 0.09 16 1 -0.04 -0.02 0.04 -0.06 0.06 0.25 0.10 0.28 0.06 17 1 0.02 -0.03 0.05 0.14 0.06 -0.08 0.11 0.09 -0.01 18 1 0.02 -0.04 0.01 0.14 0.06 -0.03 -0.24 0.03 0.09 19 1 -0.41 -0.23 -0.47 0.24 0.12 0.24 0.07 0.20 -0.21 20 1 0.23 -0.28 0.11 -0.04 0.12 0.14 -0.16 0.16 0.02 21 1 -0.23 0.48 0.02 0.29 -0.08 -0.03 -0.17 0.15 0.04 7 8 9 A A A Frequencies -- 299.5912 358.8903 417.2380 Red. masses -- 4.5733 2.1085 2.9778 Frc consts -- 0.2418 0.1600 0.3054 IR Inten -- 2.8646 3.5433 0.0795 Raman Activ -- 1.8518 0.6441 0.0415 Depolar (P) -- 0.2660 0.7455 0.5991 Depolar (U) -- 0.4202 0.8542 0.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.03 0.09 0.00 0.00 0.00 0.00 2 6 0.15 0.03 -0.12 -0.03 0.07 -0.05 -0.09 0.01 0.19 3 6 0.10 0.04 0.00 -0.02 -0.02 -0.03 0.09 -0.01 -0.19 4 6 0.04 0.04 0.18 0.01 -0.03 0.05 0.00 0.00 0.00 5 6 0.11 0.01 -0.01 0.06 0.00 0.01 -0.09 0.01 0.19 6 6 0.15 -0.01 -0.12 0.03 0.08 -0.03 0.09 -0.01 -0.20 7 6 -0.03 -0.01 0.01 0.01 -0.17 0.09 0.00 0.00 0.00 8 8 -0.21 -0.14 -0.11 -0.07 0.02 -0.01 0.00 0.00 0.00 9 6 -0.13 -0.08 0.01 -0.02 0.06 -0.04 0.00 0.00 0.00 10 6 -0.12 0.16 0.09 0.05 -0.09 0.00 0.00 0.00 0.00 11 8 -0.05 -0.05 0.08 0.00 0.06 -0.02 0.00 0.00 0.00 12 1 0.22 0.01 -0.19 -0.07 0.08 -0.10 -0.20 0.03 0.41 13 1 0.09 0.03 0.00 -0.06 -0.07 -0.05 0.19 -0.03 -0.41 14 1 -0.05 0.06 0.37 0.00 -0.07 0.10 0.00 0.00 0.00 15 1 0.09 0.02 -0.02 0.11 -0.01 0.03 -0.18 0.03 0.40 16 1 0.21 0.02 -0.19 0.08 0.13 -0.03 0.20 -0.02 -0.42 17 1 0.02 0.00 -0.02 0.17 -0.30 0.49 -0.01 0.00 0.00 18 1 0.00 0.00 0.01 0.00 -0.53 -0.20 0.01 0.01 0.00 19 1 0.06 0.30 0.00 -0.05 -0.17 0.15 -0.01 -0.01 0.00 20 1 -0.32 0.25 0.25 0.15 -0.14 -0.04 0.00 -0.01 0.00 21 1 -0.10 0.20 0.08 0.15 -0.13 -0.05 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 438.2326 504.8814 584.6335 Red. masses -- 3.0717 3.9608 3.2678 Frc consts -- 0.3476 0.5949 0.6581 IR Inten -- 4.1342 12.8869 2.1753 Raman Activ -- 0.6102 2.3068 0.9796 Depolar (P) -- 0.1272 0.4514 0.7247 Depolar (U) -- 0.2257 0.6220 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.15 0.00 0.06 0.24 -0.14 -0.03 0.06 2 6 -0.03 0.04 0.04 -0.02 -0.07 -0.01 -0.03 0.07 0.02 3 6 -0.03 -0.01 0.07 0.00 -0.09 -0.11 0.03 0.06 -0.06 4 6 0.07 -0.02 -0.11 -0.21 -0.05 0.07 0.07 0.04 0.12 5 6 -0.02 0.00 0.08 -0.04 0.03 -0.13 0.07 -0.05 -0.04 6 6 -0.02 0.04 0.04 -0.05 0.06 -0.04 0.00 -0.06 0.05 7 6 0.10 -0.14 -0.12 0.20 0.02 0.07 -0.09 -0.06 -0.11 8 8 0.10 0.00 -0.06 0.11 -0.01 -0.06 0.01 -0.03 -0.05 9 6 0.02 -0.05 0.04 0.05 -0.06 -0.01 0.21 0.08 0.18 10 6 -0.07 0.11 0.00 0.02 0.06 -0.04 0.04 0.02 -0.02 11 8 -0.13 0.01 0.12 -0.10 0.02 0.09 -0.10 -0.02 -0.04 12 1 -0.11 0.05 0.15 -0.05 -0.05 -0.24 0.11 0.04 -0.06 13 1 -0.10 -0.02 0.16 0.14 -0.04 -0.28 0.04 -0.02 -0.24 14 1 0.12 -0.04 -0.22 -0.24 -0.05 0.14 0.07 0.04 0.12 15 1 -0.05 0.00 0.20 0.15 -0.01 -0.27 0.06 -0.05 -0.24 16 1 -0.06 0.06 0.16 -0.04 -0.03 -0.24 0.13 0.02 -0.05 17 1 0.16 -0.23 0.15 0.32 0.02 0.11 -0.07 -0.06 -0.10 18 1 0.04 -0.37 -0.28 0.29 -0.02 -0.01 -0.09 -0.06 -0.11 19 1 0.08 0.24 -0.22 0.14 0.17 -0.21 -0.08 -0.05 -0.31 20 1 -0.22 0.19 0.08 -0.12 0.13 0.03 0.18 0.01 -0.43 21 1 -0.21 0.19 0.09 -0.07 0.12 0.01 -0.46 -0.05 0.22 13 14 15 A A A Frequencies -- 616.6591 635.8705 654.8245 Red. masses -- 3.8474 6.2970 4.1478 Frc consts -- 0.8620 1.5001 1.0479 IR Inten -- 13.4654 0.3755 6.9391 Raman Activ -- 1.8967 4.7226 4.7774 Depolar (P) -- 0.4230 0.7457 0.4311 Depolar (U) -- 0.5945 0.8543 0.6024 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.03 -0.01 -0.05 0.12 -0.02 0.05 0.02 -0.02 2 6 0.06 -0.07 -0.02 0.15 0.27 0.06 0.05 -0.01 -0.07 3 6 0.00 -0.08 0.06 0.29 -0.14 0.13 -0.01 -0.03 0.08 4 6 -0.08 -0.05 -0.11 0.04 -0.13 0.04 0.01 -0.03 -0.11 5 6 -0.06 0.06 0.02 -0.15 -0.32 -0.06 -0.04 0.02 0.06 6 6 0.00 0.07 -0.05 -0.26 0.11 -0.12 0.02 0.04 -0.08 7 6 0.12 0.06 0.04 -0.02 0.04 -0.03 -0.05 0.02 0.18 8 8 -0.12 0.02 -0.11 0.01 0.02 0.00 -0.10 -0.18 0.05 9 6 0.10 0.12 0.20 -0.02 0.00 -0.01 0.12 0.02 0.02 10 6 -0.10 -0.02 0.15 -0.01 0.00 0.01 0.20 0.05 -0.20 11 8 0.04 -0.08 -0.13 0.02 -0.01 -0.01 -0.16 0.08 0.05 12 1 -0.07 -0.05 0.00 0.03 0.30 -0.02 -0.05 0.01 0.03 13 1 0.01 0.02 0.21 0.19 -0.27 0.07 -0.09 0.00 0.29 14 1 -0.08 -0.03 -0.11 -0.06 0.28 -0.04 -0.02 -0.01 -0.06 15 1 -0.01 0.05 0.18 -0.01 -0.35 -0.02 -0.08 0.03 0.29 16 1 -0.10 -0.01 -0.02 -0.16 0.23 -0.09 -0.05 0.03 0.02 17 1 0.13 0.02 0.14 -0.02 0.06 -0.09 -0.03 0.13 -0.11 18 1 0.20 -0.03 -0.06 -0.04 0.10 0.03 -0.13 0.20 0.36 19 1 -0.30 -0.17 0.04 -0.01 0.00 0.03 0.16 0.02 -0.30 20 1 0.11 -0.08 -0.27 -0.02 -0.01 0.03 0.27 0.03 -0.36 21 1 -0.47 -0.15 0.33 0.02 0.00 0.00 0.04 -0.01 -0.12 16 17 18 A A A Frequencies -- 714.8237 771.4156 838.2283 Red. masses -- 1.8108 2.0602 3.7895 Frc consts -- 0.5452 0.7223 1.5688 IR Inten -- 29.3909 31.8677 9.1502 Raman Activ -- 0.5820 5.7133 7.3989 Depolar (P) -- 0.7479 0.1779 0.2169 Depolar (U) -- 0.8558 0.3020 0.3565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.10 0.10 0.00 -0.13 0.08 -0.01 -0.15 2 6 0.02 0.01 -0.07 0.00 -0.04 0.10 -0.09 0.10 -0.02 3 6 -0.07 0.03 0.12 0.05 -0.06 0.03 -0.14 0.12 -0.07 4 6 0.05 0.00 -0.05 -0.10 -0.01 0.07 0.06 0.04 0.11 5 6 -0.06 -0.01 0.13 0.02 0.08 0.00 -0.05 -0.18 -0.01 6 6 0.03 -0.02 -0.07 -0.03 0.08 0.07 -0.03 -0.13 0.03 7 6 0.00 0.00 -0.01 -0.03 -0.03 -0.04 0.21 0.08 0.18 8 8 0.02 0.02 0.00 -0.04 -0.06 0.05 -0.03 -0.06 -0.02 9 6 -0.01 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.03 0.00 10 6 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.02 0.01 0.02 11 8 0.01 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.03 -0.02 12 1 0.23 -0.02 -0.47 0.06 -0.05 -0.13 -0.11 0.11 0.09 13 1 0.06 -0.02 -0.21 0.34 -0.01 -0.44 -0.16 -0.05 -0.37 14 1 0.26 -0.03 -0.50 0.15 -0.05 -0.46 0.24 0.01 -0.30 15 1 0.06 -0.03 -0.19 0.32 0.03 -0.41 -0.13 -0.16 -0.33 16 1 0.22 -0.03 -0.44 0.02 0.04 -0.10 -0.04 -0.10 0.13 17 1 0.02 -0.01 0.02 -0.09 -0.01 -0.10 0.26 0.12 0.09 18 1 0.03 -0.01 -0.02 -0.14 0.01 0.03 0.23 0.12 0.20 19 1 0.00 0.01 0.01 -0.04 -0.03 0.05 -0.07 -0.03 0.06 20 1 -0.03 0.00 0.03 0.06 -0.02 -0.04 0.03 -0.01 -0.03 21 1 0.00 0.01 0.00 0.04 -0.02 -0.03 -0.02 -0.03 0.02 19 20 21 A A A Frequencies -- 851.0150 865.3529 937.9690 Red. masses -- 3.4900 1.2471 1.4803 Frc consts -- 1.4892 0.5502 0.7673 IR Inten -- 6.3580 0.0730 9.8262 Raman Activ -- 14.4378 5.0960 1.4775 Depolar (P) -- 0.1454 0.7469 0.5808 Depolar (U) -- 0.2538 0.8551 0.7348 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 0.00 0.00 0.00 -0.04 0.00 0.06 2 6 0.01 -0.03 0.01 0.03 -0.01 -0.07 0.05 -0.01 -0.10 3 6 0.02 -0.01 0.02 0.03 -0.01 -0.06 0.00 -0.01 0.03 4 6 -0.02 0.01 0.04 -0.01 0.00 0.01 -0.04 0.00 0.09 5 6 -0.01 -0.01 0.00 -0.03 0.01 0.07 0.02 0.02 -0.02 6 6 0.01 -0.03 0.00 -0.03 0.00 0.06 0.03 0.01 -0.08 7 6 -0.13 0.12 0.13 -0.01 0.00 0.00 -0.03 -0.04 0.00 8 8 -0.05 0.21 -0.11 0.00 0.00 0.00 0.04 0.00 -0.02 9 6 0.01 -0.11 0.06 0.00 0.00 0.00 0.02 0.00 -0.02 10 6 0.12 -0.02 -0.11 0.00 0.00 0.00 -0.02 -0.01 0.03 11 8 0.01 -0.16 0.07 0.00 0.00 0.00 0.00 0.02 -0.01 12 1 0.00 -0.03 0.07 -0.22 0.03 0.47 -0.25 0.03 0.53 13 1 0.12 0.01 -0.15 -0.19 0.03 0.43 0.07 -0.02 -0.13 14 1 0.09 0.03 -0.23 0.02 0.00 -0.06 0.24 -0.05 -0.51 15 1 0.02 -0.01 -0.11 0.22 -0.03 -0.48 -0.03 0.03 0.14 16 1 -0.07 -0.04 0.12 0.20 -0.02 -0.41 -0.21 0.03 0.42 17 1 -0.12 -0.03 0.56 0.00 0.00 0.00 -0.04 0.00 -0.10 18 1 -0.03 -0.23 -0.20 0.00 0.00 0.00 0.01 0.05 0.05 19 1 0.31 0.13 -0.36 0.01 0.00 -0.01 0.00 0.01 -0.01 20 1 -0.04 0.07 -0.03 -0.01 0.00 0.00 -0.06 0.01 0.05 21 1 0.01 0.09 -0.03 0.00 0.00 0.00 -0.05 0.01 0.05 22 23 24 A A A Frequencies -- 974.0990 976.4044 1001.2063 Red. masses -- 1.3508 2.6459 1.2746 Frc consts -- 0.7552 1.4862 0.7528 IR Inten -- 0.5551 17.8054 0.1686 Raman Activ -- 0.2159 5.2462 1.1246 Depolar (P) -- 0.4402 0.5383 0.3094 Depolar (U) -- 0.6113 0.6999 0.4726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 -0.03 -0.06 0.00 0.00 0.01 2 6 -0.03 0.00 0.07 -0.02 0.04 0.03 0.01 -0.02 -0.02 3 6 0.04 -0.01 -0.09 -0.01 0.00 0.01 -0.03 0.00 0.05 4 6 -0.01 0.00 0.03 0.01 -0.02 -0.04 0.05 0.00 -0.07 5 6 -0.03 0.01 0.06 0.01 0.03 0.02 -0.04 0.01 0.08 6 6 0.04 0.00 -0.09 -0.02 0.03 0.02 0.01 0.01 -0.06 7 6 0.00 -0.01 0.00 -0.12 -0.09 0.20 0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.09 0.01 -0.12 -0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.08 0.00 -0.08 -0.01 0.00 0.01 10 6 0.00 0.00 0.00 -0.04 -0.10 0.10 0.00 0.01 -0.01 11 8 0.00 0.00 0.00 0.01 0.07 -0.04 0.00 -0.01 0.00 12 1 0.19 -0.03 -0.40 0.06 0.03 -0.14 -0.10 0.00 0.20 13 1 -0.25 0.02 0.50 0.01 -0.03 -0.09 0.17 -0.02 -0.37 14 1 0.10 -0.03 -0.19 -0.09 -0.05 0.21 -0.20 0.03 0.47 15 1 0.16 -0.02 -0.32 0.12 0.02 -0.07 0.25 -0.03 -0.51 16 1 -0.24 0.02 0.47 0.05 0.04 -0.11 -0.20 0.02 0.36 17 1 -0.02 0.00 -0.02 -0.24 0.03 -0.21 0.00 0.00 -0.01 18 1 0.01 0.02 0.02 -0.01 0.20 0.38 0.02 0.00 -0.02 19 1 0.01 0.00 -0.01 0.19 0.11 -0.23 -0.02 -0.01 0.02 20 1 -0.01 0.00 0.01 -0.37 0.08 0.24 0.03 -0.01 -0.02 21 1 -0.01 0.00 0.01 -0.27 0.12 0.25 0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 1018.4933 1021.6663 1052.0104 Red. masses -- 3.7692 2.8204 2.2921 Frc consts -- 2.3036 1.7345 1.4946 IR Inten -- 7.9099 3.1287 116.6003 Raman Activ -- 14.1262 11.1049 8.4187 Depolar (P) -- 0.1361 0.0935 0.4831 Depolar (U) -- 0.2396 0.1710 0.6515 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.02 0.01 -0.06 0.01 0.01 0.01 0.02 2 6 -0.04 -0.19 -0.01 0.03 0.22 0.00 0.02 0.00 0.00 3 6 -0.06 0.05 -0.04 -0.03 0.01 -0.01 -0.03 0.05 -0.01 4 6 0.21 0.04 0.11 -0.12 -0.09 -0.05 -0.04 -0.02 -0.02 5 6 0.02 -0.02 -0.01 0.02 0.05 0.01 0.00 -0.06 0.01 6 6 -0.20 0.22 -0.09 0.06 -0.05 0.03 0.02 0.01 0.00 7 6 0.08 -0.12 0.00 0.08 -0.16 -0.01 0.09 0.01 -0.11 8 8 -0.06 0.09 0.01 -0.05 0.11 0.00 -0.14 0.03 0.12 9 6 -0.03 -0.02 0.04 -0.06 -0.01 0.06 0.04 -0.01 -0.03 10 6 0.03 0.01 -0.03 0.04 0.04 -0.05 0.06 -0.15 0.03 11 8 0.01 -0.06 0.02 0.01 -0.08 0.04 0.01 0.05 -0.04 12 1 0.02 -0.20 0.00 0.05 0.23 0.02 0.08 -0.01 0.08 13 1 -0.13 -0.02 -0.02 -0.12 -0.09 -0.07 0.03 0.11 0.00 14 1 0.28 -0.09 0.07 -0.09 -0.23 -0.01 -0.05 -0.02 -0.02 15 1 0.08 -0.02 0.16 0.12 0.03 0.05 0.08 -0.08 0.04 16 1 -0.16 0.21 -0.23 0.04 -0.08 0.03 0.06 0.06 0.04 17 1 -0.33 -0.04 -0.34 -0.36 -0.05 -0.41 -0.02 -0.03 0.01 18 1 0.27 0.28 0.24 0.34 0.34 0.28 0.00 0.02 -0.06 19 1 0.03 0.00 -0.04 -0.03 -0.02 0.02 0.43 0.17 -0.50 20 1 0.06 0.00 -0.07 0.15 -0.02 -0.13 -0.41 0.11 0.20 21 1 0.04 -0.01 -0.04 0.09 -0.04 -0.09 -0.25 0.19 0.23 28 29 30 A A A Frequencies -- 1059.6479 1076.0906 1122.5504 Red. masses -- 2.2192 1.7496 1.5189 Frc consts -- 1.4681 1.1937 1.1277 IR Inten -- 5.4536 7.5838 2.1952 Raman Activ -- 14.5135 0.8494 0.9144 Depolar (P) -- 0.0919 0.7454 0.7242 Depolar (U) -- 0.1683 0.8541 0.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.01 2 6 0.06 -0.05 0.03 0.00 0.01 0.00 0.08 0.06 0.03 3 6 -0.07 0.16 -0.04 0.00 0.00 0.00 -0.06 0.03 -0.03 4 6 -0.12 -0.04 -0.05 0.00 0.00 0.00 0.02 -0.07 0.01 5 6 0.03 -0.18 0.03 0.00 0.00 0.00 0.03 0.06 0.01 6 6 0.03 0.08 0.00 0.00 0.00 0.00 -0.10 -0.01 -0.04 7 6 -0.05 -0.01 0.02 0.00 0.00 0.00 -0.02 0.07 -0.01 8 8 0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.01 -0.03 0.01 9 6 -0.01 0.00 0.01 0.13 0.07 0.13 0.01 0.00 -0.01 10 6 -0.02 0.04 -0.01 -0.11 -0.06 -0.11 0.00 0.00 0.01 11 8 0.00 -0.01 0.01 -0.02 -0.01 -0.03 0.00 0.02 0.00 12 1 0.34 -0.12 0.17 0.01 0.01 0.00 0.45 -0.02 0.22 13 1 0.17 0.46 0.05 -0.01 -0.01 -0.01 -0.20 -0.13 -0.09 14 1 -0.13 -0.04 -0.06 0.00 -0.02 0.00 0.13 -0.49 0.09 15 1 0.37 -0.27 0.18 0.01 0.00 0.00 0.22 0.03 0.11 16 1 0.21 0.32 0.11 -0.01 -0.01 0.00 -0.34 -0.31 -0.17 17 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.08 0.02 0.16 18 1 -0.05 -0.02 0.00 0.02 0.01 0.00 -0.08 -0.11 -0.13 19 1 -0.11 -0.04 0.13 0.17 0.14 0.26 -0.02 -0.01 0.01 20 1 0.10 -0.03 -0.04 -0.25 -0.09 0.56 0.00 0.00 0.00 21 1 0.07 -0.05 -0.06 0.50 0.20 -0.38 -0.02 -0.01 0.02 31 32 33 A A A Frequencies -- 1193.7125 1215.3442 1238.5062 Red. masses -- 1.1020 1.1419 2.9724 Frc consts -- 0.9252 0.9937 2.6863 IR Inten -- 0.0179 1.7207 10.8756 Raman Activ -- 5.3405 7.4958 18.1746 Depolar (P) -- 0.7474 0.7300 0.1558 Depolar (U) -- 0.8554 0.8440 0.2696 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 0.30 0.12 0.15 2 6 0.01 -0.01 0.00 0.05 -0.01 0.02 0.05 0.02 0.02 3 6 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 -0.09 0.04 -0.05 4 6 -0.02 0.06 -0.01 -0.01 0.00 0.00 0.02 0.01 0.01 5 6 0.04 -0.01 0.02 -0.05 0.01 -0.02 -0.05 -0.09 -0.02 6 6 0.00 -0.01 0.00 0.04 0.04 0.01 0.05 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.05 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 -0.04 0.07 0.44 -0.10 0.22 -0.38 0.13 -0.19 13 1 -0.31 -0.38 -0.12 -0.29 -0.35 -0.12 -0.25 -0.14 -0.11 14 1 -0.18 0.65 -0.13 0.00 -0.02 0.00 0.01 -0.01 0.01 15 1 0.41 -0.09 0.20 -0.45 0.10 -0.22 -0.31 -0.04 -0.14 16 1 -0.09 -0.11 -0.04 0.30 0.38 0.14 -0.23 -0.35 -0.09 17 1 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.29 -0.07 -0.07 18 1 0.00 0.00 0.01 -0.01 0.01 0.01 -0.35 -0.11 -0.03 19 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1267.5888 1299.8750 1364.0527 Red. masses -- 2.5594 1.5445 3.9556 Frc consts -- 2.4229 1.5376 4.3363 IR Inten -- 315.1006 88.2670 1.6758 Raman Activ -- 5.7658 7.1555 2.3812 Depolar (P) -- 0.4702 0.7051 0.6176 Depolar (U) -- 0.6396 0.8271 0.7636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.04 0.09 -0.02 -0.04 0.17 -0.03 2 6 -0.02 0.02 -0.01 0.02 -0.02 0.01 0.21 -0.03 0.10 3 6 0.02 0.01 0.01 -0.02 -0.04 -0.01 -0.12 -0.14 -0.05 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.06 0.22 -0.04 5 6 -0.01 0.01 0.00 0.04 -0.01 0.02 0.17 -0.04 0.08 6 6 0.01 0.02 0.00 -0.01 -0.04 0.00 -0.15 -0.16 -0.06 7 6 0.03 0.05 -0.02 0.05 -0.06 0.00 -0.01 -0.01 0.00 8 8 -0.07 0.03 0.04 -0.05 0.09 -0.01 0.01 -0.02 0.01 9 6 0.25 -0.16 -0.16 0.07 -0.05 -0.04 0.00 0.00 0.00 10 6 -0.06 0.07 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 11 8 -0.04 0.02 0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 12 1 -0.08 0.03 -0.04 0.16 -0.06 0.08 -0.34 0.09 -0.17 13 1 0.00 -0.01 0.00 0.10 0.09 0.04 0.03 0.04 0.01 14 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.09 -0.32 0.06 15 1 0.06 -0.01 0.03 -0.09 0.02 -0.04 -0.05 0.01 -0.03 16 1 0.05 0.06 0.00 -0.09 -0.15 -0.04 0.23 0.32 0.10 17 1 -0.59 -0.11 0.34 0.46 0.06 -0.24 -0.33 -0.04 0.04 18 1 0.14 0.05 -0.06 -0.65 0.02 0.37 0.40 0.07 -0.11 19 1 -0.32 -0.16 0.36 -0.09 -0.04 0.10 0.00 -0.01 0.01 20 1 0.08 -0.06 0.15 0.04 -0.02 0.04 -0.01 0.01 0.01 21 1 -0.10 -0.20 0.02 -0.02 -0.06 -0.01 -0.01 0.00 0.01 37 38 39 A A A Frequencies -- 1374.9320 1412.0444 1430.0256 Red. masses -- 1.2704 1.2447 1.4446 Frc consts -- 1.4149 1.4623 1.7406 IR Inten -- 3.1651 11.3571 47.5149 Raman Activ -- 0.8307 11.1009 3.9762 Depolar (P) -- 0.7079 0.6338 0.3786 Depolar (U) -- 0.8290 0.7759 0.5492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.01 2 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 -0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 6 6 0.03 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.09 -0.02 0.01 -0.08 -0.02 0.00 8 8 0.01 -0.02 0.01 -0.02 0.02 0.03 -0.03 0.03 0.03 9 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.08 -0.04 -0.05 10 6 0.00 0.00 0.00 0.05 0.02 -0.07 -0.09 -0.01 0.10 11 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 12 1 0.40 -0.10 0.19 -0.03 0.00 -0.03 -0.03 0.00 -0.03 13 1 0.24 0.26 0.10 -0.03 -0.03 -0.01 -0.03 -0.03 -0.01 14 1 -0.07 0.26 -0.05 0.00 -0.02 0.00 0.00 -0.02 0.00 15 1 -0.33 0.06 -0.16 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 -0.28 -0.36 -0.12 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 17 1 -0.26 -0.03 0.00 0.50 0.11 -0.24 0.41 0.08 -0.16 18 1 0.34 0.07 -0.08 0.45 0.03 -0.19 0.39 0.05 -0.14 19 1 0.00 0.00 0.00 -0.15 -0.16 0.28 0.14 0.19 -0.31 20 1 -0.01 0.00 0.00 -0.14 0.05 0.34 0.22 -0.10 -0.39 21 1 0.00 0.01 0.00 -0.35 -0.07 0.15 0.43 0.03 -0.19 40 41 42 A A A Frequencies -- 1500.5911 1504.2381 1505.4426 Red. masses -- 1.0530 2.1814 1.0477 Frc consts -- 1.3970 2.9081 1.3990 IR Inten -- 11.8629 7.2715 8.5863 Raman Activ -- 14.7522 0.5243 17.5688 Depolar (P) -- 0.7342 0.7055 0.7449 Depolar (U) -- 0.8467 0.8273 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.04 0.16 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 -0.08 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.12 0.03 0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.13 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.11 -0.05 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.09 -0.02 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 10 6 -0.02 0.05 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 11 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.18 -0.15 0.10 0.01 0.00 0.00 13 1 0.01 0.01 0.00 -0.17 -0.34 -0.06 0.00 -0.01 0.00 14 1 -0.01 0.02 0.00 0.16 -0.59 0.11 0.00 -0.01 0.00 15 1 -0.01 0.01 -0.01 0.31 -0.17 0.16 0.01 0.00 0.00 16 1 0.00 0.01 0.00 -0.07 -0.25 -0.02 0.00 0.00 0.00 17 1 -0.01 0.00 -0.01 -0.23 -0.01 -0.09 0.00 -0.01 0.02 18 1 -0.01 -0.01 -0.01 0.14 0.00 -0.02 0.01 0.02 0.01 19 1 0.13 0.17 -0.37 -0.01 -0.01 -0.04 0.47 0.35 0.42 20 1 0.29 -0.26 0.47 0.00 0.00 0.03 0.44 -0.30 -0.07 21 1 -0.09 -0.66 -0.05 0.01 -0.05 -0.01 -0.32 0.24 0.17 43 44 45 A A A Frequencies -- 1517.4969 1547.4513 1645.7808 Red. masses -- 1.1240 2.1986 5.5091 Frc consts -- 1.5251 3.1019 8.7917 IR Inten -- 11.9183 6.2219 0.7102 Raman Activ -- 13.9876 1.2124 7.4333 Depolar (P) -- 0.7467 0.5668 0.7395 Depolar (U) -- 0.8550 0.7235 0.8502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.12 -0.04 -0.06 -0.07 0.29 -0.05 2 6 0.01 0.00 0.00 0.08 -0.07 0.04 0.12 -0.15 0.07 3 6 0.00 0.01 0.00 0.07 0.13 0.03 0.02 0.23 -0.01 4 6 -0.01 -0.01 0.00 -0.09 -0.03 -0.04 0.09 -0.34 0.06 5 6 0.01 0.00 0.01 0.13 -0.07 0.06 -0.10 0.17 -0.06 6 6 0.00 0.01 0.00 0.03 0.11 0.01 -0.05 -0.21 -0.01 7 6 0.05 0.03 0.07 0.02 0.01 0.01 0.01 -0.03 0.00 8 8 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 -0.01 -0.39 0.02 -0.19 -0.25 -0.07 -0.12 13 1 -0.01 -0.01 -0.01 -0.32 -0.33 -0.13 -0.24 -0.05 -0.11 14 1 -0.02 0.03 -0.01 -0.11 -0.05 -0.05 -0.14 0.46 -0.10 15 1 -0.04 0.01 -0.02 -0.43 0.05 -0.20 0.17 0.13 0.07 16 1 0.00 0.01 0.00 -0.31 -0.29 -0.14 0.24 0.13 0.12 17 1 -0.24 0.24 -0.61 0.05 -0.02 0.10 -0.17 -0.03 -0.03 18 1 -0.10 -0.58 -0.37 0.03 0.08 0.07 0.14 0.08 0.03 19 1 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1666.0162 1822.9033 3072.0618 Red. masses -- 5.5241 10.5338 1.0372 Frc consts -- 9.0338 20.6236 5.7675 IR Inten -- 0.1572 187.8075 2.4545 Raman Activ -- 34.2036 2.1807 110.2706 Depolar (P) -- 0.5831 0.2578 0.0080 Depolar (U) -- 0.7367 0.4099 0.0159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.05 -0.09 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.28 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.21 -0.14 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.12 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.26 -0.01 -0.12 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.23 0.16 0.10 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.03 0.01 0.02 0.02 0.02 -0.03 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.11 0.61 -0.42 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.03 -0.04 0.05 -0.02 -0.02 0.04 11 8 0.00 0.00 0.00 -0.05 -0.39 0.26 0.00 0.00 0.00 12 1 -0.36 0.15 -0.18 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.13 0.29 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.13 0.07 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.27 -0.14 0.14 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.19 -0.36 -0.07 -0.05 -0.03 0.01 0.00 0.00 0.00 17 1 0.00 0.01 0.01 -0.08 -0.06 0.18 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.11 0.10 0.07 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.12 0.13 -0.20 0.25 -0.33 -0.01 20 1 0.00 0.00 0.00 -0.02 -0.06 0.19 0.31 0.49 0.11 21 1 0.00 0.00 0.00 -0.09 -0.13 0.06 -0.33 0.07 -0.60 49 50 51 A A A Frequencies -- 3099.9064 3135.4514 3155.7121 Red. masses -- 1.0579 1.1002 1.1095 Frc consts -- 5.9894 6.3724 6.5098 IR Inten -- 28.2049 6.4606 5.8287 Raman Activ -- 81.6293 61.1432 40.4440 Depolar (P) -- 0.0762 0.7058 0.7428 Depolar (U) -- 0.1417 0.8275 0.8524 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 -0.06 0.00 0.00 0.00 0.02 -0.09 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.06 0.04 0.06 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 17 1 -0.06 0.72 0.24 0.00 0.00 0.00 -0.04 0.60 0.21 18 1 0.20 -0.39 0.47 0.00 0.00 0.00 -0.25 0.45 -0.56 19 1 0.00 0.01 0.00 -0.05 0.08 0.01 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 -0.37 -0.62 -0.12 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.31 0.09 -0.59 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3176.7559 3183.1105 3185.3510 Red. masses -- 1.0863 1.1036 1.0876 Frc consts -- 6.4588 6.5880 6.5017 IR Inten -- 5.7775 7.8173 3.0092 Raman Activ -- 42.1146 72.0973 105.1106 Depolar (P) -- 0.5999 0.6656 0.6693 Depolar (U) -- 0.7500 0.7993 0.8019 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 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 3 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.05 -0.02 -0.02 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.08 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.76 0.03 0.00 0.00 0.00 0.10 0.46 0.02 13 1 0.33 -0.34 0.18 0.00 0.00 0.00 -0.09 0.09 -0.05 14 1 -0.27 -0.10 -0.12 0.00 0.00 0.00 0.54 0.19 0.24 15 1 0.04 0.18 0.01 0.00 0.00 0.00 -0.12 -0.57 -0.02 16 1 0.03 -0.03 0.01 0.00 0.00 0.00 -0.11 0.11 -0.06 17 1 0.00 0.05 0.02 0.00 0.00 0.00 0.00 0.03 0.01 18 1 -0.01 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.01 19 1 0.00 0.00 0.00 0.56 -0.71 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.18 -0.27 -0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.11 -0.01 0.21 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3196.0009 3206.8075 3216.8246 Red. masses -- 1.0918 1.0956 1.0950 Frc consts -- 6.5704 6.6384 6.6758 IR Inten -- 28.9647 25.1470 5.6622 Raman Activ -- 71.2644 149.9726 150.4654 Depolar (P) -- 0.7193 0.1232 0.1158 Depolar (U) -- 0.8368 0.2194 0.2075 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 -0.01 -0.03 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.02 -0.03 0.04 -0.02 -0.01 0.01 0.00 4 6 -0.02 0.00 -0.01 -0.05 -0.02 -0.02 -0.02 0.00 -0.01 5 6 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 6 6 -0.01 0.02 -0.01 -0.02 0.02 -0.01 0.05 -0.05 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 0.33 0.01 -0.05 -0.21 -0.01 -0.01 -0.05 0.00 13 1 -0.39 0.39 -0.21 0.39 -0.39 0.21 0.09 -0.09 0.05 14 1 0.24 0.08 0.11 0.55 0.20 0.24 0.18 0.06 0.08 15 1 0.13 0.61 0.02 0.05 0.25 0.01 0.08 0.39 0.01 16 1 0.16 -0.16 0.08 0.25 -0.25 0.13 -0.58 0.58 -0.30 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 150.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 726.953542906.327773172.70930 X 0.99996 0.00514 -0.00783 Y -0.00502 0.99986 0.01589 Z 0.00792 -0.01585 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11915 0.02980 0.02730 Rotational constants (GHZ): 2.48261 0.62097 0.56883 Zero-point vibrational energy 451946.1 (Joules/Mol) 108.01771 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.43 76.99 98.74 115.85 245.28 (Kelvin) 335.48 431.04 516.36 600.31 630.52 726.41 841.16 887.23 914.87 942.15 1028.47 1109.89 1206.02 1224.42 1245.05 1349.53 1401.51 1404.83 1440.51 1465.38 1469.95 1513.61 1524.60 1548.25 1615.10 1717.48 1748.61 1781.93 1823.78 1870.23 1962.57 1978.22 2031.61 2057.49 2159.01 2164.26 2165.99 2183.34 2226.43 2367.91 2397.02 2622.75 4420.01 4460.07 4511.21 4540.36 4570.64 4579.78 4583.00 4598.33 4613.88 4628.29 Zero-point correction= 0.172137 (Hartree/Particle) Thermal correction to Energy= 0.182383 Thermal correction to Enthalpy= 0.183327 Thermal correction to Gibbs Free Energy= 0.134362 Sum of electronic and zero-point Energies= -499.269470 Sum of electronic and thermal Energies= -499.259224 Sum of electronic and thermal Enthalpies= -499.258280 Sum of electronic and thermal Free Energies= -499.307245 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.447 37.304 103.056 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.928 Rotational 0.889 2.981 30.284 Vibrational 112.670 31.343 31.844 Vibration 1 0.593 1.984 6.009 Vibration 2 0.596 1.976 4.683 Vibration 3 0.598 1.969 4.192 Vibration 4 0.600 1.962 3.878 Vibration 5 0.626 1.879 2.430 Vibration 6 0.654 1.790 1.854 Vibration 7 0.692 1.674 1.419 Vibration 8 0.734 1.557 1.127 Vibration 9 0.780 1.433 0.901 Vibration 10 0.798 1.387 0.832 Vibration 11 0.860 1.239 0.646 Vibration 12 0.942 1.065 0.477 Vibration 13 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.157684D-61 -61.802211 -142.304850 Total V=0 0.237261D+18 17.375226 40.007936 Vib (Bot) 0.235458D-75 -75.628086 -174.140103 Vib (Bot) 1 0.755590D+01 0.878286 2.022329 Vib (Bot) 2 0.386186D+01 0.586796 1.351149 Vib (Bot) 3 0.300581D+01 0.477961 1.100547 Vib (Bot) 4 0.255750D+01 0.407815 0.939029 Vib (Bot) 5 0.118195D+01 0.072598 0.167162 Vib (Bot) 6 0.843530D+00 -0.073900 -0.170160 Vib (Bot) 7 0.634933D+00 -0.197272 -0.454235 Vib (Bot) 8 0.511092D+00 -0.291501 -0.671206 Vib (Bot) 9 0.421724D+00 -0.374972 -0.863404 Vib (Bot) 10 0.395028D+00 -0.403372 -0.928799 Vib (Bot) 11 0.324115D+00 -0.489301 -1.126656 Vib (Bot) 12 0.259435D+00 -0.585971 -1.349249 Vib (Bot) 13 0.237986D+00 -0.623449 -1.435545 Vib (V=0) 0.354284D+04 3.549351 8.172683 Vib (V=0) 1 0.807243D+01 0.907004 2.088454 Vib (V=0) 2 0.439409D+01 0.642869 1.480261 Vib (V=0) 3 0.354711D+01 0.549875 1.266134 Vib (V=0) 4 0.310592D+01 0.492190 1.133309 Vib (V=0) 5 0.178335D+01 0.251237 0.578496 Vib (V=0) 6 0.148058D+01 0.170433 0.392436 Vib (V=0) 7 0.130817D+01 0.116665 0.268630 Vib (V=0) 8 0.121499D+01 0.084574 0.194738 Vib (V=0) 9 0.115410D+01 0.062245 0.143324 Vib (V=0) 10 0.113722D+01 0.055844 0.128585 Vib (V=0) 11 0.109586D+01 0.039756 0.091541 Vib (V=0) 12 0.106330D+01 0.026656 0.061377 Vib (V=0) 13 0.105375D+01 0.022737 0.052354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722583D+08 7.858888 18.095758 Rotational 0.926802D+06 5.966987 13.739496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002422 0.000000981 0.000000236 2 6 -0.000000339 -0.000002078 -0.000001670 3 6 0.000000654 -0.000002819 -0.000001803 4 6 0.000001256 -0.000000650 -0.000000250 5 6 0.000002435 0.000000457 0.000001535 6 6 0.000000422 0.000000027 0.000002100 7 6 -0.000000293 0.000001555 -0.000002222 8 8 -0.000002221 0.000000237 -0.000002000 9 6 -0.000000413 -0.000000969 0.000000994 10 6 0.000000337 0.000002101 0.000000626 11 8 0.000000860 0.000004093 0.000003818 12 1 -0.000001599 -0.000002227 -0.000003577 13 1 0.000000712 -0.000003559 -0.000002641 14 1 0.000002552 -0.000001772 0.000000685 15 1 0.000002581 0.000001047 0.000002790 16 1 -0.000000042 0.000002649 0.000002100 17 1 -0.000002980 -0.000000232 -0.000002565 18 1 -0.000003368 0.000001948 -0.000000308 19 1 -0.000000126 -0.000000535 0.000001960 20 1 0.000000416 0.000000197 -0.000000465 21 1 0.000001576 -0.000000451 0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004093 RMS 0.000001836 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000002( 1) 0.000001( 22) 0.000000( 43) 2 C 0.000000( 2) -0.000002( 23) -0.000002( 44) 3 C 0.000001( 3) -0.000003( 24) -0.000002( 45) 4 C 0.000001( 4) -0.000001( 25) 0.000000( 46) 5 C 0.000002( 5) 0.000000( 26) 0.000002( 47) 6 C 0.000000( 6) 0.000000( 27) 0.000002( 48) 7 C 0.000000( 7) 0.000002( 28) -0.000002( 49) 8 O -0.000002( 8) 0.000000( 29) -0.000002( 50) 9 C 0.000000( 9) -0.000001( 30) 0.000001( 51) 10 C 0.000000( 10) 0.000002( 31) 0.000001( 52) 11 O 0.000001( 11) 0.000004( 32) 0.000004( 53) 12 H -0.000002( 12) -0.000002( 33) -0.000004( 54) 13 H 0.000001( 13) -0.000004( 34) -0.000003( 55) 14 H 0.000003( 14) -0.000002( 35) 0.000001( 56) 15 H 0.000003( 15) 0.000001( 36) 0.000003( 57) 16 H 0.000000( 16) 0.000003( 37) 0.000002( 58) 17 H -0.000003( 17) 0.000000( 38) -0.000003( 59) 18 H -0.000003( 18) 0.000002( 39) 0.000000( 60) 19 H 0.000000( 19) -0.000001( 40) 0.000002( 61) 20 H 0.000000( 20) 0.000000( 41) 0.000000( 62) 21 H 0.000002( 21) 0.000000( 42) 0.000001( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000004093 RMS 0.000001836 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 --- 0.00012 0.00016 0.00068 0.00190 0.00577 Eigenvalues --- 0.00978 0.01149 0.01508 0.01767 0.02461 Eigenvalues --- 0.03136 0.03563 0.04234 0.05152 0.05321 Eigenvalues --- 0.05459 0.05860 0.06118 0.06634 0.07545 Eigenvalues --- 0.08653 0.08966 0.09843 0.10203 0.10745 Eigenvalues --- 0.10992 0.12421 0.13065 0.15498 0.18493 Eigenvalues --- 0.18966 0.20852 0.21411 0.23392 0.24362 Eigenvalues --- 0.29075 0.29753 0.34671 0.40873 0.43115 Eigenvalues --- 0.47866 0.59393 0.64917 0.68471 0.74531 Eigenvalues --- 0.79251 0.80872 0.81524 0.86752 0.91123 Eigenvalues --- 0.91895 1.00883 1.09451 1.12332 1.27979 Eigenvalues --- 1.28830 1.67361 Angle between quadratic step and forces= 84.37 degrees. Linear search not attempted -- first point. TrRot= -0.000025 -0.000089 -0.000039 -0.000003 -0.000013 -0.000003 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.10691 0.00000 0.00000 0.00007 0.00006 1.10697 Y1 0.03081 0.00000 0.00000 -0.00005 -0.00015 0.03066 Z1 -1.42785 0.00000 0.00000 0.00005 0.00002 -1.42783 X2 3.74894 0.00000 0.00000 0.00011 0.00010 3.74904 Y2 0.06255 0.00000 0.00000 -0.00018 -0.00029 0.06226 Z2 -1.28205 0.00000 0.00000 -0.00072 -0.00071 -1.28276 X3 5.07169 0.00000 0.00000 0.00018 0.00019 5.07188 Y3 2.34273 0.00000 0.00000 -0.00022 -0.00034 2.34239 Z3 -1.33307 0.00000 0.00000 -0.00065 -0.00062 -1.33369 X4 3.75840 0.00000 0.00000 0.00021 0.00024 3.75863 Y4 4.62209 0.00000 0.00000 -0.00013 -0.00024 4.62184 Z4 -1.53152 0.00000 0.00000 0.00022 0.00023 -1.53129 X5 1.12311 0.00000 0.00000 0.00017 0.00019 1.12331 Y5 4.60953 0.00000 0.00000 0.00000 -0.00010 4.60943 Z5 -1.67792 0.00000 0.00000 0.00099 0.00097 -1.67695 X6 -0.19694 0.00000 0.00000 0.00009 0.00010 -0.19684 Y6 2.32838 0.00000 0.00000 0.00004 -0.00005 2.32833 Z6 -1.62685 0.00000 0.00000 0.00090 0.00086 -1.62599 X7 -0.30726 0.00000 0.00000 0.00001 -0.00001 -0.30727 Y7 -2.44349 0.00000 0.00000 -0.00002 -0.00011 -2.44360 Z7 -1.35212 0.00000 0.00000 -0.00005 -0.00009 -1.35221 X8 -0.99054 0.00000 0.00000 -0.00010 -0.00016 -0.99070 Y8 -3.15814 0.00000 0.00000 0.00004 -0.00004 -3.15818 Z8 1.21554 0.00000 0.00000 -0.00005 -0.00010 1.21543 X9 -3.27693 0.00000 0.00000 -0.00032 -0.00039 -3.27732 Y9 -2.38409 0.00000 0.00000 -0.00031 -0.00038 -2.38447 Z9 2.05894 0.00000 0.00000 -0.00034 -0.00042 2.05852 X10 -3.68984 0.00000 0.00000 -0.00011 -0.00022 -3.69005 Y10 -3.23260 0.00000 0.00000 0.00068 0.00061 -3.23200 Z10 4.75427 0.00000 0.00000 0.00000 -0.00009 4.75419 X11 -4.77214 0.00000 0.00000 -0.00053 -0.00058 -4.77272 Y11 -1.17381 0.00000 0.00000 -0.00091 -0.00097 -1.17478 Z11 0.81333 0.00000 0.00000 -0.00067 -0.00078 0.81255 X12 4.77564 0.00000 0.00000 0.00007 0.00006 4.77570 Y12 -1.71226 0.00000 0.00000 -0.00026 -0.00038 -1.71264 Z12 -1.13230 0.00000 0.00000 -0.00143 -0.00140 -1.13371 X13 7.12261 0.00000 0.00000 0.00022 0.00022 7.12283 Y13 2.33953 0.00000 0.00000 -0.00035 -0.00048 2.33905 Z13 -1.22446 0.00000 0.00000 -0.00129 -0.00124 -1.22569 X14 4.78438 0.00000 0.00000 0.00028 0.00031 4.78469 Y14 6.40077 0.00000 0.00000 -0.00017 -0.00028 6.40049 Z14 -1.57749 0.00000 0.00000 0.00029 0.00031 -1.57718 X15 0.09342 0.00000 0.00000 0.00020 0.00024 0.09366 Y15 6.37939 0.00000 0.00000 0.00008 -0.00001 6.37938 Z15 -1.83783 0.00000 0.00000 0.00167 0.00164 -1.83619 X16 -2.24666 0.00000 0.00000 0.00006 0.00007 -2.24659 Y16 2.31088 0.00000 0.00000 0.00015 0.00008 2.31096 Z16 -1.72235 0.00000 0.00000 0.00145 0.00138 -1.72097 X17 0.88526 0.00000 0.00000 -0.00002 -0.00004 0.88521 Y17 -3.99733 0.00000 0.00000 -0.00005 -0.00014 -3.99747 Z17 -2.00325 0.00000 0.00000 -0.00004 -0.00006 -2.00331 X18 -2.02864 0.00000 0.00000 0.00002 0.00002 -2.02862 Y18 -2.36638 0.00000 0.00000 0.00003 -0.00004 -2.36642 Z18 -2.48647 0.00000 0.00000 -0.00007 -0.00014 -2.48661 X19 -5.60651 0.00000 0.00000 -0.00177 -0.00188 -5.60839 Y19 -2.75197 0.00000 0.00000 -0.00378 -0.00384 -2.75581 Z19 5.33898 0.00000 0.00000 -0.00174 -0.00185 5.33713 X20 -3.37964 0.00000 0.00000 0.00532 0.00520 -3.37444 Y20 -5.26993 0.00000 0.00000 0.00171 0.00164 -5.26829 Z20 4.92636 0.00000 0.00000 0.00212 0.00204 4.92840 X21 -2.32688 0.00000 0.00000 -0.00360 -0.00372 -2.33060 Y21 -2.29257 0.00000 0.00000 0.00561 0.00553 -2.28704 Z21 5.99681 0.00000 0.00000 0.00014 0.00007 5.99688 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005532 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-7.340588D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. 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File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 05:09:50 2010.