Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 14-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------------------------------- 4-Pentanelactam (5-Methyl-2-pyrrolidone) ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2979 0.27305 1.22715 O 0.33143 0.359 2.44191 C 1.45159 0.50046 0.243 H 1.65389 1.57882 0.20799 C 0.91926 -0.03327 -1.09684 H 2.36202 0.0105 0.59716 H 1.29907 0.50523 -1.96982 H 1.1876 -1.0902 -1.21285 N -0.8059 -0.03346 0.46925 H -1.71796 -0.06158 0.90646 C -0.62094 0.08235 -0.97563 H -0.94303 1.07983 -1.31876 C -1.39456 -0.97689 -1.75652 H -1.10534 -1.98262 -1.43227 H -1.18925 -0.88361 -2.82923 H -2.4766 -0.86832 -1.61564 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 0.297901 0.273053 1.227149 2 8 0 0.331429 0.359000 2.441911 3 6 0 1.451585 0.500456 0.243002 4 1 0 1.653887 1.578821 0.207991 5 6 0 0.919255 -0.033271 -1.096836 6 1 0 2.362020 0.010498 0.597159 7 1 0 1.299065 0.505225 -1.969820 8 1 0 1.187601 -1.090203 -1.212854 9 7 0 -0.805897 -0.033462 0.469245 10 1 0 -1.717958 -0.061579 0.906462 11 6 0 -0.620942 0.082351 -0.975633 12 1 0 -0.943027 1.079831 -1.318763 13 6 0 -1.394560 -0.976890 -1.756522 14 1 0 -1.105337 -1.982623 -1.432272 15 1 0 -1.189248 -0.883609 -2.829226 16 1 0 -2.476598 -0.868319 -1.615644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218261 0.000000 3 C 1.533377 2.471834 0.000000 4 H 2.140657 2.868320 1.097736 0.000000 5 C 2.425040 3.608621 1.537337 2.200250 0.000000 6 H 2.174031 2.765477 1.092876 1.764240 2.225557 7 H 3.358101 4.518968 2.218077 2.453848 1.093771 8 H 2.933197 4.023745 2.172418 3.059397 1.096619 9 N 1.373587 2.310616 2.330769 2.952668 2.329970 10 H 2.068455 2.595087 3.286650 3.814199 3.311933 11 C 2.394345 3.558533 2.440339 2.969047 1.549279 12 H 2.944904 4.035654 2.917010 3.053511 2.180904 13 C 3.650900 4.731858 3.779046 4.436665 2.584442 14 H 3.758945 4.749399 3.938283 4.794545 2.830453 15 H 4.472545 5.625071 4.281148 4.834426 2.858328 16 H 4.133043 5.084789 4.556175 5.135664 3.535291 6 7 8 9 10 6 H 0.000000 7 H 2.822058 0.000000 8 H 2.422179 1.769410 0.000000 9 N 3.170804 3.266511 2.814284 0.000000 10 H 4.092321 4.206744 3.740567 1.011832 0.000000 11 C 3.372966 2.203102 2.168406 1.461265 2.183218 12 H 3.967060 2.404376 3.042998 2.110734 2.618198 13 C 4.541656 3.081846 2.641206 2.488096 2.834407 14 H 4.484829 3.501356 2.470248 2.739463 3.087943 15 H 5.015083 2.976432 2.881797 3.427772 3.861429 16 H 5.392684 4.033323 3.692942 2.799106 2.754521 11 12 13 14 15 11 C 0.000000 12 H 1.102924 0.000000 13 C 1.526520 2.150724 0.000000 14 H 2.169625 3.068851 1.095576 0.000000 15 H 2.166070 2.489422 1.096152 1.779425 0.000000 16 H 2.181019 2.497051 1.096558 1.776415 1.769261 16 16 H 0.000000 Stoichiometry C5H9NO Framework group C1[X(C5H9NO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264419 -0.264128 -0.026035 2 8 0 2.358477 -0.784642 -0.153551 3 6 0 0.944391 1.234440 0.029835 4 1 0 1.290319 1.614526 0.999831 5 6 0 -0.585347 1.301955 -0.107091 6 1 0 1.493681 1.774615 -0.745322 7 1 0 -1.042292 2.131391 0.440241 8 1 0 -0.863318 1.404351 -1.162941 9 7 0 0.067781 -0.923500 0.115480 10 1 0 0.065494 -1.923334 0.270816 11 6 0 -1.081791 -0.071162 0.410944 12 1 0 -1.241563 -0.017171 1.500898 13 6 0 -2.367319 -0.564610 -0.247987 14 1 0 -2.239730 -0.639792 -1.333507 15 1 0 -3.190837 0.128479 -0.040640 16 1 0 -2.660165 -1.550399 0.132672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3471722 2.0676791 1.5921220 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.389406047460 -0.499129070193 -0.049198348349 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.389406047460 -0.499129070193 -0.049198348349 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.389406047460 -0.499129070193 -0.049198348349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.389406047460 -0.499129070193 -0.049198348349 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 4.456876195433 -1.482758890895 -0.290168938418 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 4.456876195433 -1.482758890895 -0.290168938418 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 4.456876195433 -1.482758890895 -0.290168938418 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 4.456876195433 -1.482758890895 -0.290168938418 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.784640450347 2.332753233548 0.056380400973 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.784640450347 2.332753233548 0.056380400973 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.784640450347 2.332753233548 0.056380400973 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.784640450347 2.332753233548 0.056380400973 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.438350087010 3.051012279515 1.889406256265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.438350087010 3.051012279515 1.889406256265 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.106145086258 2.460337867415 -0.202372297780 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 16 SP 3 bf 49 - 52 -1.106145086258 2.460337867415 -0.202372297780 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 17 SP 1 bf 53 - 56 -1.106145086258 2.460337867415 -0.202372297780 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.106145086258 2.460337867415 -0.202372297780 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.822648848889 3.353537086336 -1.408454607436 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.822648848889 3.353537086336 -1.408454607436 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.969647213360 4.027745926673 0.831934138613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.969647213360 4.027745926673 0.831934138613 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.631435024814 2.653838567459 -2.197640661708 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.631435024814 2.653838567459 -2.197640661708 0.1612777588D+00 0.1000000000D+01 Atom N9 Shell 25 S 6 bf 69 - 69 0.128087830841 -1.745161245423 0.218224634336 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N9 Shell 26 SP 3 bf 70 - 73 0.128087830841 -1.745161245423 0.218224634336 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N9 Shell 27 SP 1 bf 74 - 77 0.128087830841 -1.745161245423 0.218224634336 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 28 D 1 bf 78 - 83 0.128087830841 -1.745161245423 0.218224634336 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.123766233711 -3.634575275359 0.511767792422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.123766233711 -3.634575275359 0.511767792422 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -2.044288619512 -0.134476186207 0.776571339943 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -2.044288619512 -0.134476186207 0.776571339943 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -2.044288619512 -0.134476186207 0.776571339943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -2.044288619512 -0.134476186207 0.776571339943 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.346213659130 -0.032448588344 2.836286445047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.346213659130 -0.032448588344 2.836286445047 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -4.473583700473 -1.066958863426 -0.468626616639 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 C13 Shell 38 SP 3 bf 104 - 107 -4.473583700473 -1.066958863426 -0.468626616639 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 C13 Shell 39 SP 1 bf 108 - 111 -4.473583700473 -1.066958863426 -0.468626616639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -4.473583700473 -1.066958863426 -0.468626616639 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.232476311392 -1.209032484196 -2.519963038950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.232476311392 -1.209032484196 -2.519963038950 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -6.029807782308 0.242790832398 -0.076797688696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -6.029807782308 0.242790832398 -0.076797688696 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.026984107334 -2.929830386194 0.250713562550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.026984107334 -2.929830386194 0.250713562550 0.1612777588D+00 0.1000000000D+01 There are 123 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.0788115800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -325.948211657 A.U. after 14 cycles Convg = 0.3318D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 22 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 58.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10270 -14.35245 -10.27731 -10.23709 -10.19762 Alpha occ. eigenvalues -- -10.19228 -10.19020 -1.02165 -0.93225 -0.78436 Alpha occ. eigenvalues -- -0.75825 -0.65969 -0.60010 -0.58370 -0.51248 Alpha occ. eigenvalues -- -0.46726 -0.43951 -0.43102 -0.41584 -0.39469 Alpha occ. eigenvalues -- -0.38968 -0.38568 -0.37744 -0.34457 -0.33145 Alpha occ. eigenvalues -- -0.24932 -0.23613 Alpha virt. eigenvalues -- 0.03620 0.07746 0.11095 0.11429 0.11575 Alpha virt. eigenvalues -- 0.14469 0.15637 0.16466 0.16755 0.19024 Alpha virt. eigenvalues -- 0.20109 0.21354 0.23339 0.26982 0.29060 Alpha virt. eigenvalues -- 0.32303 0.39534 0.50121 0.51889 0.53509 Alpha virt. eigenvalues -- 0.55279 0.55402 0.59367 0.61817 0.62888 Alpha virt. eigenvalues -- 0.63989 0.65807 0.67384 0.69903 0.74891 Alpha virt. eigenvalues -- 0.77544 0.79800 0.81260 0.85270 0.85558 Alpha virt. eigenvalues -- 0.87285 0.87783 0.90072 0.90401 0.91476 Alpha virt. eigenvalues -- 0.92959 0.93799 0.96141 0.99087 1.04061 Alpha virt. eigenvalues -- 1.06042 1.09659 1.14145 1.25621 1.29028 Alpha virt. eigenvalues -- 1.34918 1.41908 1.45074 1.51438 1.57445 Alpha virt. eigenvalues -- 1.65215 1.70483 1.75439 1.76649 1.79758 Alpha virt. eigenvalues -- 1.80928 1.82671 1.85858 1.86862 1.89017 Alpha virt. eigenvalues -- 1.94838 1.97540 2.00122 2.03444 2.08190 Alpha virt. eigenvalues -- 2.11421 2.13319 2.15527 2.20481 2.24783 Alpha virt. eigenvalues -- 2.32739 2.35500 2.38701 2.43568 2.47526 Alpha virt. eigenvalues -- 2.52963 2.60843 2.67073 2.69432 2.70742 Alpha virt. eigenvalues -- 2.74488 2.90349 3.03450 3.12751 3.94065 Alpha virt. eigenvalues -- 4.06082 4.15807 4.23556 4.38988 4.57157 Alpha virt. eigenvalues -- 4.64797 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.10270 -14.35245 -10.27731 -10.23709 -10.19762 1 1 C 1S -0.00005 0.00003 0.99297 0.00005 -0.00003 2 2S 0.00031 0.00018 0.04873 -0.00033 -0.00016 3 2PX -0.00002 -0.00028 0.00002 0.00004 0.00000 4 2PY -0.00002 -0.00019 -0.00052 -0.00001 -0.00008 5 2PZ 0.00000 0.00002 0.00000 -0.00002 0.00004 6 3S -0.00294 -0.00055 -0.00783 0.00094 -0.00084 7 3PX -0.00498 -0.00013 0.00613 -0.00112 -0.00032 8 3PY 0.00251 0.00013 -0.00512 0.00083 0.00008 9 3PZ 0.00062 0.00011 -0.00084 0.00018 -0.00012 10 4XX -0.00087 0.00012 -0.00799 0.00001 0.00000 11 4YY -0.00030 0.00008 -0.00899 0.00001 -0.00002 12 4ZZ -0.00015 -0.00002 -0.00942 -0.00012 -0.00006 13 4XY 0.00043 0.00005 -0.00035 0.00003 -0.00004 14 4XZ 0.00010 -0.00001 -0.00020 -0.00005 0.00003 15 4YZ -0.00003 0.00000 0.00002 -0.00001 -0.00001 16 2 O 1S 0.99266 -0.00001 0.00003 -0.00005 -0.00004 17 2S 0.02529 -0.00002 0.00113 -0.00021 -0.00016 18 2PX -0.00107 0.00002 -0.00001 0.00002 0.00001 19 2PY 0.00047 -0.00001 -0.00005 0.00000 -0.00002 20 2PZ 0.00013 0.00000 -0.00001 0.00001 -0.00003 21 3S 0.01655 0.00031 -0.00782 0.00127 0.00090 22 3PX -0.00210 0.00000 0.00305 -0.00032 -0.00020 23 3PY 0.00100 0.00009 -0.00096 0.00003 0.00020 24 3PZ 0.00023 -0.00003 -0.00031 0.00000 0.00012 25 4XX -0.00788 -0.00011 0.00014 -0.00010 -0.00010 26 4YY -0.00829 -0.00001 0.00069 -0.00015 -0.00008 27 4ZZ -0.00841 -0.00002 0.00086 -0.00015 -0.00011 28 4XY -0.00030 -0.00003 0.00027 0.00001 -0.00003 29 4XZ -0.00007 0.00002 0.00009 -0.00001 -0.00001 30 4YZ 0.00003 0.00000 -0.00003 0.00000 0.00001 31 3 C 1S 0.00001 -0.00001 0.00111 -0.00002 0.01909 32 2S 0.00004 0.00003 -0.00017 0.00000 0.00064 33 2PX -0.00001 0.00000 0.00002 0.00011 0.00005 34 2PY 0.00008 0.00005 0.00010 0.00002 0.00000 35 2PZ 0.00003 0.00001 0.00001 -0.00006 0.00004 36 3S -0.00153 0.00012 0.00581 -0.00175 0.00523 37 3PX 0.00071 0.00006 -0.00074 0.00043 -0.00224 38 3PY 0.00045 -0.00002 -0.00260 0.00067 -0.00015 39 3PZ -0.00036 -0.00016 0.00033 0.00063 -0.00039 40 4XX 0.00002 -0.00002 -0.00020 -0.00001 -0.00062 41 4YY 0.00003 -0.00008 -0.00044 0.00000 -0.00035 42 4ZZ 0.00001 -0.00003 -0.00011 -0.00001 -0.00028 43 4XY -0.00004 -0.00003 0.00014 0.00002 0.00003 44 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00002 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00001 46 4 H 1S 0.00006 0.00002 -0.00026 0.00000 -0.00023 47 2S 0.00017 0.00002 0.00023 -0.00036 0.00018 48 5 C 1S 0.00002 0.00000 -0.00004 0.00224 0.99287 49 2S 0.00010 0.00007 -0.00016 -0.00040 0.05036 50 2PX 0.00003 0.00000 -0.00010 -0.00006 0.00008 51 2PY -0.00003 0.00003 0.00011 -0.00001 -0.00017 52 2PZ -0.00004 -0.00002 0.00013 0.00005 -0.00001 53 3S 0.00014 -0.00017 -0.00123 0.00726 -0.02037 54 3PX 0.00006 -0.00006 -0.00005 -0.00039 -0.00097 55 3PY 0.00051 0.00020 -0.00044 -0.00306 0.00196 56 3PZ 0.00055 0.00019 -0.00138 0.00017 -0.00014 57 4XX 0.00001 -0.00001 0.00001 -0.00021 -0.00900 58 4YY -0.00001 -0.00006 0.00003 -0.00037 -0.00896 59 4ZZ 0.00004 -0.00002 -0.00007 -0.00021 -0.00882 60 4XY 0.00005 0.00001 -0.00007 -0.00003 -0.00007 61 4XZ 0.00000 0.00000 0.00001 0.00004 -0.00002 62 4YZ 0.00001 0.00000 0.00002 0.00012 0.00011 63 6 H 1S -0.00001 -0.00002 -0.00011 0.00005 -0.00020 64 2S -0.00013 -0.00007 0.00036 0.00032 -0.00017 65 7 H 1S -0.00007 -0.00001 0.00015 -0.00018 -0.00002 66 2S -0.00030 -0.00010 0.00071 0.00019 0.00252 67 8 H 1S 0.00007 0.00005 -0.00014 -0.00033 0.00013 68 2S 0.00021 0.00006 -0.00050 -0.00043 0.00306 69 9 N 1S 0.00002 0.99262 -0.00018 -0.00017 -0.00001 70 2S 0.00012 0.03493 -0.00008 -0.00031 -0.00010 71 2PX -0.00004 0.00002 -0.00011 0.00010 0.00003 72 2PY 0.00007 -0.00004 -0.00017 -0.00005 -0.00004 73 2PZ 0.00000 0.00028 0.00002 -0.00005 0.00002 74 3S -0.00143 0.00391 0.00269 0.00496 -0.00042 75 3PX 0.00039 0.00012 -0.00115 -0.00177 0.00028 76 3PY -0.00112 -0.00023 0.00106 0.00056 0.00013 77 3PZ 0.00003 -0.00013 0.00002 0.00021 -0.00014 78 4XX -0.00001 -0.00851 -0.00067 -0.00047 -0.00002 79 4YY 0.00008 -0.00840 -0.00029 -0.00038 0.00009 80 4ZZ 0.00004 -0.00840 0.00001 -0.00020 -0.00007 81 4XY 0.00007 0.00003 -0.00028 0.00021 -0.00001 82 4XZ 0.00000 0.00002 0.00012 0.00014 -0.00002 83 4YZ -0.00002 -0.00002 0.00003 -0.00012 -0.00008 84 10 H 1S -0.00012 0.00030 0.00011 -0.00021 0.00000 85 2S -0.00020 -0.00061 0.00009 -0.00013 0.00024 86 11 C 1S 0.00002 -0.00002 -0.00015 0.99324 -0.00255 87 2S 0.00005 -0.00003 -0.00029 0.05020 -0.00048 88 2PX 0.00011 0.00024 -0.00021 0.00043 0.00001 89 2PY -0.00004 -0.00018 0.00000 -0.00029 -0.00002 90 2PZ 0.00001 -0.00006 -0.00001 -0.00028 0.00008 91 3S 0.00061 0.00040 -0.00031 -0.02340 0.00587 92 3PX -0.00023 -0.00007 0.00120 -0.00086 0.00089 93 3PY -0.00033 -0.00006 0.00116 -0.00018 0.00201 94 3PZ -0.00050 -0.00022 0.00057 0.00263 -0.00116 95 4XX 0.00002 0.00013 0.00007 -0.00859 -0.00021 96 4YY 0.00005 0.00006 -0.00004 -0.00867 -0.00036 97 4ZZ 0.00005 -0.00004 -0.00010 -0.00848 -0.00015 98 4XY -0.00004 -0.00012 0.00001 -0.00007 -0.00007 99 4XZ 0.00001 -0.00005 -0.00007 -0.00002 0.00004 100 4YZ 0.00001 0.00004 -0.00002 0.00005 0.00010 101 12 H 1S 0.00003 -0.00001 -0.00008 0.00008 -0.00021 102 2S 0.00015 -0.00003 -0.00010 0.00258 0.00012 103 13 C 1S 0.00000 0.00001 0.00002 0.00222 -0.00048 104 2S 0.00002 0.00010 0.00000 -0.00028 -0.00015 105 2PX -0.00004 -0.00001 0.00011 0.00000 -0.00012 106 2PY -0.00002 -0.00001 -0.00001 0.00002 -0.00011 107 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 108 3S -0.00041 -0.00038 0.00083 0.00590 -0.00002 109 3PX -0.00015 -0.00028 0.00014 0.00266 -0.00006 110 3PY 0.00001 0.00008 0.00018 0.00084 0.00015 111 3PZ -0.00012 0.00000 0.00053 0.00055 -0.00019 112 4XX -0.00002 -0.00006 0.00004 -0.00024 -0.00009 113 4YY -0.00001 0.00002 0.00004 -0.00019 -0.00004 114 4ZZ 0.00000 0.00000 0.00003 -0.00021 -0.00005 115 4XY -0.00001 0.00001 0.00000 -0.00004 0.00001 116 4XZ -0.00001 -0.00001 0.00004 -0.00019 0.00003 117 4YZ 0.00001 0.00001 0.00000 -0.00006 -0.00003 118 14 H 1S 0.00000 0.00005 0.00002 -0.00029 0.00000 119 2S -0.00003 0.00000 0.00024 -0.00020 -0.00030 120 15 H 1S 0.00001 0.00000 -0.00004 -0.00015 -0.00001 121 2S 0.00000 -0.00008 -0.00016 0.00005 -0.00013 122 16 H 1S 0.00002 0.00002 -0.00002 -0.00019 0.00000 123 2S 0.00003 0.00006 -0.00002 0.00002 0.00029 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19228 -10.19020 -1.02165 -0.93225 -0.78436 1 1 C 1S -0.00137 0.00000 -0.13260 -0.01495 -0.00452 2 2S -0.00037 0.00001 0.25823 0.03298 0.01248 3 2PX 0.00000 -0.00004 0.10671 -0.19499 -0.06275 4 2PY -0.00009 -0.00003 -0.08345 0.01748 -0.10477 5 2PZ 0.00001 -0.00003 -0.01151 0.02465 0.01036 6 3S 0.00588 0.00027 0.06315 -0.00851 -0.00561 7 3PX -0.00048 0.00013 -0.03549 0.02990 0.01216 8 3PY 0.00417 -0.00034 0.03390 -0.00133 -0.00674 9 3PZ 0.00010 0.00011 0.00477 -0.00452 -0.00161 10 4XX -0.00015 0.00006 0.01316 0.00154 0.00371 11 4YY -0.00045 0.00002 -0.01169 0.00401 -0.00435 12 4ZZ -0.00017 0.00001 -0.02185 0.00023 -0.00085 13 4XY 0.00006 0.00002 -0.01360 0.01742 0.01324 14 4XZ -0.00002 -0.00001 -0.00488 -0.00070 -0.00126 15 4YZ -0.00001 -0.00001 0.00160 -0.00228 -0.00179 16 2 O 1S -0.00002 0.00001 -0.17257 0.09486 0.01223 17 2S -0.00009 0.00004 0.36806 -0.20427 -0.02509 18 2PX 0.00002 0.00000 -0.13584 0.05371 -0.00838 19 2PY 0.00002 -0.00001 0.05996 -0.03436 -0.02236 20 2PZ 0.00000 0.00001 0.01617 -0.00611 0.00152 21 3S 0.00031 -0.00033 0.37482 -0.21489 -0.03788 22 3PX -0.00027 0.00010 -0.05638 0.01541 -0.00328 23 3PY -0.00060 0.00001 0.02048 -0.01476 -0.01160 24 3PZ 0.00003 -0.00007 0.00671 -0.00158 0.00092 25 4XX 0.00007 0.00001 0.00625 0.00129 0.00367 26 4YY -0.00008 0.00003 -0.00851 0.00278 -0.00109 27 4ZZ -0.00014 0.00002 -0.00860 0.00418 0.00083 28 4XY 0.00008 0.00001 -0.00864 0.00395 0.00188 29 4XZ -0.00003 0.00001 -0.00204 0.00031 -0.00054 30 4YZ 0.00000 -0.00001 0.00109 -0.00045 -0.00016 31 3 C 1S 0.99287 0.00031 -0.02431 -0.03090 0.10044 32 2S 0.05066 -0.00011 0.04287 0.05614 -0.19068 33 2PX -0.00010 0.00001 0.00415 -0.02675 0.04722 34 2PY -0.00013 -0.00001 -0.02842 -0.02315 -0.00234 35 2PZ 0.00010 -0.00006 -0.00069 0.00150 0.00181 36 3S -0.02202 0.00084 0.01157 0.05264 -0.16100 37 3PX 0.00100 -0.00039 0.00686 -0.01703 0.00275 38 3PY 0.00249 -0.00013 -0.00014 -0.00778 0.00077 39 3PZ -0.00013 0.00029 -0.00291 0.00533 0.00106 40 4XX -0.00902 0.00000 -0.00011 0.00056 -0.00554 41 4YY -0.00905 -0.00004 0.00629 0.00114 0.00526 42 4ZZ -0.00881 -0.00004 -0.00149 -0.00212 0.00110 43 4XY 0.00007 0.00001 -0.00261 0.00391 -0.00148 44 4XZ -0.00004 0.00000 -0.00010 0.00033 -0.00036 45 4YZ -0.00003 0.00001 0.00034 -0.00034 0.00018 46 4 H 1S 0.00016 -0.00007 0.00895 0.01097 -0.05597 47 2S 0.00292 -0.00013 0.00086 -0.00178 -0.00963 48 5 C 1S -0.01936 0.00040 -0.01203 -0.04446 0.12775 49 2S -0.00131 -0.00013 0.02358 0.08040 -0.24342 50 2PX -0.00007 0.00009 0.00720 0.00872 -0.02187 51 2PY 0.00003 0.00006 -0.01201 -0.03860 0.02167 52 2PZ -0.00002 0.00001 0.00163 0.00935 -0.00904 53 3S 0.00601 0.00024 0.01695 0.05537 -0.19973 54 3PX 0.00242 -0.00055 -0.00013 0.00009 -0.00224 55 3PY -0.00053 -0.00012 0.00467 -0.01457 0.00054 56 3PZ 0.00013 -0.00009 0.00863 -0.00350 -0.00277 57 4XX -0.00025 -0.00010 0.00066 -0.00090 -0.00165 58 4YY 0.00000 -0.00005 0.00099 0.00442 0.00132 59 4ZZ 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1S 1.99213 2 2S 0.72887 3 2PX 0.72074 4 2PY 0.72659 5 2PZ 0.50990 6 3S 0.27462 7 3PX -0.01335 8 3PY 0.12588 9 3PZ 0.28243 10 4XX 0.01883 11 4YY 0.00271 12 4ZZ -0.02871 13 4XY 0.03633 14 4XZ 0.02539 15 4YZ 0.00713 16 2 O 1S 1.99240 17 2S 0.89990 18 2PX 0.93865 19 2PY 1.07221 20 2PZ 0.86867 21 3S 1.04605 22 3PX 0.49313 23 3PY 0.63366 24 3PZ 0.57304 25 4XX -0.00322 26 4YY -0.01278 27 4ZZ -0.01056 28 4XY 0.00778 29 4XZ 0.00831 30 4YZ 0.00192 31 3 C 1S 1.99215 32 2S 0.67887 33 2PX 0.69765 34 2PY 0.70357 35 2PZ 0.72484 36 3S 0.62007 37 3PX 0.25696 38 3PY 0.30819 39 3PZ 0.36517 40 4XX -0.00145 41 4YY -0.00073 42 4ZZ 0.00716 43 4XY 0.00659 44 4XZ 0.00793 45 4YZ 0.00599 46 4 H 1S 0.52367 47 2S 0.30645 48 5 C 1S 1.99213 49 2S 0.68042 50 2PX 0.69031 51 2PY 0.69930 52 2PZ 0.71922 53 3S 0.60525 54 3PX 0.26571 55 3PY 0.27991 56 3PZ 0.33350 57 4XX -0.00294 58 4YY 0.00163 59 4ZZ 0.00682 60 4XY 0.00811 61 4XZ 0.00577 62 4YZ 0.00636 63 6 H 1S 0.52470 64 2S 0.30181 65 7 H 1S 0.52988 66 2S 0.32333 67 8 H 1S 0.52935 68 2S 0.31799 69 9 N 1S 1.99162 70 2S 0.76798 71 2PX 0.80031 72 2PY 0.79477 73 2PZ 0.96290 74 3S 0.85127 75 3PX 0.35789 76 3PY 0.36265 77 3PZ 0.69149 78 4XX 0.00206 79 4YY 0.02101 80 4ZZ -0.02401 81 4XY 0.00781 82 4XZ 0.00479 83 4YZ 0.00248 84 10 H 1S 0.50438 85 2S 0.17324 86 11 C 1S 1.99235 87 2S 0.69080 88 2PX 0.66545 89 2PY 0.66695 90 2PZ 0.72759 91 3S 0.50037 92 3PX 0.16089 93 3PY 0.20988 94 3PZ 0.27300 95 4XX 0.00123 96 4YY -0.00492 97 4ZZ 0.00847 98 4XY 0.01645 99 4XZ 0.01026 100 4YZ 0.00673 101 12 H 1S 0.53601 102 2S 0.32868 103 13 C 1S 1.99188 104 2S 0.67880 105 2PX 0.70254 106 2PY 0.71370 107 2PZ 0.71253 108 3S 0.63627 109 3PX 0.29803 110 3PY 0.34588 111 3PZ 0.34553 112 4XX -0.00095 113 4YY 0.00485 114 4ZZ 0.00661 115 4XY 0.00929 116 4XZ 0.00424 117 4YZ 0.00339 118 14 H 1S 0.52469 119 2S 0.31832 120 15 H 1S 0.52506 121 2S 0.32290 122 16 H 1S 0.52655 123 2S 0.32671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.294537 0.619070 0.334623 -0.021981 -0.043539 -0.024470 2 O 0.619070 8.039004 -0.077126 0.000387 0.002742 0.001685 3 C 0.334623 -0.077126 5.330320 0.356848 0.310499 0.365717 4 H -0.021981 0.000387 0.356848 0.553217 -0.032082 -0.028058 5 C -0.043539 0.002742 0.310499 -0.032082 5.097960 -0.027081 6 H -0.024470 0.001685 0.365717 -0.028058 -0.027081 0.537401 7 H 0.002546 -0.000054 -0.023492 -0.006274 0.362277 0.001054 8 H 0.001906 -0.000022 -0.035587 0.004701 0.373012 -0.007253 9 N 0.295332 -0.084693 -0.153632 -0.000481 -0.038078 0.003842 10 H -0.013597 0.004958 0.010783 -0.000345 0.004671 -0.000134 11 C -0.037757 0.003249 -0.046976 0.001937 0.368913 0.004164 12 H 0.001580 0.000029 -0.002840 0.002369 -0.044660 -0.000286 13 C 0.000841 -0.000072 0.003990 -0.000136 -0.036531 -0.000039 14 H 0.000448 -0.000011 -0.000031 0.000011 -0.007417 -0.000027 15 H -0.000019 0.000001 0.000089 0.000002 -0.003714 -0.000006 16 H -0.000025 0.000000 -0.000194 0.000005 0.004540 0.000003 7 8 9 10 11 12 1 C 0.002546 0.001906 0.295332 -0.013597 -0.037757 0.001580 2 O -0.000054 -0.000022 -0.084693 0.004958 0.003249 0.000029 3 C -0.023492 -0.035587 -0.153632 0.010783 -0.046976 -0.002840 4 H -0.006274 0.004701 -0.000481 -0.000345 0.001937 0.002369 5 C 0.362277 0.373012 -0.038078 0.004671 0.368913 -0.044660 6 H 0.001054 -0.007253 0.003842 -0.000134 0.004164 -0.000286 7 H 0.577028 -0.032953 0.003641 -0.000082 -0.028549 -0.003326 8 H -0.032953 0.577586 -0.000173 -0.000210 -0.037982 0.005794 9 N 0.003641 -0.000173 7.127539 0.290256 0.260965 -0.055344 10 H -0.000082 -0.000210 0.290256 0.410443 -0.029914 -0.000681 11 C -0.028549 -0.037982 0.260965 -0.029914 4.790359 0.379130 12 H -0.003326 0.005794 -0.055344 -0.000681 0.379130 0.639440 13 C -0.000103 -0.008544 -0.056976 -0.000427 0.384175 -0.059685 14 H 0.000045 0.006573 0.001644 -0.000126 -0.032017 0.005998 15 H 0.001620 0.000362 0.004348 -0.000062 -0.026179 0.000753 16 H -0.000164 0.000131 -0.003176 0.002092 -0.028011 -0.003576 13 14 15 16 1 C 0.000841 0.000448 -0.000019 -0.000025 2 O -0.000072 -0.000011 0.000001 0.000000 3 C 0.003990 -0.000031 0.000089 -0.000194 4 H -0.000136 0.000011 0.000002 0.000005 5 C -0.036531 -0.007417 -0.003714 0.004540 6 H -0.000039 -0.000027 -0.000006 0.000003 7 H -0.000103 0.000045 0.001620 -0.000164 8 H -0.008544 0.006573 0.000362 0.000131 9 N -0.056976 0.001644 0.004348 -0.003176 10 H -0.000427 -0.000126 -0.000062 0.002092 11 C 0.384175 -0.032017 -0.026179 -0.028011 12 H -0.059685 0.005998 0.000753 -0.003576 13 C 5.128729 0.366759 0.360382 0.370228 14 H 0.366759 0.557014 -0.025304 -0.030549 15 H 0.360382 -0.025304 0.565425 -0.029735 16 H 0.370228 -0.030549 -0.029735 0.571690 Mulliken atomic charges: 1 1 C 0.590506 2 O -0.509146 3 C -0.372992 4 H 0.169881 5 C -0.291512 6 H 0.173485 7 H 0.146787 8 H 0.152658 9 N -0.595015 10 H 0.322375 11 C 0.074491 12 H 0.135305 13 C -0.452590 14 H 0.156988 15 H 0.152038 16 H 0.146740 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590506 2 O -0.509146 3 C -0.029626 4 H 0.000000 5 C 0.007933 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.272640 10 H 0.000000 11 C 0.209796 12 H 0.000000 13 C 0.003176 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.053855 2 O -0.808662 3 C -0.021728 4 H -0.014649 5 C 0.081529 6 H -0.003762 7 H -0.027166 8 H -0.030611 9 N -0.720423 10 H 0.178692 11 C 0.427248 12 H -0.114535 13 C 0.058914 14 H -0.011082 15 H -0.020432 16 H -0.027187 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.053855 2 O -0.808662 3 C -0.040138 4 H 0.000000 5 C 0.023752 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.541731 10 H 0.000000 11 C 0.312712 12 H 0.000000 13 C 0.000212 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 783.9463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7969 Y= 0.9735 Z= 0.7573 Tot= 3.9922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8808 YY= -39.4153 ZZ= -41.6178 XY= 4.3035 XZ= 0.5165 YZ= -0.9450 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9095 YY= 4.5560 ZZ= 2.3535 XY= 4.3035 XZ= 0.5165 YZ= -0.9450 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4964 YYY= -10.6619 ZZZ= -0.5502 XYY= -0.2105 XXY= 9.1431 XXZ= 2.4690 XZZ= 3.1541 YZZ= -0.0307 YYZ= 2.2191 XYZ= -0.7220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -715.0189 YYYY= -258.9552 ZZZZ= -78.1304 XXXY= 15.8840 XXXZ= 1.0157 YYYX= -1.2592 YYYZ= -3.1479 ZZZX= -0.0044 ZZZY= 0.0129 XXYY= -158.4196 XXZZ= -120.2573 YYZZ= -58.1616 XXYZ= -1.9720 YYXZ= -1.9500 ZZXY= -0.6775 N-N= 3.100788115800D+02 E-N=-1.378439794500D+03 KE= 3.228799554906D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.10270 29.02603 2 (A)--O -14.35245 21.95545 3 (A)--O -10.27731 15.88655 4 (A)--O -10.23709 15.88956 5 (A)--O -10.19762 15.88451 6 (A)--O -10.19228 15.88387 7 (A)--O -10.19020 15.88176 8 (A)--O -1.02165 2.46389 9 (A)--O -0.93225 1.97428 10 (A)--O -0.78436 1.53510 11 (A)--O -0.75825 1.44906 12 (A)--O -0.65969 1.50675 13 (A)--O -0.60010 1.38289 14 (A)--O -0.58370 1.47321 15 (A)--O -0.51248 1.12473 16 (A)--O -0.46726 1.40103 17 (A)--O -0.43951 1.12582 18 (A)--O -0.43102 1.56165 19 (A)--O -0.41584 1.33321 20 (A)--O -0.39469 1.34303 21 (A)--O -0.38968 1.34542 22 (A)--O -0.38568 1.39870 23 (A)--O -0.37744 1.61184 24 (A)--O -0.34457 1.35501 25 (A)--O -0.33145 1.40296 26 (A)--O -0.24932 1.96608 27 (A)--O -0.23613 2.27757 28 (A)--V 0.03620 1.89581 29 (A)--V 0.07746 0.96279 30 (A)--V 0.11095 0.96323 31 (A)--V 0.11429 1.11091 32 (A)--V 0.11575 1.05544 33 (A)--V 0.14469 1.27305 34 (A)--V 0.15637 1.03664 35 (A)--V 0.16466 1.13264 36 (A)--V 0.16755 1.16138 37 (A)--V 0.19024 1.48091 38 (A)--V 0.20109 1.30943 39 (A)--V 0.21354 1.45485 40 (A)--V 0.23339 1.75049 41 (A)--V 0.26982 1.75104 42 (A)--V 0.29060 1.87691 43 (A)--V 0.32303 1.61666 44 (A)--V 0.39534 2.29350 45 (A)--V 0.50121 1.86323 46 (A)--V 0.51889 1.80905 47 (A)--V 0.53509 1.94532 48 (A)--V 0.55279 2.12110 49 (A)--V 0.55402 2.14414 50 (A)--V 0.59367 2.23453 51 (A)--V 0.61817 2.24205 52 (A)--V 0.62888 2.55033 53 (A)--V 0.63989 2.35140 54 (A)--V 0.65807 2.16399 55 (A)--V 0.67384 2.53847 56 (A)--V 0.69903 3.07240 57 (A)--V 0.74891 2.38908 58 (A)--V 0.77544 2.50225 59 (A)--V 0.79800 2.53327 60 (A)--V 0.81260 2.52571 61 (A)--V 0.85270 2.63923 62 (A)--V 0.85558 2.60623 63 (A)--V 0.87285 2.68380 64 (A)--V 0.87783 2.58222 65 (A)--V 0.90072 2.45812 66 (A)--V 0.90401 2.40952 67 (A)--V 0.91476 2.70728 68 (A)--V 0.92959 2.65970 69 (A)--V 0.93799 2.62870 70 (A)--V 0.96141 2.65485 71 (A)--V 0.99087 2.32473 72 (A)--V 1.04061 2.93013 73 (A)--V 1.06042 2.51673 74 (A)--V 1.09659 2.99386 75 (A)--V 1.14145 2.49151 76 (A)--V 1.25621 2.87958 77 (A)--V 1.29028 2.37263 78 (A)--V 1.34918 2.47283 79 (A)--V 1.41908 2.54501 80 (A)--V 1.45074 2.58265 81 (A)--V 1.51438 2.74247 82 (A)--V 1.57445 2.68426 83 (A)--V 1.65215 2.94661 84 (A)--V 1.70483 2.94284 85 (A)--V 1.75439 3.03830 86 (A)--V 1.76649 2.91159 87 (A)--V 1.79758 3.24423 88 (A)--V 1.80928 2.90615 89 (A)--V 1.82671 3.11771 90 (A)--V 1.85858 3.14530 91 (A)--V 1.86862 3.15654 92 (A)--V 1.89017 3.20205 93 (A)--V 1.94838 3.24610 94 (A)--V 1.97540 3.35116 95 (A)--V 2.00122 3.41546 96 (A)--V 2.03444 3.48924 97 (A)--V 2.08190 3.40567 98 (A)--V 2.11421 3.49680 99 (A)--V 2.13319 3.58158 100 (A)--V 2.15527 3.57273 101 (A)--V 2.20481 3.72172 102 (A)--V 2.24783 3.66407 103 (A)--V 2.32739 3.71506 104 (A)--V 2.35500 3.76877 105 (A)--V 2.38701 3.82043 106 (A)--V 2.43568 3.94216 107 (A)--V 2.47526 3.94001 108 (A)--V 2.52963 4.04719 109 (A)--V 2.60843 4.19860 110 (A)--V 2.67073 4.21883 111 (A)--V 2.69432 4.13282 112 (A)--V 2.70742 4.52905 113 (A)--V 2.74488 4.29678 114 (A)--V 2.90349 4.73083 115 (A)--V 3.03450 5.14721 116 (A)--V 3.12751 4.83074 117 (A)--V 3.94065 10.28855 118 (A)--V 4.06082 10.21766 119 (A)--V 4.15807 10.22981 120 (A)--V 4.23556 10.40551 121 (A)--V 4.38988 10.65265 122 (A)--V 4.57157 10.69307 123 (A)--V 4.64797 10.98643 Total kinetic energy from orbitals= 3.228799554906D+02 Exact polarizability: 72.152 0.799 58.479 -2.165 0.006 45.955 Approx polarizability: 100.419 -2.222 80.065 -5.019 0.690 67.678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033026 -0.000011377 0.000006887 2 8 0.000000405 0.000009707 -0.000009619 3 6 -0.000019816 -0.000001657 0.000005182 4 1 0.000012423 -0.000004265 -0.000004022 5 6 -0.000017915 -0.000000033 0.000008945 6 1 0.000011163 -0.000002177 0.000005262 7 1 0.000000336 -0.000000836 -0.000011480 8 1 0.000000001 0.000003441 0.000004105 9 7 -0.000036075 -0.000004601 -0.000038390 10 1 0.000006033 0.000005737 0.000015126 11 6 0.000025127 0.000006301 0.000010019 12 1 0.000001245 0.000005847 0.000000840 13 6 -0.000001252 -0.000009540 -0.000001427 14 1 -0.000004769 -0.000001263 0.000004489 15 1 -0.000004525 -0.000000954 0.000003271 16 1 -0.000005406 0.000005668 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038390 RMS 0.000012007 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000033( 1) -0.000011( 17) 0.000007( 33) 2 O 0.000000( 2) 0.000010( 18) -0.000010( 34) 3 C -0.000020( 3) -0.000002( 19) 0.000005( 35) 4 H 0.000012( 4) -0.000004( 20) -0.000004( 36) 5 C -0.000018( 5) 0.000000( 21) 0.000009( 37) 6 H 0.000011( 6) -0.000002( 22) 0.000005( 38) 7 H 0.000000( 7) -0.000001( 23) -0.000011( 39) 8 H 0.000000( 8) 0.000003( 24) 0.000004( 40) 9 N -0.000036( 9) -0.000005( 25) -0.000038( 41) 10 H 0.000006( 10) 0.000006( 26) 0.000015( 42) 11 C 0.000025( 11) 0.000006( 27) 0.000010( 43) 12 H 0.000001( 12) 0.000006( 28) 0.000001( 44) 13 C -0.000001( 13) -0.000010( 29) -0.000001( 45) 14 H -0.000005( 14) -0.000001( 30) 0.000004( 46) 15 H -0.000005( 15) -0.000001( 31) 0.000003( 47) 16 H -0.000005( 16) 0.000006( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000038390 RMS 0.000012007 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.0788115800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 310.0788115800 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) = -325.951163287 A.U. after 10 cycles Convg = 0.3117D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10565 -14.35309 -10.27965 -10.23446 -10.19611 Alpha occ. eigenvalues -- -10.19418 -10.18392 -1.02444 -0.93266 -0.78381 Alpha occ. eigenvalues -- -0.75584 -0.65733 -0.59861 -0.58455 -0.51098 Alpha occ. eigenvalues -- -0.46703 -0.43876 -0.43044 -0.41419 -0.39434 Alpha occ. eigenvalues -- -0.38799 -0.38525 -0.37544 -0.34215 -0.33209 Alpha occ. eigenvalues -- -0.25060 -0.23888 Alpha virt. eigenvalues -- 0.03385 0.07987 0.11150 0.11682 0.11763 Alpha virt. eigenvalues -- 0.15023 0.15951 0.16589 0.17181 0.19306 Alpha virt. eigenvalues -- 0.20194 0.21419 0.23560 0.27125 0.29106 Alpha virt. eigenvalues -- 0.32086 0.39458 0.50308 0.52160 0.53695 Alpha virt. eigenvalues -- 0.55551 0.55582 0.59221 0.61908 0.62888 Alpha virt. eigenvalues -- 0.64081 0.65809 0.67428 0.69787 0.74917 Alpha virt. eigenvalues -- 0.77597 0.80012 0.81281 0.85316 0.85432 Alpha virt. eigenvalues -- 0.87674 0.88121 0.90222 0.90501 0.91562 Alpha virt. eigenvalues -- 0.93238 0.93606 0.96687 0.99369 1.03806 Alpha virt. eigenvalues -- 1.05970 1.09298 1.14094 1.25507 1.29177 Alpha virt. eigenvalues -- 1.34931 1.41907 1.45094 1.51420 1.57450 Alpha virt. eigenvalues -- 1.65382 1.70484 1.75712 1.76545 1.79703 Alpha virt. eigenvalues -- 1.80637 1.82461 1.85894 1.86762 1.89108 Alpha virt. eigenvalues -- 1.94746 1.97825 2.00226 2.03453 2.08252 Alpha virt. eigenvalues -- 2.11522 2.13319 2.15655 2.20667 2.25106 Alpha virt. eigenvalues -- 2.33006 2.35436 2.38686 2.43616 2.47580 Alpha virt. eigenvalues -- 2.53059 2.60873 2.67154 2.69372 2.70701 Alpha virt. eigenvalues -- 2.74538 2.90147 3.03141 3.12556 3.94046 Alpha virt. eigenvalues -- 4.05761 4.16012 4.23798 4.39074 4.57300 Alpha virt. eigenvalues -- 4.64629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293197 0.617610 0.335298 -0.022141 -0.044442 -0.024987 2 O 0.617610 8.050642 -0.077473 0.000456 0.002727 0.001777 3 C 0.335298 -0.077473 5.330851 0.355589 0.310820 0.364589 4 H -0.022141 0.000456 0.355589 0.558902 -0.031657 -0.029037 5 C -0.044442 0.002727 0.310820 -0.031657 5.096701 -0.026801 6 H -0.024987 0.001777 0.364589 -0.029037 -0.026801 0.544992 7 H 0.002581 -0.000054 -0.023816 -0.006255 0.363505 0.001058 8 H 0.001943 -0.000024 -0.035862 0.004724 0.373666 -0.007321 9 N 0.300604 -0.084976 -0.152518 -0.000580 -0.037312 0.003881 10 H -0.014452 0.004844 0.010750 -0.000347 0.004677 -0.000133 11 C -0.037452 0.003237 -0.046740 0.001980 0.368532 0.004167 12 H 0.001511 0.000025 -0.002822 0.002386 -0.044879 -0.000288 13 C 0.000900 -0.000073 0.003971 -0.000135 -0.037136 -0.000039 14 H 0.000450 -0.000011 -0.000023 0.000011 -0.007580 -0.000027 15 H -0.000025 0.000001 0.000089 0.000002 -0.003604 -0.000006 16 H -0.000023 0.000000 -0.000197 0.000005 0.004546 0.000003 7 8 9 10 11 12 1 C 0.002581 0.001943 0.300604 -0.014452 -0.037452 0.001511 2 O -0.000054 -0.000024 -0.084976 0.004844 0.003237 0.000025 3 C -0.023816 -0.035862 -0.152518 0.010750 -0.046740 -0.002822 4 H -0.006255 0.004724 -0.000580 -0.000347 0.001980 0.002386 5 C 0.363505 0.373666 -0.037312 0.004677 0.368532 -0.044879 6 H 0.001058 -0.007321 0.003881 -0.000133 0.004167 -0.000288 7 H 0.570838 -0.032203 0.003607 -0.000084 -0.028168 -0.003291 8 H -0.032203 0.573641 -0.000223 -0.000209 -0.037788 0.005727 9 N 0.003607 -0.000223 7.122915 0.290787 0.256983 -0.055400 10 H -0.000084 -0.000209 0.290787 0.410224 -0.029513 -0.000691 11 C -0.028168 -0.037788 0.256983 -0.029513 4.793725 0.380133 12 H -0.003291 0.005727 -0.055400 -0.000691 0.380133 0.634780 13 C -0.000043 -0.008174 -0.056768 -0.000392 0.386130 -0.057956 14 H 0.000044 0.006535 0.001333 -0.000134 -0.032543 0.005944 15 H 0.001542 0.000331 0.004280 -0.000063 -0.026158 0.000546 16 H -0.000158 0.000123 -0.003149 0.002110 -0.028150 -0.003604 13 14 15 16 1 C 0.000900 0.000450 -0.000025 -0.000023 2 O -0.000073 -0.000011 0.000001 0.000000 3 C 0.003971 -0.000023 0.000089 -0.000197 4 H -0.000135 0.000011 0.000002 0.000005 5 C -0.037136 -0.007580 -0.003604 0.004546 6 H -0.000039 -0.000027 -0.000006 0.000003 7 H -0.000043 0.000044 0.001542 -0.000158 8 H -0.008174 0.006535 0.000331 0.000123 9 N -0.056768 0.001333 0.004280 -0.003149 10 H -0.000392 -0.000134 -0.000063 0.002110 11 C 0.386130 -0.032543 -0.026158 -0.028150 12 H -0.057956 0.005944 0.000546 -0.003604 13 C 5.121555 0.367485 0.362904 0.370973 14 H 0.367485 0.556655 -0.024926 -0.030372 15 H 0.362904 -0.024926 0.553550 -0.028635 16 H 0.370973 -0.030372 -0.028635 0.566053 Mulliken atomic charges: 1 1 C 0.589428 2 O -0.518708 3 C -0.372505 4 H 0.166096 5 C -0.291763 6 H 0.168172 7 H 0.150896 8 H 0.155116 9 N -0.593463 10 H 0.322625 11 C 0.071627 12 H 0.137877 13 C -0.453203 14 H 0.157158 15 H 0.160172 16 H 0.150476 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.589428 2 O -0.518708 3 C -0.038237 4 H 0.000000 5 C 0.014248 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.270838 10 H 0.000000 11 C 0.209504 12 H 0.000000 13 C 0.014603 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.054963 2 O -0.822658 3 C -0.018984 4 H -0.018466 5 C 0.079046 6 H -0.008857 7 H -0.023163 8 H -0.028040 9 N -0.717996 10 H 0.179275 11 C 0.426318 12 H -0.111338 13 C 0.055668 14 H -0.010339 15 H -0.012526 16 H -0.022903 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.054963 2 O -0.822658 3 C -0.046307 4 H 0.000000 5 C 0.027843 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.538721 10 H 0.000000 11 C 0.314980 12 H 0.000000 13 C 0.009900 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 783.8422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1431 Y= 0.9694 Z= 0.7677 Tot= 4.3237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7726 YY= -39.4038 ZZ= -41.5974 XY= 4.3171 XZ= 0.5264 YZ= -0.9476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8480 YY= 4.5208 ZZ= 2.3272 XY= 4.3171 XZ= 0.5264 YZ= -0.9476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3842 YYY= -10.7296 ZZZ= -0.5355 XYY= -0.8026 XXY= 9.1475 XXZ= 2.5040 XZZ= 2.8911 YZZ= -0.0625 YYZ= 2.2528 XYZ= -0.7377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0473 YYYY= -258.7828 ZZZZ= -78.0088 XXXY= 16.6520 XXXZ= 1.2825 YYYX= -1.4646 YYYZ= -3.1014 ZZZX= -0.0148 ZZZY= -0.0163 XXYY= -158.3177 XXZZ= -120.1135 YYZZ= -58.1799 XXYZ= -1.9567 YYXZ= -1.9363 ZZXY= -0.7419 N-N= 3.100788115800D+02 E-N=-1.378470954750D+03 KE= 3.228813564309D+02 Exact polarizability: 72.042 0.924 58.403 -2.150 -0.016 45.923 Approx polarizability: 100.264 -1.918 79.943 -4.986 0.641 67.629 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003641487 -0.000127429 0.000377071 2 8 0.002569592 -0.000785191 -0.000220769 3 6 -0.000125467 -0.000175807 -0.000060195 4 1 0.000005286 0.000038993 0.000139324 5 6 -0.000078042 0.000015606 -0.000000071 6 1 0.000072905 0.000087697 -0.000125242 7 1 0.000028888 -0.000116488 -0.000092264 8 1 0.000012719 -0.000000706 0.000111257 9 7 0.002343802 0.000690561 0.000130999 10 1 -0.000218935 -0.000047498 -0.000156224 11 6 -0.001209442 0.000495757 0.000027691 12 1 0.000198554 -0.000099496 -0.000144036 13 6 -0.000003415 0.000044325 0.000030996 14 1 -0.000076211 0.000026878 0.000013639 15 1 0.000153929 -0.000217614 -0.000044786 16 1 -0.000032673 0.000170412 0.000012609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641487 RMS 0.000774368 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.0788115800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 310.0788115800 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) = -325.945517687 A.U. after 10 cycles Convg = 0.3276D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09978 -14.35185 -10.27497 -10.23973 -10.19914 Alpha occ. eigenvalues -- -10.19649 -10.19039 -1.01890 -0.93186 -0.78516 Alpha occ. eigenvalues -- -0.76061 -0.66201 -0.60158 -0.58288 -0.51411 Alpha occ. eigenvalues -- -0.46783 -0.44149 -0.43077 -0.41796 -0.39549 Alpha occ. eigenvalues -- -0.39106 -0.38710 -0.37742 -0.34684 -0.33067 Alpha occ. eigenvalues -- -0.24810 -0.23328 Alpha virt. eigenvalues -- 0.03854 0.07443 0.10972 0.11117 0.11468 Alpha virt. eigenvalues -- 0.13859 0.15273 0.16213 0.16562 0.18769 Alpha virt. eigenvalues -- 0.20029 0.21306 0.23117 0.26870 0.29020 Alpha virt. eigenvalues -- 0.32522 0.39605 0.49911 0.51585 0.53328 Alpha virt. eigenvalues -- 0.55009 0.55230 0.59513 0.61683 0.62913 Alpha virt. eigenvalues -- 0.63907 0.65816 0.67326 0.70047 0.74854 Alpha virt. eigenvalues -- 0.77476 0.79607 0.81213 0.85110 0.85761 Alpha virt. eigenvalues -- 0.86817 0.87450 0.89927 0.90397 0.91406 Alpha virt. eigenvalues -- 0.92603 0.94039 0.95644 0.98816 1.04288 Alpha virt. eigenvalues -- 1.06127 1.10028 1.14203 1.25729 1.28878 Alpha virt. eigenvalues -- 1.34901 1.41912 1.45056 1.51456 1.57438 Alpha virt. eigenvalues -- 1.65039 1.70483 1.75143 1.76764 1.79806 Alpha virt. eigenvalues -- 1.81211 1.82868 1.85835 1.86957 1.88943 Alpha virt. eigenvalues -- 1.94929 1.97243 2.00032 2.03428 2.08117 Alpha virt. eigenvalues -- 2.11323 2.13320 2.15403 2.20286 2.24469 Alpha virt. eigenvalues -- 2.32469 2.35567 2.38717 2.43518 2.47476 Alpha virt. eigenvalues -- 2.52872 2.60809 2.66965 2.69511 2.70784 Alpha virt. eigenvalues -- 2.74446 2.90548 3.03762 3.12946 3.94080 Alpha virt. eigenvalues -- 4.06401 4.15584 4.23320 4.38911 4.57010 Alpha virt. eigenvalues -- 4.64972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296222 0.620381 0.333917 -0.021832 -0.042619 -0.023970 2 O 0.620381 8.027473 -0.076778 0.000319 0.002758 0.001595 3 C 0.333917 -0.076778 5.330183 0.358060 0.309878 0.366772 4 H -0.021832 0.000319 0.358060 0.547610 -0.032499 -0.027100 5 C -0.042619 0.002758 0.309878 -0.032499 5.099696 -0.027349 6 H -0.023970 0.001595 0.366772 -0.027100 -0.027349 0.529939 7 H 0.002509 -0.000055 -0.023157 -0.006295 0.360989 0.001051 8 H 0.001870 -0.000021 -0.035305 0.004680 0.372322 -0.007186 9 N 0.289982 -0.084402 -0.154743 -0.000385 -0.038847 0.003805 10 H -0.012736 0.005074 0.010818 -0.000344 0.004670 -0.000135 11 C -0.038076 0.003260 -0.047205 0.001898 0.369153 0.004160 12 H 0.001651 0.000032 -0.002857 0.002352 -0.044460 -0.000284 13 C 0.000781 -0.000072 0.004008 -0.000137 -0.035898 -0.000039 14 H 0.000446 -0.000011 -0.000039 0.000011 -0.007262 -0.000027 15 H -0.000014 0.000001 0.000090 0.000002 -0.003826 -0.000007 16 H -0.000026 0.000000 -0.000190 0.000005 0.004535 0.000003 7 8 9 10 11 12 1 C 0.002509 0.001870 0.289982 -0.012736 -0.038076 0.001651 2 O -0.000055 -0.000021 -0.084402 0.005074 0.003260 0.000032 3 C -0.023157 -0.035305 -0.154743 0.010818 -0.047205 -0.002857 4 H -0.006295 0.004680 -0.000385 -0.000344 0.001898 0.002352 5 C 0.360989 0.372322 -0.038847 0.004670 0.369153 -0.044460 6 H 0.001051 -0.007186 0.003805 -0.000135 0.004160 -0.000284 7 H 0.583293 -0.033716 0.003675 -0.000080 -0.028936 -0.003361 8 H -0.033716 0.581561 -0.000126 -0.000211 -0.038171 0.005863 9 N 0.003675 -0.000126 7.132294 0.289692 0.264812 -0.055290 10 H -0.000080 -0.000211 0.289692 0.410671 -0.030317 -0.000673 11 C -0.028936 -0.038171 0.264812 -0.030317 4.787711 0.378078 12 H -0.003361 0.005863 -0.055290 -0.000673 0.378078 0.644186 13 C -0.000168 -0.008917 -0.057190 -0.000459 0.381840 -0.061459 14 H 0.000046 0.006617 0.001963 -0.000118 -0.031474 0.006057 15 H 0.001702 0.000394 0.004418 -0.000060 -0.026177 0.000974 16 H -0.000170 0.000140 -0.003202 0.002075 -0.027867 -0.003551 13 14 15 16 1 C 0.000781 0.000446 -0.000014 -0.000026 2 O -0.000072 -0.000011 0.000001 0.000000 3 C 0.004008 -0.000039 0.000090 -0.000190 4 H -0.000137 0.000011 0.000002 0.000005 5 C -0.035898 -0.007262 -0.003826 0.004535 6 H -0.000039 -0.000027 -0.000007 0.000003 7 H -0.000168 0.000046 0.001702 -0.000170 8 H -0.008917 0.006617 0.000394 0.000140 9 N -0.057190 0.001963 0.004418 -0.003202 10 H -0.000459 -0.000118 -0.000060 0.002075 11 C 0.381840 -0.031474 -0.026177 -0.027867 12 H -0.061459 0.006057 0.000974 -0.003551 13 C 5.136678 0.365978 0.357584 0.369434 14 H 0.365978 0.557390 -0.025673 -0.030731 15 H 0.357584 -0.025673 0.577614 -0.030857 16 H 0.369434 -0.030731 -0.030857 0.577399 Mulliken atomic charges: 1 1 C 0.591516 2 O -0.499554 3 C -0.373452 4 H 0.173655 5 C -0.291241 6 H 0.178771 7 H 0.142671 8 H 0.150205 9 N -0.596456 10 H 0.322134 11 C 0.077311 12 H 0.132741 13 C -0.451965 14 H 0.156828 15 H 0.143835 16 H 0.143002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.591516 2 O -0.499554 3 C -0.021026 4 H 0.000000 5 C 0.001635 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.274322 10 H 0.000000 11 C 0.210052 12 H 0.000000 13 C -0.008300 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.052665 2 O -0.794684 3 C -0.024503 4 H -0.010814 5 C 0.083961 6 H 0.001341 7 H -0.031161 8 H -0.033148 9 N -0.722705 10 H 0.178137 11 C 0.428132 12 H -0.117737 13 C 0.062176 14 H -0.011797 15 H -0.028417 16 H -0.031445 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.052665 2 O -0.794684 3 C -0.033976 4 H 0.000000 5 C 0.019653 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.544569 10 H 0.000000 11 C 0.310395 12 H 0.000000 13 C -0.009483 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 784.0539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4500 Y= 0.9770 Z= 0.7469 Tot= 3.6626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9925 YY= -39.4273 ZZ= -41.6388 XY= 4.2898 XZ= 0.5069 YZ= -0.9425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9729 YY= 4.5923 ZZ= 2.3807 XY= 4.2898 XZ= 0.5069 YZ= -0.9425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.5968 YYY= -10.5962 ZZZ= -0.5651 XYY= 0.3824 XXY= 9.1364 XXZ= 2.4336 XZZ= 3.4175 YZZ= 0.0003 YYZ= 2.1853 XYZ= -0.7062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.0501 YYYY= -259.1342 ZZZZ= -78.2552 XXXY= 15.1172 XXXZ= 0.7499 YYYX= -1.0564 YYYZ= -3.1944 ZZZX= 0.0064 ZZZY= 0.0417 XXYY= -158.5293 XXZZ= -120.4058 YYZZ= -58.1451 XXYZ= -1.9872 YYXZ= -1.9630 ZZXY= -0.6139 N-N= 3.100788115800D+02 E-N=-1.378408282710D+03 KE= 3.228785810460D+02 Exact polarizability: 72.280 0.673 58.556 -2.179 0.029 45.986 Approx polarizability: 100.619 -2.528 80.199 -5.052 0.741 67.732 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003665113 0.000187611 -0.000421879 2 8 -0.002530439 0.000784103 0.000239387 3 6 0.000121992 0.000132340 0.000068780 4 1 0.000002397 -0.000012021 -0.000147193 5 6 0.000075250 -0.000054328 0.000004426 6 1 -0.000043638 -0.000068678 0.000106827 7 1 -0.000057998 0.000130971 0.000097438 8 1 -0.000007403 -0.000002616 -0.000110313 9 7 -0.002453928 -0.000716337 -0.000106334 10 1 0.000251054 0.000041052 0.000159780 11 6 0.001254753 -0.000460344 -0.000031223 12 1 -0.000200586 0.000101832 0.000160405 13 6 0.000000309 -0.000059218 -0.000056779 14 1 0.000080809 -0.000037615 -0.000017151 15 1 -0.000180723 0.000217215 0.000048647 16 1 0.000023040 -0.000183968 0.000005182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003665113 RMS 0.000783701 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.0788115800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 310.0788115800 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) = -325.947592259 A.U. after 10 cycles Convg = 0.1970D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10186 -14.35120 -10.27697 -10.23727 -10.20064 Alpha occ. eigenvalues -- -10.19515 -10.18889 -1.02081 -0.93162 -0.78562 Alpha occ. eigenvalues -- -0.75840 -0.66040 -0.60087 -0.58369 -0.51296 Alpha occ. eigenvalues -- -0.46789 -0.44006 -0.43113 -0.41606 -0.39559 Alpha occ. eigenvalues -- -0.39044 -0.38618 -0.37716 -0.34549 -0.33271 Alpha occ. eigenvalues -- -0.24823 -0.23548 Alpha virt. eigenvalues -- 0.03615 0.07716 0.10934 0.11330 0.11748 Alpha virt. eigenvalues -- 0.14465 0.15585 0.16268 0.16607 0.19076 Alpha virt. eigenvalues -- 0.19809 0.21132 0.23272 0.26920 0.28909 Alpha virt. eigenvalues -- 0.32330 0.39535 0.50050 0.51794 0.53467 Alpha virt. eigenvalues -- 0.55251 0.55368 0.59221 0.61788 0.62733 Alpha virt. eigenvalues -- 0.63873 0.65740 0.67341 0.69982 0.74814 Alpha virt. eigenvalues -- 0.77540 0.79776 0.81259 0.85068 0.85218 Alpha virt. eigenvalues -- 0.87312 0.87877 0.90047 0.90439 0.91604 Alpha virt. eigenvalues -- 0.92785 0.93529 0.96232 0.99080 1.04076 Alpha virt. eigenvalues -- 1.06096 1.09769 1.14128 1.25668 1.28985 Alpha virt. eigenvalues -- 1.34989 1.41935 1.45023 1.51445 1.57380 Alpha virt. eigenvalues -- 1.65122 1.70434 1.75481 1.76623 1.79650 Alpha virt. eigenvalues -- 1.80990 1.82710 1.85842 1.86784 1.88964 Alpha virt. eigenvalues -- 1.94805 1.97522 1.99977 2.03436 2.08098 Alpha virt. eigenvalues -- 2.11376 2.13331 2.15448 2.20519 2.24805 Alpha virt. eigenvalues -- 2.32763 2.35447 2.38550 2.43446 2.47467 Alpha virt. eigenvalues -- 2.52922 2.60749 2.67050 2.69470 2.70746 Alpha virt. eigenvalues -- 2.74435 2.90424 3.03521 3.12795 3.94191 Alpha virt. eigenvalues -- 4.06142 4.15680 4.23525 4.38884 4.57111 Alpha virt. eigenvalues -- 4.64718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291751 0.619943 0.331707 -0.021741 -0.043798 -0.024033 2 O 0.619943 8.034359 -0.077213 0.000429 0.002699 0.001791 3 C 0.331707 -0.077213 5.338188 0.355668 0.310251 0.364224 4 H -0.021741 0.000429 0.355668 0.559351 -0.032047 -0.029098 5 C -0.043798 0.002699 0.310251 -0.032047 5.102136 -0.027210 6 H -0.024033 0.001791 0.364224 -0.029098 -0.027210 0.545064 7 H 0.002568 -0.000055 -0.023893 -0.006409 0.360006 0.001095 8 H 0.001904 -0.000021 -0.035499 0.004786 0.371831 -0.007414 9 N 0.297298 -0.084607 -0.155061 -0.000480 -0.037821 0.003850 10 H -0.013569 0.004689 0.010616 -0.000337 0.004633 -0.000133 11 C -0.036840 0.003272 -0.047273 0.001904 0.368883 0.004185 12 H 0.001604 0.000030 -0.002965 0.002409 -0.045309 -0.000293 13 C 0.000802 -0.000072 0.004011 -0.000140 -0.036708 -0.000037 14 H 0.000454 -0.000011 -0.000035 0.000011 -0.007626 -0.000027 15 H -0.000024 0.000001 0.000093 0.000002 -0.003759 -0.000007 16 H -0.000019 0.000000 -0.000190 0.000005 0.004500 0.000003 7 8 9 10 11 12 1 C 0.002568 0.001904 0.297298 -0.013569 -0.036840 0.001604 2 O -0.000055 -0.000021 -0.084607 0.004689 0.003272 0.000030 3 C -0.023893 -0.035499 -0.155061 0.010616 -0.047273 -0.002965 4 H -0.006409 0.004786 -0.000480 -0.000337 0.001904 0.002409 5 C 0.360006 0.371831 -0.037821 0.004633 0.368883 -0.045309 6 H 0.001095 -0.007414 0.003850 -0.000133 0.004185 -0.000293 7 H 0.588466 -0.033895 0.003671 -0.000082 -0.028577 -0.003266 8 H -0.033895 0.580991 -0.000130 -0.000203 -0.037426 0.005848 9 N 0.003671 -0.000130 7.122183 0.292420 0.262173 -0.055156 10 H -0.000082 -0.000203 0.292420 0.401382 -0.029620 -0.000654 11 C -0.028577 -0.037426 0.262173 -0.029620 4.786824 0.378695 12 H -0.003266 0.005848 -0.055156 -0.000654 0.378695 0.640366 13 C -0.000109 -0.008545 -0.057195 -0.000423 0.384775 -0.059568 14 H 0.000052 0.006662 0.001574 -0.000127 -0.031928 0.005986 15 H 0.001662 0.000366 0.004412 -0.000057 -0.026621 0.000745 16 H -0.000165 0.000123 -0.003126 0.001997 -0.027585 -0.003557 13 14 15 16 1 C 0.000802 0.000454 -0.000024 -0.000019 2 O -0.000072 -0.000011 0.000001 0.000000 3 C 0.004011 -0.000035 0.000093 -0.000190 4 H -0.000140 0.000011 0.000002 0.000005 5 C -0.036708 -0.007626 -0.003759 0.004500 6 H -0.000037 -0.000027 -0.000007 0.000003 7 H -0.000109 0.000052 0.001662 -0.000165 8 H -0.008545 0.006662 0.000366 0.000123 9 N -0.057195 0.001574 0.004412 -0.003126 10 H -0.000423 -0.000127 -0.000057 0.001997 11 C 0.384775 -0.031928 -0.026621 -0.027585 12 H -0.059568 0.005986 0.000745 -0.003557 13 C 5.127622 0.366969 0.358857 0.372393 14 H 0.366969 0.555418 -0.025801 -0.029657 15 H 0.358857 -0.025801 0.572755 -0.029461 16 H 0.372393 -0.029657 -0.029461 0.559491 Mulliken atomic charges: 1 1 C 0.591994 2 O -0.505234 3 C -0.372628 4 H 0.165688 5 C -0.290661 6 H 0.168039 7 H 0.138930 8 H 0.150621 9 N -0.594006 10 H 0.329468 11 C 0.075160 12 H 0.135086 13 C -0.452634 14 H 0.158087 15 H 0.146839 16 H 0.155250 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.591994 2 O -0.505234 3 C -0.038901 4 H 0.000000 5 C -0.001109 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.264538 10 H 0.000000 11 C 0.210246 12 H 0.000000 13 C 0.007542 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.053652 2 O -0.804205 3 C -0.019510 4 H -0.018832 5 C 0.082975 6 H -0.008995 7 H -0.033977 8 H -0.032550 9 N -0.723003 10 H 0.186918 11 C 0.428986 12 H -0.115004 13 C 0.057642 14 H -0.010106 15 H -0.024207 16 H -0.019783 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.053652 2 O -0.804205 3 C -0.047337 4 H 0.000000 5 C 0.016448 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.536085 10 H 0.000000 11 C 0.313982 12 H 0.000000 13 C 0.003546 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 783.9878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8005 Y= 0.6928 Z= 0.7572 Tot= 3.9366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8347 YY= -39.4864 ZZ= -41.6487 XY= 4.3821 XZ= 0.5188 YZ= -0.9664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8448 YY= 4.5035 ZZ= 2.3413 XY= 4.3821 XZ= 0.5188 YZ= -0.9664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4092 YYY= -12.0262 ZZZ= -0.5608 XYY= -0.3804 XXY= 8.2696 XXZ= 2.4488 XZZ= 3.1100 YZZ= -0.2496 YYZ= 2.2297 XYZ= -0.6882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -714.6183 YYYY= -259.8044 ZZZZ= -78.2399 XXXY= 16.7075 XXXZ= 1.0355 YYYX= -0.8844 YYYZ= -3.3042 ZZZX= 0.0094 ZZZY= -0.0059 XXYY= -158.1059 XXZZ= -120.2696 YYZZ= -58.3416 XXYZ= -1.9717 YYXZ= -1.9200 ZZXY= -0.6459 N-N= 3.100788115800D+02 E-N=-1.378421154999D+03 KE= 3.228781575790D+02 Exact polarizability: 72.278 0.723 58.426 -2.188 0.053 46.011 Approx polarizability: 100.707 -2.354 80.014 -5.063 0.762 67.765 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190946 -0.001827161 -0.000049738 2 8 -0.000404105 0.001281847 0.000029843 3 6 -0.000126993 0.000503678 0.000052348 4 1 -0.000011935 -0.000031943 0.000102310 5 6 0.000219991 -0.000149662 -0.000053270 6 1 0.000091152 -0.000026348 -0.000142835 7 1 -0.000170902 0.000151939 0.000157045 8 1 -0.000006831 -0.000071777 -0.000066007 9 7 0.000065680 0.000861675 0.000124600 10 1 -0.000019696 -0.000239212 -0.000089333 11 6 0.000197459 -0.000465485 -0.000108642 12 1 -0.000002308 0.000034007 0.000040195 13 6 -0.000005084 -0.000176099 0.000015497 14 1 0.000018456 -0.000105371 0.000033768 15 1 -0.000120086 0.000040072 0.000074117 16 1 0.000084256 0.000219839 -0.000119898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827161 RMS 0.000378920 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.0788115800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 310.0788115800 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) = -325.949039884 A.U. after 10 cycles Convg = 0.1977D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10356 -14.35372 -10.27766 -10.23693 -10.19461 Alpha occ. eigenvalues -- -10.19152 -10.18944 -1.02251 -0.93292 -0.78322 Alpha occ. eigenvalues -- -0.75806 -0.65906 -0.59932 -0.58371 -0.51209 Alpha occ. eigenvalues -- -0.46674 -0.43903 -0.43097 -0.41567 -0.39383 Alpha occ. eigenvalues -- -0.38930 -0.38487 -0.37753 -0.34359 -0.33009 Alpha occ. eigenvalues -- -0.25044 -0.23679 Alpha virt. eigenvalues -- 0.03620 0.07684 0.11147 0.11340 0.11720 Alpha virt. eigenvalues -- 0.14457 0.15675 0.16580 0.17012 0.19018 Alpha virt. eigenvalues -- 0.20393 0.21577 0.23428 0.27049 0.29211 Alpha virt. eigenvalues -- 0.32275 0.39533 0.50186 0.51975 0.53537 Alpha virt. eigenvalues -- 0.55230 0.55512 0.59516 0.61840 0.63046 Alpha virt. eigenvalues -- 0.64110 0.65882 0.67432 0.69823 0.74966 Alpha virt. eigenvalues -- 0.77546 0.79814 0.81254 0.85444 0.85891 Alpha virt. eigenvalues -- 0.87243 0.87688 0.90102 0.90348 0.91388 Alpha virt. eigenvalues -- 0.93125 0.94075 0.96077 0.99100 1.04044 Alpha virt. eigenvalues -- 1.05987 1.09548 1.14163 1.25571 1.29072 Alpha virt. eigenvalues -- 1.34845 1.41879 1.45124 1.51430 1.57508 Alpha virt. eigenvalues -- 1.65305 1.70532 1.75394 1.76671 1.79859 Alpha virt. eigenvalues -- 1.80870 1.82628 1.85872 1.86940 1.89070 Alpha virt. eigenvalues -- 1.94869 1.97552 2.00269 2.03452 2.08282 Alpha virt. eigenvalues -- 2.11459 2.13306 2.15611 2.20441 2.24761 Alpha virt. eigenvalues -- 2.32716 2.35551 2.38851 2.43688 2.47583 Alpha virt. eigenvalues -- 2.53003 2.60933 2.67096 2.69392 2.70737 Alpha virt. eigenvalues -- 2.74541 2.90272 3.03379 3.12706 3.93937 Alpha virt. eigenvalues -- 4.06020 4.15925 4.23592 4.39090 4.57203 Alpha virt. eigenvalues -- 4.64878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.297676 0.618137 0.337229 -0.022212 -0.043258 -0.024889 2 O 0.618137 8.043684 -0.077046 0.000346 0.002785 0.001583 3 C 0.337229 -0.077046 5.322986 0.357962 0.310673 0.367110 4 H -0.022212 0.000346 0.357962 0.547150 -0.032108 -0.027038 5 C -0.043258 0.002785 0.310673 -0.032108 5.094251 -0.026949 6 H -0.024889 0.001583 0.367110 -0.027038 -0.026949 0.529858 7 H 0.002523 -0.000054 -0.023094 -0.006140 0.364362 0.001013 8 H 0.001909 -0.000023 -0.035674 0.004618 0.374162 -0.007095 9 N 0.293345 -0.084789 -0.152193 -0.000483 -0.038320 0.003835 10 H -0.013623 0.005234 0.010952 -0.000354 0.004710 -0.000135 11 C -0.038690 0.003227 -0.046670 0.001969 0.368685 0.004145 12 H 0.001556 0.000028 -0.002721 0.002330 -0.044012 -0.000278 13 C 0.000882 -0.000073 0.003971 -0.000132 -0.036355 -0.000041 14 H 0.000442 -0.000011 -0.000027 0.000011 -0.007206 -0.000027 15 H -0.000015 0.000001 0.000086 0.000002 -0.003668 -0.000006 16 H -0.000031 0.000000 -0.000197 0.000005 0.004580 0.000003 7 8 9 10 11 12 1 C 0.002523 0.001909 0.293345 -0.013623 -0.038690 0.001556 2 O -0.000054 -0.000023 -0.084789 0.005234 0.003227 0.000028 3 C -0.023094 -0.035674 -0.152193 0.010952 -0.046670 -0.002721 4 H -0.006140 0.004618 -0.000483 -0.000354 0.001969 0.002330 5 C 0.364362 0.374162 -0.038320 0.004710 0.368685 -0.044012 6 H 0.001013 -0.007095 0.003835 -0.000135 0.004145 -0.000278 7 H 0.565838 -0.032023 0.003609 -0.000082 -0.028511 -0.003382 8 H -0.032023 0.574202 -0.000218 -0.000216 -0.038529 0.005742 9 N 0.003609 -0.000218 7.133058 0.287893 0.259708 -0.055534 10 H -0.000082 -0.000216 0.287893 0.419801 -0.030214 -0.000710 11 C -0.028511 -0.038529 0.259708 -0.030214 4.794271 0.379556 12 H -0.003382 0.005742 -0.055534 -0.000710 0.379556 0.638514 13 C -0.000098 -0.008542 -0.056751 -0.000434 0.383518 -0.059808 14 H 0.000038 0.006488 0.001712 -0.000125 -0.032104 0.006011 15 H 0.001580 0.000357 0.004286 -0.000066 -0.025744 0.000760 16 H -0.000163 0.000140 -0.003228 0.002191 -0.028436 -0.003594 13 14 15 16 1 C 0.000882 0.000442 -0.000015 -0.000031 2 O -0.000073 -0.000011 0.000001 0.000000 3 C 0.003971 -0.000027 0.000086 -0.000197 4 H -0.000132 0.000011 0.000002 0.000005 5 C -0.036355 -0.007206 -0.003668 0.004580 6 H -0.000041 -0.000027 -0.000006 0.000003 7 H -0.000098 0.000038 0.001580 -0.000163 8 H -0.008542 0.006488 0.000357 0.000140 9 N -0.056751 0.001712 0.004286 -0.003228 10 H -0.000434 -0.000125 -0.000066 0.002191 11 C 0.383518 -0.032104 -0.025744 -0.028436 12 H -0.059808 0.006011 0.000760 -0.003594 13 C 5.130102 0.366551 0.361846 0.367864 14 H 0.366551 0.558604 -0.024810 -0.031450 15 H 0.361846 -0.024810 0.558166 -0.030006 16 H 0.367864 -0.031450 -0.030006 0.584150 Mulliken atomic charges: 1 1 C 0.589018 2 O -0.513029 3 C -0.373348 4 H 0.174074 5 C -0.292332 6 H 0.178911 7 H 0.154583 8 H 0.154703 9 N -0.595930 10 H 0.315179 11 C 0.073818 12 H 0.135542 13 C -0.452500 14 H 0.155903 15 H 0.157232 16 H 0.138174 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.589018 2 O -0.513029 3 C -0.020363 4 H 0.000000 5 C 0.016955 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.280751 10 H 0.000000 11 C 0.209360 12 H 0.000000 13 C -0.001191 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.054087 2 O -0.813115 3 C -0.024036 4 H -0.010424 5 C 0.080052 6 H 0.001497 7 H -0.020389 8 H -0.028633 9 N -0.717730 10 H 0.170342 11 C 0.425502 12 H -0.114054 13 C 0.060186 14 H -0.012040 15 H -0.016632 16 H -0.034613 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.054087 2 O -0.813115 3 C -0.032962 4 H 0.000000 5 C 0.031030 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.547388 10 H 0.000000 11 C 0.311448 12 H 0.000000 13 C -0.003100 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 783.9082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7928 Y= 1.2545 Z= 0.7572 Tot= 4.0661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9274 YY= -39.3478 ZZ= -41.5873 XY= 4.2244 XZ= 0.5147 YZ= -0.9234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9732 YY= 4.6064 ZZ= 2.3669 XY= 4.2244 XZ= 0.5147 YZ= -0.9234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.5793 YYY= -9.2959 ZZZ= -0.5400 XYY= -0.0376 XXY= 10.0169 XXZ= 2.4882 XZZ= 3.1981 YZZ= 0.1878 YYZ= 2.2070 XYZ= -0.7556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -715.4304 YYYY= -258.1427 ZZZZ= -78.0223 XXXY= 15.0534 XXXZ= 0.9989 YYYX= -1.6372 YYYZ= -2.9907 ZZZX= -0.0175 ZZZY= 0.0319 XXYY= -158.7445 XXZZ= -120.2464 YYZZ= -57.9854 XXYZ= -1.9710 YYXZ= -1.9778 ZZXY= -0.7095 N-N= 3.100788115800D+02 E-N=-1.378457906037D+03 KE= 3.228817549059D+02 Exact polarizability: 72.027 0.875 58.541 -2.143 -0.041 45.897 Approx polarizability: 100.142 -2.089 80.141 -4.976 0.618 67.594 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147605 0.001868102 0.000007047 2 8 0.000394773 -0.001280048 -0.000008629 3 6 0.000108037 -0.000539603 -0.000044546 4 1 0.000016669 0.000063963 -0.000109904 5 6 -0.000210168 0.000109633 0.000049976 6 1 -0.000067724 0.000052029 0.000124824 7 1 0.000142990 -0.000119706 -0.000147858 8 1 0.000013596 0.000072231 0.000068613 9 7 -0.000168767 -0.000868313 -0.000106841 10 1 0.000055912 0.000201348 0.000095610 11 6 -0.000163070 0.000491685 0.000110240 12 1 0.000008139 -0.000028547 -0.000028362 13 6 0.000004136 0.000183818 -0.000039411 14 1 -0.000015047 0.000089327 -0.000036461 15 1 0.000118175 -0.000042851 -0.000072056 16 1 -0.000090046 -0.000253069 0.000137758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868102 RMS 0.000383556 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.0788115800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 310.0788115800 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) = -325.947730668 A.U. after 9 cycles Convg = 0.7629D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10274 -14.35277 -10.27739 -10.23790 -10.19740 Alpha occ. eigenvalues -- -10.19243 -10.18951 -1.02170 -0.93255 -0.78446 Alpha occ. eigenvalues -- -0.75822 -0.65953 -0.60022 -0.58398 -0.51302 Alpha occ. eigenvalues -- -0.46718 -0.43951 -0.43096 -0.41583 -0.39449 Alpha occ. eigenvalues -- -0.38944 -0.38555 -0.37724 -0.34459 -0.33150 Alpha occ. eigenvalues -- -0.24956 -0.23615 Alpha virt. eigenvalues -- 0.03600 0.07643 0.11091 0.11476 0.11568 Alpha virt. eigenvalues -- 0.14472 0.15647 0.16361 0.16758 0.18974 Alpha virt. eigenvalues -- 0.20127 0.21398 0.23386 0.26985 0.29053 Alpha virt. eigenvalues -- 0.32297 0.39539 0.50116 0.51910 0.53550 Alpha virt. eigenvalues -- 0.55307 0.55351 0.59365 0.61799 0.62883 Alpha virt. eigenvalues -- 0.63957 0.65843 0.67366 0.69887 0.74864 Alpha virt. eigenvalues -- 0.77534 0.79758 0.81282 0.85257 0.85511 Alpha virt. eigenvalues -- 0.87276 0.87743 0.90129 0.90396 0.91454 Alpha virt. eigenvalues -- 0.92993 0.93779 0.96269 0.99073 1.04062 Alpha virt. eigenvalues -- 1.06068 1.09671 1.14111 1.25622 1.29036 Alpha virt. eigenvalues -- 1.34924 1.41892 1.45068 1.51394 1.57438 Alpha virt. eigenvalues -- 1.65222 1.70460 1.75428 1.76632 1.79737 Alpha virt. eigenvalues -- 1.80934 1.82663 1.85851 1.86867 1.89027 Alpha virt. eigenvalues -- 1.94825 1.97538 2.00137 2.03406 2.08195 Alpha virt. eigenvalues -- 2.11426 2.13312 2.15534 2.20485 2.24818 Alpha virt. eigenvalues -- 2.32752 2.35498 2.38706 2.43555 2.47508 Alpha virt. eigenvalues -- 2.52948 2.60829 2.67065 2.69407 2.70726 Alpha virt. eigenvalues -- 2.74470 2.90339 3.03451 3.12739 3.94032 Alpha virt. eigenvalues -- 4.06082 4.15819 4.23587 4.38991 4.57120 Alpha virt. eigenvalues -- 4.64790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.295000 0.619011 0.334311 -0.022468 -0.043422 -0.024009 2 O 0.619011 8.037817 -0.077077 0.000405 0.002724 0.001657 3 C 0.334311 -0.077077 5.330880 0.355202 0.310576 0.366866 4 H -0.022468 0.000405 0.355202 0.563949 -0.032798 -0.028201 5 C -0.043422 0.002724 0.310576 -0.032798 5.097646 -0.026445 6 H -0.024009 0.001657 0.366866 -0.028201 -0.026445 0.528986 7 H 0.002575 -0.000055 -0.023919 -0.006397 0.361320 0.001047 8 H 0.001809 -0.000020 -0.034874 0.004695 0.374831 -0.007074 9 N 0.294763 -0.084587 -0.153830 -0.000435 -0.037807 0.003748 10 H -0.013479 0.004989 0.010837 -0.000354 0.004660 -0.000132 11 C -0.037618 0.003262 -0.047219 0.001980 0.368673 0.004110 12 H 0.001488 0.000029 -0.002767 0.002451 -0.045401 -0.000289 13 C 0.000876 -0.000072 0.003938 -0.000137 -0.036499 -0.000037 14 H 0.000426 -0.000010 -0.000022 0.000011 -0.007225 -0.000026 15 H -0.000024 0.000001 0.000093 0.000002 -0.003807 -0.000006 16 H -0.000020 0.000000 -0.000197 0.000005 0.004569 0.000003 7 8 9 10 11 12 1 C 0.002575 0.001809 0.294763 -0.013479 -0.037618 0.001488 2 O -0.000055 -0.000020 -0.084587 0.004989 0.003262 0.000029 3 C -0.023919 -0.034874 -0.153830 0.010837 -0.047219 -0.002767 4 H -0.006397 0.004695 -0.000435 -0.000354 0.001980 0.002451 5 C 0.361320 0.374831 -0.037807 0.004660 0.368673 -0.045401 6 H 0.001047 -0.007074 0.003748 -0.000132 0.004110 -0.000289 7 H 0.582839 -0.032502 0.003695 -0.000084 -0.029127 -0.003384 8 H -0.032502 0.565736 -0.000217 -0.000205 -0.037494 0.005804 9 N 0.003695 -0.000217 7.127243 0.289992 0.261300 -0.056290 10 H -0.000084 -0.000205 0.289992 0.411718 -0.030066 -0.000682 11 C -0.029127 -0.037494 0.261300 -0.030066 4.792768 0.376272 12 H -0.003384 0.005804 -0.056290 -0.000682 0.376272 0.654343 13 C -0.000120 -0.008228 -0.056843 -0.000447 0.384831 -0.060636 14 H 0.000042 0.006358 0.001524 -0.000127 -0.031634 0.005990 15 H 0.001641 0.000342 0.004382 -0.000063 -0.026483 0.000822 16 H -0.000167 0.000133 -0.003262 0.002102 -0.028289 -0.003608 13 14 15 16 1 C 0.000876 0.000426 -0.000024 -0.000020 2 O -0.000072 -0.000010 0.000001 0.000000 3 C 0.003938 -0.000022 0.000093 -0.000197 4 H -0.000137 0.000011 0.000002 0.000005 5 C -0.036499 -0.007225 -0.003807 0.004569 6 H -0.000037 -0.000026 -0.000006 0.000003 7 H -0.000120 0.000042 0.001641 -0.000167 8 H -0.008228 0.006358 0.000342 0.000133 9 N -0.056843 0.001524 0.004382 -0.003262 10 H -0.000447 -0.000127 -0.000063 0.002102 11 C 0.384831 -0.031634 -0.026483 -0.028289 12 H -0.060636 0.005990 0.000822 -0.003608 13 C 5.127103 0.369041 0.360012 0.369406 14 H 0.369041 0.544560 -0.024698 -0.029955 15 H 0.360012 -0.024698 0.567625 -0.030291 16 H 0.369406 -0.029955 -0.030291 0.575843 Mulliken atomic charges: 1 1 C 0.590780 2 O -0.508073 3 C -0.372798 4 H 0.162091 5 C -0.291596 6 H 0.179801 7 H 0.142594 8 H 0.160907 9 N -0.593375 10 H 0.321340 11 C 0.074734 12 H 0.125858 13 C -0.452186 14 H 0.165746 15 H 0.150452 16 H 0.143725 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590780 2 O -0.508073 3 C -0.030906 4 H 0.000000 5 C 0.011905 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.272035 10 H 0.000000 11 C 0.200591 12 H 0.000000 13 C 0.007737 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.053418 2 O -0.807091 3 C -0.021080 4 H -0.020612 5 C 0.080231 6 H 0.000750 7 H -0.029859 8 H -0.024440 9 N -0.719975 10 H 0.177655 11 C 0.431689 12 H -0.123169 13 C 0.057628 14 H -0.004353 15 H -0.021472 16 H -0.029319 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.053418 2 O -0.807091 3 C -0.040942 4 H 0.000000 5 C 0.025932 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.542320 10 H 0.000000 11 C 0.308520 12 H 0.000000 13 C 0.002483 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 783.9456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7864 Y= 0.9733 Z= 0.5366 Tot= 3.9461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8624 YY= -39.4346 ZZ= -41.6160 XY= 4.2961 XZ= 0.6225 YZ= -1.0243 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8914 YY= 4.5364 ZZ= 2.3550 XY= 4.2961 XZ= 0.6225 YZ= -1.0243 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3835 YYY= -10.6490 ZZZ= -1.1524 XYY= -0.1511 XXY= 9.1259 XXZ= 1.8223 XZZ= 3.0890 YZZ= -0.0413 YYZ= 1.8538 XYZ= -0.8175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -714.9776 YYYY= -259.1997 ZZZZ= -78.1834 XXXY= 15.8587 XXXZ= 1.6447 YYYX= -1.2582 YYYZ= -3.5793 ZZZX= 0.4905 ZZZY= -0.1921 XXYY= -158.4847 XXZZ= -120.0528 YYZZ= -58.1172 XXYZ= -1.9483 YYXZ= -1.9347 ZZXY= -0.6763 N-N= 3.100788115800D+02 E-N=-1.378437008162D+03 KE= 3.228802032127D+02 Exact polarizability: 72.166 0.776 58.525 -2.196 0.064 45.948 Approx polarizability: 100.443 -2.269 80.132 -5.064 0.767 67.667 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378265 0.000025783 -0.000494747 2 8 -0.000203847 0.000076843 0.000762686 3 6 -0.000012520 0.000048806 -0.000275198 4 1 0.000070192 0.000075172 0.000132094 5 6 0.000030863 -0.000119496 -0.000244351 6 1 -0.000075315 -0.000076023 -0.000009239 7 1 -0.000072538 0.000091507 -0.000022078 8 1 0.000087754 0.000010376 0.000226542 9 7 -0.000215333 0.000063238 0.000832262 10 1 -0.000047900 -0.000039688 -0.000555672 11 6 0.000125949 -0.000165300 -0.000727312 12 1 -0.000020812 0.000035281 0.000440114 13 6 0.000059201 0.000038577 -0.000150996 14 1 -0.000089256 -0.000007432 0.000224922 15 1 -0.000024124 0.000051595 -0.000092764 16 1 0.000009422 -0.000109240 -0.000046263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832262 RMS 0.000258978 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 310.0788115800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 310.0788115800 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) = -325.948856750 A.U. after 9 cycles Convg = 0.7517D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 58.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10268 -14.35214 -10.27724 -10.23630 -10.19785 Alpha occ. eigenvalues -- -10.19215 -10.19090 -1.02161 -0.93196 -0.78429 Alpha occ. eigenvalues -- -0.75830 -0.65987 -0.60000 -0.58343 -0.51197 Alpha occ. eigenvalues -- -0.46736 -0.43955 -0.43110 -0.41587 -0.39491 Alpha occ. eigenvalues -- -0.38993 -0.38579 -0.37764 -0.34457 -0.33141 Alpha occ. eigenvalues -- -0.24910 -0.23613 Alpha virt. eigenvalues -- 0.03638 0.07826 0.11015 0.11350 0.11695 Alpha virt. eigenvalues -- 0.14464 0.15555 0.16592 0.16794 0.19070 Alpha virt. eigenvalues -- 0.20104 0.21321 0.23296 0.26980 0.29068 Alpha virt. eigenvalues -- 0.32307 0.39527 0.50125 0.51866 0.53467 Alpha virt. eigenvalues -- 0.55233 0.55469 0.59368 0.61835 0.62893 Alpha virt. eigenvalues -- 0.64020 0.65771 0.67401 0.69917 0.74916 Alpha virt. eigenvalues -- 0.77554 0.79836 0.81236 0.85279 0.85598 Alpha virt. eigenvalues -- 0.87291 0.87825 0.90012 0.90405 0.91493 Alpha virt. eigenvalues -- 0.92928 0.93823 0.96020 0.99105 1.04059 Alpha virt. eigenvalues -- 1.06016 1.09646 1.14178 1.25619 1.29020 Alpha virt. eigenvalues -- 1.34911 1.41922 1.45078 1.51481 1.57450 Alpha virt. eigenvalues -- 1.65205 1.70505 1.75449 1.76665 1.79779 Alpha virt. eigenvalues -- 1.80920 1.82678 1.85863 1.86856 1.89007 Alpha virt. eigenvalues -- 1.94850 1.97541 2.00105 2.03481 2.08184 Alpha virt. eigenvalues -- 2.11416 2.13326 2.15519 2.20476 2.24748 Alpha virt. eigenvalues -- 2.32725 2.35501 2.38695 2.43579 2.47543 Alpha virt. eigenvalues -- 2.52976 2.60855 2.67080 2.69455 2.70756 Alpha virt. eigenvalues -- 2.74504 2.90358 3.03448 3.12762 3.94097 Alpha virt. eigenvalues -- 4.06081 4.15794 4.23523 4.38985 4.57194 Alpha virt. eigenvalues -- 4.64804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.294259 0.619036 0.334922 -0.021500 -0.043652 -0.024936 2 O 0.619036 8.040251 -0.077173 0.000369 0.002760 0.001713 3 C 0.334922 -0.077173 5.329911 0.358353 0.310437 0.364483 4 H -0.021500 0.000369 0.358353 0.542680 -0.031376 -0.027908 5 C -0.043652 0.002760 0.310437 -0.031376 5.098454 -0.027724 6 H -0.024936 0.001713 0.364483 -0.027908 -0.027724 0.545935 7 H 0.002516 -0.000054 -0.023067 -0.006153 0.363203 0.001061 8 H 0.002007 -0.000024 -0.036308 0.004707 0.371011 -0.007436 9 N 0.295844 -0.084788 -0.153429 -0.000527 -0.038354 0.003938 10 H -0.013713 0.004926 0.010730 -0.000337 0.004683 -0.000136 11 C -0.037893 0.003236 -0.046734 0.001894 0.369141 0.004219 12 H 0.001669 0.000029 -0.002910 0.002290 -0.043928 -0.000282 13 C 0.000805 -0.000072 0.004043 -0.000135 -0.036557 -0.000042 14 H 0.000471 -0.000011 -0.000041 0.000011 -0.007616 -0.000028 15 H -0.000015 0.000001 0.000086 0.000002 -0.003623 -0.000007 16 H -0.000030 0.000000 -0.000191 0.000005 0.004511 0.000003 7 8 9 10 11 12 1 C 0.002516 0.002007 0.295844 -0.013713 -0.037893 0.001669 2 O -0.000054 -0.000024 -0.084788 0.004926 0.003236 0.000029 3 C -0.023067 -0.036308 -0.153429 0.010730 -0.046734 -0.002910 4 H -0.006153 0.004707 -0.000527 -0.000337 0.001894 0.002290 5 C 0.363203 0.371011 -0.038354 0.004683 0.369141 -0.043928 6 H 0.001061 -0.007436 0.003938 -0.000136 0.004219 -0.000282 7 H 0.571253 -0.033403 0.003587 -0.000081 -0.027975 -0.003269 8 H -0.033403 0.589683 -0.000128 -0.000214 -0.038467 0.005784 9 N 0.003587 -0.000128 7.127874 0.290518 0.260632 -0.054409 10 H -0.000081 -0.000214 0.290518 0.409162 -0.029761 -0.000680 11 C -0.027975 -0.038467 0.260632 -0.029761 4.788195 0.381732 12 H -0.003269 0.005784 -0.054409 -0.000680 0.381732 0.624904 13 C -0.000086 -0.008871 -0.057115 -0.000408 0.383491 -0.058742 14 H 0.000048 0.006797 0.001769 -0.000125 -0.032398 0.006005 15 H 0.001598 0.000381 0.004315 -0.000061 -0.025876 0.000687 16 H -0.000161 0.000129 -0.003092 0.002081 -0.027733 -0.003544 13 14 15 16 1 C 0.000805 0.000471 -0.000015 -0.000030 2 O -0.000072 -0.000011 0.000001 0.000000 3 C 0.004043 -0.000041 0.000086 -0.000191 4 H -0.000135 0.000011 0.000002 0.000005 5 C -0.036557 -0.007616 -0.003623 0.004511 6 H -0.000042 -0.000028 -0.000007 0.000003 7 H -0.000086 0.000048 0.001598 -0.000161 8 H -0.008871 0.006797 0.000381 0.000129 9 N -0.057115 0.001769 0.004315 -0.003092 10 H -0.000408 -0.000125 -0.000061 0.002081 11 C 0.383491 -0.032398 -0.025876 -0.027733 12 H -0.058742 0.006005 0.000687 -0.003544 13 C 5.130589 0.364258 0.360754 0.371036 14 H 0.364258 0.569750 -0.025912 -0.031144 15 H 0.360754 -0.025912 0.563215 -0.029183 16 H 0.371036 -0.031144 -0.029183 0.567549 Mulliken atomic charges: 1 1 C 0.590211 2 O -0.510199 3 C -0.373113 4 H 0.177623 5 C -0.291370 6 H 0.167145 7 H 0.150983 8 H 0.144351 9 N -0.596636 10 H 0.323417 11 C 0.074299 12 H 0.144665 13 C -0.452946 14 H 0.148165 15 H 0.153639 16 H 0.149764 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590211 2 O -0.510199 3 C -0.028344 4 H 0.000000 5 C 0.003964 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.273218 10 H 0.000000 11 C 0.218965 12 H 0.000000 13 C -0.001378 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.054389 2 O -0.810256 3 C -0.022400 4 H -0.008691 5 C 0.082797 6 H -0.008252 7 H -0.024441 8 H -0.036805 9 N -0.720952 10 H 0.179759 11 C 0.422891 12 H -0.105997 13 C 0.060174 14 H -0.017858 15 H -0.019351 16 H -0.025006 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.054389 2 O -0.810256 3 C -0.039344 4 H 0.000000 5 C 0.021551 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.541194 10 H 0.000000 11 C 0.316894 12 H 0.000000 13 C -0.002041 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 783.9494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8072 Y= 0.9734 Z= 0.9780 Tot= 4.0495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8992 YY= -39.3964 ZZ= -41.6224 XY= 4.3106 XZ= 0.4101 YZ= -0.8658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9265 YY= 4.5762 ZZ= 2.3502 XY= 4.3106 XZ= 0.4101 YZ= -0.8658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.6096 YYY= -10.6767 ZZZ= 0.0517 XYY= -0.2701 XXY= 9.1589 XXZ= 3.1163 XZZ= 3.2220 YZZ= -0.0213 YYZ= 2.5847 XYZ= -0.6266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -715.0565 YYYY= -258.7152 ZZZZ= -78.0947 XXXY= 15.9069 XXXZ= 0.3836 YYYX= -1.2623 YYYZ= -2.7165 ZZZX= -0.5015 ZZZY= 0.2174 XXYY= -158.3566 XXZZ= -120.4704 YYZZ= -58.2107 XXYZ= -1.9965 YYXZ= -1.9666 ZZXY= -0.6803 N-N= 3.100788115800D+02 E-N=-1.378442050432D+03 KE= 3.228796463310D+02 Exact polarizability: 72.137 0.821 58.430 -2.133 -0.050 45.962 Approx polarizability: 100.399 -2.176 80.001 -4.973 0.614 67.698 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341607 0.000021078 0.000452650 2 8 0.000192437 -0.000064833 -0.000744458 3 6 -0.000003540 -0.000095560 0.000273945 4 1 -0.000065049 -0.000047000 -0.000126894 5 6 -0.000025369 0.000078728 0.000267177 6 1 0.000096760 0.000094215 -0.000013607 7 1 0.000050285 -0.000077943 0.000028523 8 1 -0.000082116 -0.000011273 -0.000244312 9 7 0.000112679 -0.000090422 -0.000808277 10 1 0.000082042 0.000037525 0.000559786 11 6 -0.000076819 0.000196702 0.000695518 12 1 0.000022125 -0.000030413 -0.000396898 13 6 -0.000072080 -0.000040902 0.000153250 14 1 0.000093900 -0.000007250 -0.000252405 15 1 0.000025225 -0.000061564 0.000093144 16 1 -0.000008871 0.000098913 0.000062857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808277 RMS 0.000250402 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= 1.5724097068D-04 Isotropic polarizability= 58.86 Bohr**3. 1 2 3 1 0.721537D+02 2 0.798332D+00 0.584789D+02 3 -0.216463D+01 0.629748D-02 0.459538D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.7652932963D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 7.0094546545D-04 Max difference in off-diagonal hyperpolarizabilities= 1.3210793245D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.631518D+02 K= 2 block: 1 2 1 0.662947D+02 2 -0.403824D+02 -0.303216D+02 K= 3 block: 1 2 3 1 0.764025D+01 2 -0.119576D+02 0.249407D+02 3 -0.164696D+02 0.301231D+02 -0.369925D+01 Full mass-weighted force constant matrix: Low frequencies --- -15.6532 -11.1885 -0.0013 -0.0011 0.0003 15.3301 Low frequencies --- 111.5548 149.6130 243.6273 Diagonal vibrational polarizability: 10.7155114 4.4150932 10.8377338 Diagonal vibrational hyperpolarizability: -15.0451782 11.1728904 12.8011160 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 -- 111.5404 149.5946 243.6267 Red. masses -- 4.7372 1.9147 1.1199 Frc consts -- 0.0347 0.0252 0.0392 IR Inten -- 0.3109 0.6851 0.1850 Raman Activ -- 0.7203 0.3436 0.0755 Depolar (P) -- 0.7487 0.7059 0.7113 Depolar (U) -- 0.8563 0.8276 0.8313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.00 0.01 2 8 0.06 0.03 0.24 0.01 -0.01 0.10 -0.02 -0.03 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 -0.19 0.02 0.01 0.00 4 1 -0.06 -0.03 0.03 0.27 0.17 -0.35 0.00 0.00 0.01 5 6 0.00 -0.02 -0.07 -0.03 0.03 0.16 0.01 0.03 -0.03 6 1 0.03 0.03 0.04 -0.18 -0.15 -0.42 0.04 0.00 0.02 7 1 -0.04 -0.04 -0.08 0.11 -0.05 0.40 0.02 0.05 -0.05 8 1 0.03 -0.05 -0.08 -0.27 0.24 0.24 0.04 0.01 -0.03 9 7 -0.01 -0.03 -0.38 0.00 -0.01 -0.02 -0.01 0.03 0.02 10 1 0.03 -0.01 -0.22 0.04 0.00 0.08 -0.04 0.03 0.00 11 6 0.05 -0.03 -0.07 0.00 -0.04 0.03 -0.01 0.04 -0.01 12 1 0.31 -0.09 -0.03 -0.03 -0.15 0.03 -0.02 0.05 -0.01 13 6 -0.12 0.05 0.22 0.02 0.02 -0.06 0.02 -0.05 0.00 14 1 -0.41 0.14 0.18 0.05 0.16 -0.07 -0.16 0.43 -0.05 15 1 -0.05 0.05 0.51 0.00 -0.02 0.00 -0.16 -0.40 0.45 16 1 -0.04 0.02 0.22 0.02 -0.03 -0.20 0.40 -0.30 -0.35 4 5 6 A A A Frequencies -- 297.5805 446.2140 484.8376 Red. masses -- 2.3917 2.6435 1.9353 Frc consts -- 0.1248 0.3101 0.2680 IR Inten -- 1.3350 14.5857 32.0229 Raman Activ -- 0.4662 2.4434 2.7788 Depolar (P) -- 0.7310 0.4688 0.5754 Depolar (U) -- 0.8446 0.6384 0.7304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.04 -0.04 0.06 -0.07 -0.06 -0.09 2 8 0.07 0.11 -0.03 0.10 0.09 -0.03 0.03 0.14 0.02 3 6 -0.05 -0.04 -0.02 0.08 -0.06 0.00 0.00 -0.11 -0.01 4 1 -0.08 -0.01 -0.02 0.17 0.02 -0.06 -0.03 -0.38 0.11 5 6 -0.02 -0.12 -0.05 0.07 0.07 0.02 0.04 0.06 0.00 6 1 -0.05 -0.03 -0.02 0.09 -0.19 -0.08 0.13 0.00 0.17 7 1 -0.09 -0.10 -0.15 0.18 -0.01 0.23 0.14 0.05 0.09 8 1 0.00 -0.25 -0.07 0.05 0.36 0.06 0.00 0.15 0.02 9 7 0.05 -0.09 0.10 0.01 -0.01 0.10 -0.08 -0.09 -0.03 10 1 0.10 -0.08 0.17 -0.12 -0.07 -0.26 -0.02 0.04 0.78 11 6 0.01 -0.09 0.03 -0.08 0.01 -0.16 0.00 0.06 0.01 12 1 -0.02 -0.07 0.02 -0.18 0.04 -0.18 0.03 0.09 0.01 13 6 -0.07 0.20 -0.03 -0.21 -0.07 0.00 0.04 -0.01 0.00 14 1 -0.20 0.58 -0.07 -0.50 -0.21 -0.02 0.12 -0.04 0.01 15 1 0.05 0.25 0.29 -0.16 -0.06 0.14 -0.04 -0.09 -0.06 16 1 -0.20 0.11 -0.36 -0.12 -0.02 0.22 0.14 -0.03 0.01 7 8 9 A A A Frequencies -- 503.7199 568.9103 618.5373 Red. masses -- 1.7930 2.2040 2.9978 Frc consts -- 0.2680 0.4203 0.6758 IR Inten -- 30.8894 46.7726 10.0642 Raman Activ -- 3.2782 1.3432 3.8712 Depolar (P) -- 0.4477 0.7427 0.4565 Depolar (U) -- 0.6185 0.8524 0.6269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.09 -0.03 0.08 0.13 -0.02 -0.04 0.23 2 8 0.00 0.13 -0.02 -0.09 0.04 -0.06 -0.06 -0.02 -0.08 3 6 0.01 -0.08 -0.01 0.13 0.07 0.03 -0.10 0.02 0.04 4 1 0.12 0.12 -0.13 0.30 0.33 -0.14 -0.16 0.32 -0.07 5 6 0.04 -0.02 -0.01 0.12 -0.07 0.03 -0.08 0.09 -0.06 6 1 0.02 -0.33 -0.18 0.02 -0.19 -0.23 -0.01 -0.25 -0.09 7 1 0.04 0.07 -0.14 0.01 0.00 -0.17 -0.08 -0.14 0.29 8 1 0.07 -0.16 -0.04 0.26 -0.23 -0.02 -0.19 0.43 0.01 9 7 -0.08 -0.03 -0.03 -0.04 -0.01 -0.09 0.03 -0.12 -0.02 10 1 -0.31 -0.13 -0.69 0.21 0.09 0.60 0.01 -0.07 0.28 11 6 0.00 0.04 0.08 -0.03 -0.06 0.02 0.13 0.00 -0.16 12 1 0.04 0.04 0.08 -0.04 -0.11 0.02 0.15 0.11 -0.16 13 6 0.08 0.01 0.01 -0.06 -0.04 -0.02 0.13 0.05 0.04 14 1 0.23 0.03 0.03 -0.04 -0.05 -0.02 -0.09 0.01 0.02 15 1 0.00 -0.06 -0.09 -0.08 -0.05 -0.04 0.22 0.11 0.19 16 1 0.12 -0.02 -0.04 -0.06 -0.04 -0.03 0.13 0.08 0.14 10 11 12 A A A Frequencies -- 661.4838 820.4781 846.0755 Red. masses -- 4.3941 1.6481 3.9545 Frc consts -- 1.1328 0.6537 1.6679 IR Inten -- 20.2665 4.1855 1.6998 Raman Activ -- 4.4328 0.6303 11.7210 Depolar (P) -- 0.2403 0.7270 0.1415 Depolar (U) -- 0.3874 0.8419 0.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.10 0.16 -0.01 -0.07 -0.10 -0.01 -0.09 -0.03 2 8 0.25 -0.08 -0.10 0.04 -0.01 0.02 0.04 -0.02 0.00 3 6 -0.08 -0.07 0.03 -0.04 0.07 0.08 0.04 0.25 -0.01 4 1 -0.12 0.23 -0.07 0.38 0.15 -0.11 -0.02 0.20 0.03 5 6 -0.15 0.03 0.00 -0.02 0.00 0.09 0.02 0.26 -0.06 6 1 -0.17 -0.15 -0.09 -0.40 0.02 -0.22 0.18 0.20 0.05 7 1 -0.05 0.18 -0.14 -0.37 0.02 -0.25 -0.10 0.28 -0.17 8 1 -0.14 -0.13 -0.01 0.35 -0.24 -0.04 0.02 0.10 -0.08 9 7 -0.04 0.08 -0.14 -0.02 -0.06 0.03 0.01 -0.26 0.01 10 1 -0.16 0.17 0.49 -0.16 -0.05 0.09 0.02 -0.29 -0.14 11 6 -0.13 0.14 0.11 0.01 0.06 -0.08 0.00 -0.06 0.13 12 1 -0.03 0.06 0.13 -0.07 0.01 -0.09 0.18 -0.03 0.15 13 6 -0.08 0.00 -0.02 0.04 0.03 -0.01 -0.12 -0.06 0.00 14 1 0.21 0.02 0.01 -0.15 -0.11 -0.02 0.24 0.11 0.03 15 1 -0.24 -0.13 -0.23 0.01 -0.04 0.08 -0.17 -0.05 -0.23 16 1 0.01 -0.06 -0.12 0.21 0.06 0.19 -0.27 -0.13 -0.30 13 14 15 A A A Frequencies -- 918.0708 962.6493 983.1370 Red. masses -- 2.0792 1.9237 1.4515 Frc consts -- 1.0325 1.0503 0.8266 IR Inten -- 5.7371 6.2202 1.9491 Raman Activ -- 0.5362 4.9900 1.3357 Depolar (P) -- 0.5497 0.3165 0.7080 Depolar (U) -- 0.7095 0.4808 0.8290 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 -0.01 0.06 -0.01 -0.01 0.00 -0.07 2 8 0.04 0.00 -0.01 -0.05 -0.01 0.01 0.01 0.00 0.01 3 6 0.04 0.16 -0.05 -0.11 -0.06 0.03 0.08 0.00 0.09 4 1 -0.31 0.15 0.08 -0.05 0.07 -0.05 0.31 0.10 -0.04 5 6 0.08 -0.18 0.00 0.07 -0.04 0.01 -0.07 -0.06 -0.07 6 1 0.02 0.42 0.11 -0.28 -0.05 -0.08 -0.03 -0.18 -0.11 7 1 0.12 -0.37 0.33 0.19 -0.01 0.06 -0.23 -0.34 0.22 8 1 -0.20 0.10 0.10 0.11 0.08 0.01 0.01 0.31 -0.05 9 7 -0.12 -0.05 0.01 0.13 -0.07 -0.01 -0.02 0.03 0.02 10 1 -0.29 -0.06 -0.03 0.39 -0.09 -0.12 -0.02 0.03 0.03 11 6 -0.02 0.03 -0.02 0.01 0.10 0.00 0.00 0.01 -0.03 12 1 -0.06 0.14 -0.02 0.20 0.18 0.02 0.23 0.35 -0.01 13 6 0.00 0.06 0.00 -0.10 0.07 0.00 -0.03 -0.03 0.06 14 1 0.07 -0.09 0.02 0.20 -0.10 0.05 0.34 0.19 0.09 15 1 -0.18 -0.15 -0.07 -0.46 -0.28 -0.30 -0.02 0.04 -0.16 16 1 0.28 0.01 0.11 0.29 -0.05 0.00 -0.21 -0.10 -0.27 16 17 18 A A A Frequencies -- 1014.4380 1080.8998 1119.3220 Red. masses -- 1.7713 2.2384 1.7432 Frc consts -- 1.0740 1.5408 1.2868 IR Inten -- 1.3443 5.3941 2.4841 Raman Activ -- 5.2044 2.9636 1.7929 Depolar (P) -- 0.6360 0.7065 0.6386 Depolar (U) -- 0.7775 0.8280 0.7794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.02 -0.04 0.08 -0.03 -0.03 -0.12 2 8 -0.02 0.01 0.00 -0.03 0.02 -0.01 0.01 0.00 0.02 3 6 0.16 0.00 -0.03 -0.02 0.00 -0.09 -0.01 0.01 0.11 4 1 0.15 -0.21 0.06 -0.01 -0.32 0.04 -0.19 0.47 -0.02 5 6 -0.17 0.00 0.02 0.01 -0.01 0.09 0.01 -0.01 -0.06 6 1 0.45 -0.11 0.10 0.05 0.15 0.08 0.19 -0.45 -0.08 7 1 -0.41 -0.09 -0.05 -0.34 -0.11 -0.05 0.13 -0.05 0.10 8 1 -0.25 -0.18 0.02 0.07 -0.26 0.05 -0.36 -0.06 0.04 9 7 0.05 -0.04 0.00 0.00 0.06 0.01 0.00 0.03 0.01 10 1 0.19 -0.06 -0.06 -0.41 0.07 0.05 -0.12 0.05 0.08 11 6 -0.02 0.03 0.00 0.24 0.06 -0.02 0.12 0.01 0.10 12 1 -0.05 -0.11 -0.01 0.48 0.11 0.01 0.08 -0.12 0.10 13 6 -0.01 0.09 -0.02 -0.12 -0.06 -0.05 -0.04 0.00 -0.10 14 1 -0.02 -0.16 0.00 -0.08 0.00 -0.05 -0.35 -0.18 -0.12 15 1 -0.25 -0.18 -0.07 -0.13 -0.04 -0.14 -0.06 -0.08 0.08 16 1 0.37 0.05 0.19 -0.22 -0.08 -0.18 0.06 0.06 0.13 19 20 21 A A A Frequencies -- 1167.2940 1211.8104 1236.9898 Red. masses -- 1.8822 1.6670 1.3957 Frc consts -- 1.5110 1.4423 1.2582 IR Inten -- 6.6203 10.3928 14.6070 Raman Activ -- 3.6449 3.6258 10.3053 Depolar (P) -- 0.7499 0.3655 0.7491 Depolar (U) -- 0.8571 0.5353 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.03 -0.03 -0.05 0.03 0.05 0.01 2 8 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.03 0.01 0.00 3 6 0.05 0.00 0.00 0.05 0.01 0.00 0.09 -0.04 0.05 4 1 0.09 -0.05 0.01 -0.42 0.38 0.02 0.23 -0.01 -0.01 5 6 -0.05 -0.06 0.01 -0.02 -0.04 0.11 -0.10 -0.01 -0.05 6 1 -0.13 0.20 0.01 0.22 -0.14 0.02 -0.41 0.35 -0.03 7 1 0.07 -0.02 0.04 0.20 0.24 -0.14 0.52 0.35 -0.08 8 1 -0.11 -0.03 0.04 -0.22 -0.38 0.12 -0.23 -0.01 -0.01 9 7 0.05 -0.09 -0.05 0.05 -0.02 0.01 -0.01 -0.03 0.02 10 1 0.24 -0.10 -0.09 -0.01 -0.01 0.05 -0.32 -0.02 0.05 11 6 -0.02 0.17 0.09 -0.04 0.09 -0.14 0.06 -0.02 -0.02 12 1 -0.12 0.57 0.05 0.05 -0.07 -0.13 0.16 -0.18 0.00 13 6 0.03 -0.09 -0.08 0.00 -0.04 0.08 -0.01 0.02 0.00 14 1 -0.38 0.06 -0.13 0.23 0.20 0.08 0.00 -0.05 0.00 15 1 0.29 0.16 0.22 0.10 0.12 -0.10 -0.06 -0.03 -0.04 16 1 -0.29 0.05 0.04 -0.16 -0.08 -0.17 0.05 -0.01 -0.01 22 23 24 A A A Frequencies -- 1281.0773 1317.0071 1351.1392 Red. masses -- 1.9450 1.5071 1.4185 Frc consts -- 1.8807 1.5401 1.5258 IR Inten -- 84.7996 17.2542 35.9659 Raman Activ -- 5.1680 2.8246 3.3652 Depolar (P) -- 0.5896 0.6650 0.4840 Depolar (U) -- 0.7418 0.7988 0.6523 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.20 -0.04 -0.02 -0.03 0.02 -0.04 -0.07 0.00 2 8 0.01 -0.04 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 3 6 -0.06 0.00 -0.02 -0.11 0.13 0.03 0.01 0.06 -0.03 4 1 0.01 -0.06 -0.01 0.55 -0.49 0.05 -0.11 0.03 0.02 5 6 -0.05 -0.02 0.07 0.03 -0.06 -0.04 -0.10 -0.09 0.03 6 1 0.40 -0.39 0.03 0.23 -0.29 -0.03 0.22 -0.08 0.01 7 1 0.17 0.20 -0.08 0.30 0.04 0.03 0.27 0.18 -0.07 8 1 0.23 -0.01 0.00 -0.32 -0.11 0.05 0.62 0.44 -0.11 9 7 -0.06 -0.09 0.00 0.05 0.01 -0.01 0.05 0.03 0.00 10 1 -0.38 -0.08 0.03 -0.10 0.01 0.03 -0.05 0.03 0.02 11 6 0.04 -0.06 -0.01 -0.03 0.05 -0.02 -0.04 0.01 0.03 12 1 -0.14 0.54 -0.05 -0.06 -0.19 -0.02 0.38 -0.15 0.09 13 6 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.04 14 1 0.00 -0.03 0.00 0.04 0.06 0.02 -0.04 0.00 -0.03 15 1 -0.02 -0.02 0.02 0.03 0.04 -0.03 0.04 0.01 0.07 16 1 0.01 0.00 -0.01 -0.05 -0.02 -0.03 0.06 0.05 0.11 25 26 27 A A A Frequencies -- 1360.5123 1412.1872 1438.3237 Red. masses -- 1.4832 1.4419 1.2776 Frc consts -- 1.6176 1.6942 1.5573 IR Inten -- 14.4622 15.4827 9.6540 Raman Activ -- 6.6735 4.1475 3.7017 Depolar (P) -- 0.7481 0.6686 0.7386 Depolar (U) -- 0.8559 0.8014 0.8497 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.02 -0.03 -0.09 0.00 0.00 0.00 0.00 2 8 -0.04 0.00 0.01 -0.02 0.02 0.00 0.01 0.00 0.00 3 6 0.01 -0.04 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 4 1 -0.09 0.04 -0.01 -0.05 0.01 0.02 0.00 0.00 0.00 5 6 0.02 -0.01 -0.04 -0.05 -0.02 0.00 0.00 0.00 0.01 6 1 -0.02 -0.02 -0.01 -0.02 0.02 -0.03 0.02 -0.01 0.01 7 1 -0.25 -0.23 0.08 0.15 0.09 -0.01 0.02 0.01 0.01 8 1 0.17 0.20 -0.05 0.19 0.11 -0.05 0.01 -0.03 0.01 9 7 0.07 -0.06 -0.01 0.04 0.04 -0.03 0.00 0.00 0.00 10 1 -0.52 -0.05 0.08 0.01 0.05 0.01 0.02 0.00 0.00 11 6 -0.02 0.12 0.04 0.12 -0.02 0.02 -0.04 -0.01 -0.01 12 1 -0.26 -0.61 0.04 -0.86 0.13 -0.12 0.18 0.02 0.01 13 6 0.01 -0.03 0.02 -0.02 0.02 0.05 0.13 0.04 0.06 14 1 -0.03 0.11 0.01 0.00 -0.06 0.05 -0.57 -0.12 -0.03 15 1 0.01 0.00 -0.05 -0.14 -0.06 -0.16 -0.32 -0.36 -0.33 16 1 -0.16 0.00 -0.02 -0.05 -0.07 -0.19 -0.43 0.06 -0.28 28 29 30 A A A Frequencies -- 1449.0795 1499.1546 1520.9321 Red. masses -- 1.9670 1.0855 1.0628 Frc consts -- 2.4335 1.4373 1.4486 IR Inten -- 56.0649 2.8747 2.1923 Raman Activ -- 1.9000 15.1295 15.1921 Depolar (P) -- 0.5177 0.7115 0.7092 Depolar (U) -- 0.6822 0.8314 0.8299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 2 8 -0.06 0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.02 0.00 0.00 -0.06 -0.05 -0.01 -0.01 0.00 0.00 4 1 -0.05 0.04 0.01 0.41 0.41 -0.34 0.03 0.02 -0.02 5 6 0.05 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 6 1 -0.06 0.06 -0.01 0.33 0.32 0.50 0.04 0.01 0.04 7 1 -0.12 -0.01 -0.07 0.08 -0.07 0.18 0.00 0.02 -0.04 8 1 -0.19 -0.03 0.06 0.11 -0.16 -0.05 -0.01 0.04 0.01 9 7 0.19 0.03 -0.04 0.01 0.01 0.00 -0.02 -0.01 0.01 10 1 -0.70 0.07 0.16 -0.03 0.01 0.01 0.09 -0.01 -0.02 11 6 -0.12 -0.10 0.02 -0.01 0.00 0.00 0.02 0.04 -0.02 12 1 0.05 0.49 0.02 -0.02 0.00 0.00 -0.03 -0.10 -0.02 13 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.01 0.04 -0.03 14 1 0.11 -0.13 0.01 -0.01 0.01 0.00 0.37 -0.43 0.06 15 1 -0.05 -0.10 0.20 0.01 0.02 -0.02 -0.10 -0.28 0.59 16 1 0.02 0.06 0.06 0.02 -0.01 0.00 -0.41 0.09 -0.16 31 32 33 A A A Frequencies -- 1526.3344 1530.9306 1836.3953 Red. masses -- 1.0892 1.0615 10.3199 Frc consts -- 1.4950 1.4658 20.5049 IR Inten -- 3.2098 4.5408 442.7618 Raman Activ -- 12.1701 15.2093 8.5071 Depolar (P) -- 0.6670 0.7491 0.5562 Depolar (U) -- 0.8002 0.8566 0.7148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.68 -0.31 -0.08 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.19 0.05 3 6 0.02 0.02 0.00 0.01 0.01 0.00 -0.05 0.03 0.01 4 1 -0.11 -0.10 0.09 -0.05 -0.05 0.04 0.02 -0.05 0.02 5 6 -0.04 0.05 -0.03 -0.03 0.03 -0.01 -0.01 0.01 0.00 6 1 -0.08 -0.08 -0.13 -0.05 -0.03 -0.07 0.08 -0.14 -0.04 7 1 0.20 -0.19 0.51 0.14 -0.08 0.28 -0.02 0.02 0.01 8 1 0.29 -0.47 -0.15 0.15 -0.29 -0.09 0.01 -0.01 -0.01 9 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.02 0.03 10 1 -0.05 0.00 0.01 0.01 0.01 0.01 0.41 -0.02 -0.09 11 6 -0.03 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.02 -0.01 12 1 0.07 -0.01 0.02 -0.05 0.02 -0.03 0.11 -0.08 0.02 13 6 -0.01 0.02 0.01 0.02 -0.03 -0.03 0.01 0.00 0.00 14 1 -0.05 -0.31 0.02 0.17 0.46 -0.03 -0.02 0.00 0.00 15 1 0.13 0.15 0.07 -0.22 -0.30 0.03 0.01 0.00 0.01 16 1 0.13 -0.14 -0.28 -0.27 0.26 0.48 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 2980.9512 3047.5846 3061.2907 Red. masses -- 1.0840 1.0355 1.0711 Frc consts -- 5.6751 5.6665 5.9142 IR Inten -- 55.3531 21.4632 5.6212 Raman Activ -- 112.0055 100.8298 141.4027 Depolar (P) -- 0.3040 0.0159 0.1145 Depolar (U) -- 0.4662 0.0314 0.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.05 4 1 0.00 0.00 0.00 0.01 0.01 0.02 0.26 0.30 0.77 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.11 -0.18 7 1 0.02 -0.03 -0.02 -0.02 0.03 0.03 -0.03 0.06 0.05 8 1 -0.02 0.00 -0.06 -0.02 0.01 -0.08 -0.10 0.04 -0.40 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.13 0.04 0.98 0.00 0.00 -0.02 0.00 0.00 -0.02 13 6 0.00 0.00 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 14 1 0.01 0.00 -0.05 -0.07 0.03 0.54 0.00 0.00 -0.02 15 1 0.02 -0.03 -0.01 0.41 -0.36 -0.11 -0.02 0.02 0.01 16 1 0.01 0.04 -0.02 0.15 0.56 -0.22 -0.01 -0.04 0.02 37 38 39 A A A Frequencies -- 3065.0591 3113.1289 3118.9501 Red. masses -- 1.0629 1.1019 1.1001 Frc consts -- 5.8834 6.2920 6.3052 IR Inten -- 33.8638 30.3961 11.2330 Raman Activ -- 30.8387 78.1201 61.1122 Depolar (P) -- 0.3051 0.7316 0.2922 Depolar (U) -- 0.4675 0.8450 0.4523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 4 1 0.11 0.13 0.33 0.00 0.00 -0.01 0.01 0.01 0.03 5 6 -0.03 0.03 -0.05 0.00 0.01 0.01 0.02 -0.05 -0.06 6 1 0.09 0.10 -0.15 -0.01 -0.01 0.01 0.14 0.14 -0.20 7 1 0.17 -0.32 -0.23 0.04 -0.08 -0.06 -0.34 0.63 0.42 8 1 0.19 -0.06 0.76 -0.01 0.00 -0.01 0.09 -0.04 0.33 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 0.04 13 6 0.00 0.00 0.00 -0.02 0.08 -0.03 -0.01 0.01 0.02 14 1 0.00 0.00 0.02 -0.04 0.03 0.25 0.03 -0.01 -0.21 15 1 0.03 -0.02 -0.01 0.45 -0.37 -0.12 0.16 -0.14 -0.04 16 1 0.02 0.07 -0.03 -0.20 -0.67 0.26 -0.01 -0.02 0.01 40 41 42 A A A Frequencies -- 3126.6306 3133.8389 3614.8028 Red. masses -- 1.1028 1.0979 1.0774 Frc consts -- 6.3516 6.3526 8.2946 IR Inten -- 32.8902 22.1815 20.0731 Raman Activ -- 76.9558 80.4148 107.2276 Depolar (P) -- 0.5976 0.5889 0.2616 Depolar (U) -- 0.7481 0.7413 0.4147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 -0.03 -0.03 0.07 0.00 0.00 0.00 4 1 0.01 0.01 0.02 -0.10 -0.11 -0.26 0.00 0.00 0.00 5 6 -0.01 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.00 6 1 -0.09 -0.09 0.13 0.44 0.44 -0.64 0.00 0.00 0.00 7 1 0.09 -0.16 -0.11 0.10 -0.18 -0.12 0.00 0.00 0.00 8 1 -0.02 0.01 -0.10 -0.05 0.02 -0.19 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.99 -0.15 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.00 13 6 -0.04 0.02 0.07 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.09 -0.05 -0.76 0.01 -0.01 -0.09 0.00 0.00 0.00 15 1 0.39 -0.34 -0.09 0.04 -0.03 -0.01 0.00 0.00 0.00 16 1 0.04 0.18 -0.05 0.01 0.03 -0.01 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 Molecular mass: 99.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 337.51320 872.834291133.54455 X 0.99916 0.04037 0.00718 Y -0.04034 0.99918 -0.00354 Z -0.00732 0.00325 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25662 0.09923 0.07641 Rotational constants (GHZ): 5.34717 2.06768 1.59212 Zero-point vibrational energy 366251.8 (Joules/Mol) 87.53628 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.48 215.23 350.52 428.15 642.00 (Kelvin) 697.57 724.74 818.53 889.94 951.73 1180.48 1217.31 1320.90 1385.04 1414.51 1459.55 1555.17 1610.45 1679.47 1743.52 1779.75 1843.18 1894.88 1943.99 1957.47 2031.82 2069.42 2084.90 2156.95 2188.28 2196.05 2202.67 2642.16 4288.92 4384.79 4404.51 4409.93 4479.09 4487.47 4498.52 4508.89 5200.89 Zero-point correction= 0.139498 (Hartree/Particle) Thermal correction to Energy= 0.146272 Thermal correction to Enthalpy= 0.147216 Thermal correction to Gibbs Free Energy= 0.108833 Sum of electronic and zero-point Energies= -325.808714 Sum of electronic and thermal Energies= -325.801940 Sum of electronic and thermal Enthalpies= -325.800996 Sum of electronic and thermal Free Energies= -325.839379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.787 25.293 80.784 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.690 Rotational 0.889 2.981 27.304 Vibrational 90.009 19.332 13.790 Vibration 1 0.607 1.940 3.242 Vibration 2 0.618 1.903 2.677 Vibration 3 0.659 1.773 1.776 Vibration 4 0.691 1.678 1.430 Vibration 5 0.805 1.369 0.807 Vibration 6 0.841 1.284 0.697 Vibration 7 0.859 1.242 0.649 Vibration 8 0.925 1.099 0.506 Vibration 9 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.871758D-50 -50.059604 -115.266498 Total V=0 0.127310D+15 14.104862 32.477645 Vib (Bot) 0.108733D-62 -62.963639 -144.979136 Vib (Bot) 1 0.183561D+01 0.263779 0.607375 Vib (Bot) 2 0.135562D+01 0.132136 0.304255 Vib (Bot) 3 0.803503D+00 -0.095013 -0.218775 Vib (Bot) 4 0.639944D+00 -0.193858 -0.446374 Vib (Bot) 5 0.385495D+00 -0.413982 -0.953228 Vib (Bot) 6 0.343520D+00 -0.464048 -1.068511 Vib (Bot) 7 0.325200D+00 -0.487849 -1.123315 Vib (Bot) 8 0.270818D+00 -0.567323 -1.306309 Vib (Bot) 9 0.236795D+00 -0.625628 -1.440562 Vib (V=0) 0.158791D+02 1.200827 2.765007 Vib (V=0) 1 0.240249D+01 0.380661 0.876504 Vib (V=0) 2 0.194488D+01 0.288894 0.665203 Vib (V=0) 3 0.144637D+01 0.160280 0.369057 Vib (V=0) 4 0.131211D+01 0.117971 0.271639 Vib (V=0) 5 0.113135D+01 0.053598 0.123414 Vib (V=0) 6 0.110663D+01 0.044004 0.101324 Vib (V=0) 7 0.109645D+01 0.039990 0.092080 Vib (V=0) 8 0.106863D+01 0.028828 0.066379 Vib (V=0) 9 0.105324D+01 0.022526 0.051869 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387577D+08 7.588358 17.472840 Rotational 0.206860D+06 5.315677 12.239799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033026 -0.000011377 0.000006887 2 8 0.000000405 0.000009707 -0.000009619 3 6 -0.000019816 -0.000001657 0.000005182 4 1 0.000012423 -0.000004265 -0.000004022 5 6 -0.000017915 -0.000000033 0.000008945 6 1 0.000011163 -0.000002177 0.000005262 7 1 0.000000336 -0.000000836 -0.000011480 8 1 0.000000001 0.000003441 0.000004105 9 7 -0.000036075 -0.000004601 -0.000038390 10 1 0.000006033 0.000005737 0.000015126 11 6 0.000025127 0.000006301 0.000010019 12 1 0.000001245 0.000005847 0.000000840 13 6 -0.000001252 -0.000009540 -0.000001427 14 1 -0.000004769 -0.000001263 0.000004489 15 1 -0.000004525 -0.000000954 0.000003271 16 1 -0.000005406 0.000005668 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038390 RMS 0.000012007 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000033( 1) -0.000011( 17) 0.000007( 33) 2 O 0.000000( 2) 0.000010( 18) -0.000010( 34) 3 C -0.000020( 3) -0.000002( 19) 0.000005( 35) 4 H 0.000012( 4) -0.000004( 20) -0.000004( 36) 5 C -0.000018( 5) 0.000000( 21) 0.000009( 37) 6 H 0.000011( 6) -0.000002( 22) 0.000005( 38) 7 H 0.000000( 7) -0.000001( 23) -0.000011( 39) 8 H 0.000000( 8) 0.000003( 24) 0.000004( 40) 9 N -0.000036( 9) -0.000005( 25) -0.000038( 41) 10 H 0.000006( 10) 0.000006( 26) 0.000015( 42) 11 C 0.000025( 11) 0.000006( 27) 0.000010( 43) 12 H 0.000001( 12) 0.000006( 28) 0.000001( 44) 13 C -0.000001( 13) -0.000010( 29) -0.000001( 45) 14 H -0.000005( 14) -0.000001( 30) 0.000004( 46) 15 H -0.000005( 15) -0.000001( 31) 0.000003( 47) 16 H -0.000005( 16) 0.000006( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000038390 RMS 0.000012007 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 --- 0.00151 0.00223 0.00395 0.00831 0.01226 Eigenvalues --- 0.02352 0.02872 0.04001 0.04204 0.04735 Eigenvalues --- 0.04828 0.05391 0.06090 0.06364 0.07594 Eigenvalues --- 0.07828 0.09439 0.10169 0.11744 0.11943 Eigenvalues --- 0.13000 0.16403 0.17623 0.19132 0.21565 Eigenvalues --- 0.27798 0.28640 0.36278 0.42775 0.50409 Eigenvalues --- 0.56455 0.63242 0.71187 0.75046 0.78610 Eigenvalues --- 0.80424 0.81690 0.84505 0.89022 0.91464 Eigenvalues --- 1.20273 1.68224 Angle between quadratic step and forces= 79.61 degrees. Linear search not attempted -- first point. TrRot= -0.000014 -0.000003 -0.000017 0.000003 -0.000001 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.56295 0.00003 0.00000 0.00004 0.00002 0.56297 Y1 0.51600 -0.00001 0.00000 -0.00009 -0.00009 0.51590 Z1 2.31898 0.00001 0.00000 -0.00005 -0.00007 2.31891 X2 0.62631 0.00000 0.00000 -0.00007 -0.00009 0.62622 Y2 0.67841 0.00001 0.00000 0.00007 0.00007 0.67848 Z2 4.61454 -0.00001 0.00000 -0.00007 -0.00009 4.61446 X3 2.74310 -0.00002 0.00000 0.00003 0.00001 2.74311 Y3 0.94572 0.00000 0.00000 -0.00010 -0.00009 0.94564 Z3 0.45921 0.00001 0.00000 0.00004 0.00003 0.45924 X4 3.12539 0.00001 0.00000 0.00044 0.00040 3.12580 Y4 2.98354 0.00000 0.00000 -0.00017 -0.00016 2.98338 Z4 0.39305 0.00000 0.00000 0.00026 0.00024 0.39329 X5 1.73714 -0.00002 0.00000 -0.00007 -0.00008 1.73706 Y5 -0.06287 0.00000 0.00000 0.00025 0.00026 -0.06262 Z5 -2.07272 0.00001 0.00000 -0.00006 -0.00007 -2.07279 X6 4.46357 0.00001 0.00000 -0.00003 -0.00004 4.46353 Y6 0.01984 0.00000 0.00000 -0.00035 -0.00033 0.01951 Z6 1.12847 0.00001 0.00000 -0.00003 -0.00004 1.12843 X7 2.45488 0.00000 0.00000 -0.00021 -0.00023 2.45465 Y7 0.95474 0.00000 0.00000 0.00045 0.00046 0.95520 Z7 -3.72242 -0.00001 0.00000 -0.00003 -0.00004 -3.72246 X8 2.24424 0.00000 0.00000 0.00007 0.00007 2.24431 Y8 -2.06018 0.00000 0.00000 0.00033 0.00034 -2.05985 Z8 -2.29196 0.00000 0.00000 -0.00030 -0.00031 -2.29227 X9 -1.52292 -0.00004 0.00000 -0.00005 -0.00006 -1.52299 Y9 -0.06323 0.00000 0.00000 -0.00009 -0.00011 -0.06334 Z9 0.88675 -0.00004 0.00000 -0.00006 -0.00008 0.88667 X10 -3.24647 0.00001 0.00000 0.00007 0.00005 -3.24642 Y10 -0.11637 0.00001 0.00000 0.00024 0.00021 -0.11615 Z10 1.71297 0.00002 0.00000 0.00021 0.00019 1.71315 X11 -1.17341 0.00003 0.00000 -0.00004 -0.00005 -1.17346 Y11 0.15562 0.00001 0.00000 0.00004 0.00003 0.15565 Z11 -1.84368 0.00001 0.00000 0.00000 -0.00002 -1.84370 X12 -1.78206 0.00000 0.00000 -0.00018 -0.00020 -1.78226 Y12 2.04058 0.00001 0.00000 0.00003 0.00001 2.04060 Z12 -2.49210 0.00000 0.00000 0.00005 0.00003 -2.49207 X13 -2.63534 0.00000 0.00000 0.00005 0.00005 -2.63529 Y13 -1.84605 -0.00001 0.00000 -0.00012 -0.00013 -1.84619 Z13 -3.31935 0.00000 0.00000 0.00004 0.00002 -3.31933 X14 -2.08878 0.00000 0.00000 -0.00027 -0.00026 -2.08904 Y14 -3.74661 0.00000 0.00000 -0.00004 -0.00006 -3.74667 Z14 -2.70660 0.00000 0.00000 0.00057 0.00055 -2.70606 X15 -2.24735 0.00000 0.00000 0.00039 0.00039 -2.24696 Y15 -1.66978 0.00000 0.00000 -0.00057 -0.00058 -1.67036 Z15 -5.34646 0.00000 0.00000 0.00007 0.00005 -5.34641 X16 -4.68009 -0.00001 0.00000 0.00001 0.00001 -4.68008 Y16 -1.64089 0.00001 0.00000 0.00019 0.00016 -1.64073 Z16 -3.05313 0.00000 0.00000 -0.00036 -0.00038 -3.05351 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.011584D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H9N1O1|PCUSER|14-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||4-Pentanelactam (5-Methyl-2-pyr rolidone)||0,1|C,0.2979013291,0.2730530453,1.2271487522|O,0.3314289716 ,0.3589999331,2.4419112015|C,1.4515854087,0.5004560304,0.2430018294|H, 1.6538873878,1.5788211775,0.2079910595|C,0.9192551341,-0.0332712876,-1 .0968356323|H,2.3620202508,0.0104975476,0.5971592474|H,1.2990653482,0. 5052252365,-1.9698200416|H,1.187600967,-1.0902025747,-1.2128539276|N,- 0.8058971796,-0.0334620337,0.4692454148|H,-1.7179582152,-0.0615787032, 0.9064621139|C,-0.6209419403,0.0823507411,-0.9756331038|H,-0.943026665 2,1.0798305226,-1.3187626791|C,-1.3945595059,-0.9768897342,-1.75652195 93|H,-1.1053373847,-1.9826225089,-1.4322719764|H,-1.1892482075,-0.8836 094784,-2.8292262745|H,-2.4765975508,-0.8683192181,-1.6156443548||Vers ion=x86-Win32-G03RevB.04|State=1-A|HF=-325.9482117|RMSD=3.318e-009|RMS 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Job cpu time: 0 days 0 hours 53 minutes 39.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 11:09:48 2010.