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= 3532. 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 16-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; --------- Azoethane --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.71476 -0.57062 0.00915 N -0.24157 -0.57247 0.02548 N 0.24157 0.5726 -0.02541 C 1.71476 0.57075 -0.00908 H -2.09747 0.44989 -0.11936 H -2.0121 -1.17492 -0.85793 H 2.0121 1.17527 0.85783 H 2.09746 -0.44974 0.11969 C -2.24086 -1.21734 1.2923 H -1.815 -2.21708 1.42639 H -1.9764 -0.61367 2.16726 H -3.3317 -1.30668 1.25471 C 2.24087 1.21712 -1.29241 H 1.97636 0.61325 -2.16721 H 1.81505 2.21685 -1.42674 H 3.33171 1.30642 -1.25486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714762 -0.570624 0.009148 2 7 0 -0.241570 -0.572466 0.025475 3 7 0 0.241567 0.572602 -0.025408 4 6 0 1.714759 0.570750 -0.009085 5 1 0 -2.097471 0.449894 -0.119359 6 1 0 -2.012103 -1.174920 -0.857929 7 1 0 2.012101 1.175273 0.857833 8 1 0 2.097459 -0.449738 0.119694 9 6 0 -2.240862 -1.217337 1.292302 10 1 0 -1.815001 -2.217080 1.426391 11 1 0 -1.976404 -0.613670 2.167259 12 1 0 -3.331702 -1.306679 1.254711 13 6 0 2.240867 1.217119 -1.292409 14 1 0 1.976364 0.613249 -2.167211 15 1 0 1.815051 2.216850 -1.426737 16 1 0 3.331712 1.306419 -1.254861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473283 0.000000 3 N 2.266138 1.243862 0.000000 4 C 3.614509 2.266133 1.473283 0.000000 5 H 1.097469 2.123810 2.344139 3.815739 0.000000 6 H 1.097910 2.068366 2.970851 4.202071 1.786839 7 H 4.202134 2.970933 2.068361 1.097910 4.285985 8 H 3.815739 2.344141 2.123810 1.097469 4.296967 9 C 1.530198 2.453136 3.332071 4.531865 2.189294 10 H 2.174729 2.672640 3.757595 4.721418 3.095462 11 H 2.174340 2.756553 3.336829 4.445673 2.524767 12 H 2.169724 3.405731 4.235405 5.530704 2.548910 13 C 4.531785 3.331956 2.453139 1.530198 4.559151 14 H 4.445503 3.336618 2.756536 2.174339 4.562512 15 H 4.721372 3.757512 2.672662 2.174728 4.487672 16 H 5.530633 4.235306 3.405736 2.169725 5.612400 6 7 8 9 10 6 H 0.000000 7 H 4.966031 0.000000 8 H 4.286040 1.786839 0.000000 9 C 2.162782 4.899086 4.559084 0.000000 10 H 2.518544 5.145681 4.487572 1.094908 0.000000 11 H 3.077017 4.563232 4.562429 1.095399 1.773657 12 H 2.494384 5.905407 5.612344 1.095138 1.777270 13 C 4.898813 2.162782 2.189295 5.717797 5.969561 14 H 4.562853 3.077018 2.524785 5.753631 5.941312 15 H 5.145362 2.518526 3.095463 5.969694 6.401356 16 H 5.905163 2.494403 2.548896 6.626535 6.789169 11 12 13 14 15 11 H 0.000000 12 H 1.774778 0.000000 13 C 5.753822 6.626530 0.000000 14 H 5.993107 6.600851 1.095399 0.000000 15 H 5.941698 6.789292 1.094908 1.773657 0.000000 16 H 6.601041 7.584677 1.095138 1.774778 1.777269 16 16 H 0.000000 Stoichiometry C4H10N2 Framework group C1[X(C4H10N2)] 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 1.685226 -0.652732 0.007582 2 7 0 0.451315 0.024817 -0.427108 3 7 0 -0.451347 -0.024786 0.427253 4 6 0 -1.685255 0.652761 -0.007447 5 1 0 1.537054 -1.135416 0.982004 6 1 0 1.892048 -1.424762 -0.745147 7 1 0 -1.892227 1.424609 0.745427 8 1 0 -1.536995 1.135672 -0.981744 9 6 0 2.836527 0.354662 0.041766 10 1 0 2.941594 0.857590 -0.925110 11 1 0 2.660343 1.118884 0.806503 12 1 0 3.779390 -0.151624 0.274170 13 6 0 -2.836477 -0.354710 -0.041998 14 1 0 -2.660116 -1.118779 -0.806848 15 1 0 -2.941658 -0.857824 0.924769 16 1 0 -3.779341 0.151548 -0.274457 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2750578 1.4404573 1.3905143 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.184615583339 -1.233484761531 0.014327880286 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 3.184615583339 -1.233484761531 0.014327880286 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 3.184615583339 -1.233484761531 0.014327880286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.184615583339 -1.233484761531 0.014327880286 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.852862274798 0.046898021961 -0.807117268463 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 N2 Shell 6 SP 3 bf 17 - 20 0.852862274798 0.046898021961 -0.807117268463 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 N2 Shell 7 SP 1 bf 21 - 24 0.852862274798 0.046898021961 -0.807117268463 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.852862274798 0.046898021961 -0.807117268463 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -0.852921852743 -0.046839262855 0.807391599553 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 N3 Shell 10 SP 3 bf 32 - 35 -0.852921852743 -0.046839262855 0.807391599553 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 N3 Shell 11 SP 1 bf 36 - 39 -0.852921852743 -0.046839262855 0.807391599553 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -0.852921852743 -0.046839262855 0.807391599553 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.184670017406 1.233539756916 -0.014072640241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.184670017406 1.233539756916 -0.014072640241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.184670017406 1.233539756916 -0.014072640241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.184670017406 1.233539756916 -0.014072640241 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.904611667848 -2.145624662453 1.855719252145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.904611667848 -2.145624662453 1.855719252145 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.575451697677 -2.692410335025 -1.408124438249 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 3.575451697677 -2.692410335025 -1.408124438249 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.575790288327 2.692121541622 1.408652838798 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 -3.575790288327 2.692121541622 1.408652838798 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.904500368426 2.146108491317 -1.855227070590 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 -2.904500368426 2.146108491317 -1.855227070590 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 5.360259689821 0.670214141127 0.078925902737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 5.360259689821 0.670214141127 0.078925902737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 5.360259689821 0.670214141127 0.078925902737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 5.360259689821 0.670214141127 0.078925902737 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.558807617629 1.620609771991 -1.748204066650 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 5.558807617629 1.620609771991 -1.748204066650 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.027319635589 2.114385000757 1.524069808179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.027319635589 2.114385000757 1.524069808179 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 7.142011812272 -0.286528436456 0.518106990695 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 7.142011812272 -0.286528436456 0.518106990695 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -5.360164446795 -0.670305574268 -0.079364870613 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 36 SP 3 bf 91 - 94 -5.360164446795 -0.670305574268 -0.079364870613 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 37 SP 1 bf 95 - 98 -5.360164446795 -0.670305574268 -0.079364870613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -5.360164446795 -0.670305574268 -0.079364870613 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.026891633857 -2.114185924017 -1.524722238258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.026891633857 -2.114185924017 -1.524722238258 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -5.558928247891 -1.621052560992 1.747559282712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -5.558928247891 -1.621052560992 1.747559282712 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -7.141919700652 0.286384426052 -0.518648309419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -7.141919700652 0.286384426052 -0.518648309419 0.1612777588D+00 0.1000000000D+01 There are 110 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0136030722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -267.908325709 A.U. after 13 cycles Convg = 0.3007D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 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. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 258 with in-core refinement. Isotropic polarizability for W= 0.000000 59.86 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37153 -14.37102 -10.20558 -10.20558 -10.18049 Alpha occ. eigenvalues -- -10.18049 -1.02142 -0.80791 -0.75129 -0.67348 Alpha occ. eigenvalues -- -0.61277 -0.54941 -0.48236 -0.47662 -0.43996 Alpha occ. eigenvalues -- -0.42896 -0.40008 -0.37947 -0.37904 -0.37612 Alpha occ. eigenvalues -- -0.34549 -0.32980 -0.31525 -0.21784 Alpha virt. eigenvalues -- -0.02804 0.11219 0.11516 0.14896 0.14960 Alpha virt. eigenvalues -- 0.15096 0.16054 0.16693 0.17642 0.18736 Alpha virt. eigenvalues -- 0.19335 0.21068 0.21907 0.23697 0.24144 Alpha virt. eigenvalues -- 0.39365 0.51174 0.52250 0.54103 0.54737 Alpha virt. eigenvalues -- 0.56156 0.57603 0.58891 0.60854 0.64163 Alpha virt. eigenvalues -- 0.65525 0.66735 0.69528 0.77548 0.80729 Alpha virt. eigenvalues -- 0.81028 0.85141 0.87212 0.87625 0.87752 Alpha virt. eigenvalues -- 0.88595 0.89033 0.90158 0.91799 0.92972 Alpha virt. eigenvalues -- 0.95511 0.97332 0.98224 0.99296 1.06822 Alpha virt. eigenvalues -- 1.11135 1.29039 1.37152 1.38674 1.40364 Alpha virt. eigenvalues -- 1.49610 1.52505 1.60054 1.65726 1.70076 Alpha virt. eigenvalues -- 1.77560 1.78288 1.89437 1.90714 1.92738 Alpha virt. eigenvalues -- 1.95202 1.98280 2.05005 2.10225 2.10910 Alpha virt. eigenvalues -- 2.20568 2.20579 2.26044 2.28878 2.30570 Alpha virt. eigenvalues -- 2.35008 2.41633 2.41945 2.50017 2.58483 Alpha virt. eigenvalues -- 2.60273 2.60631 2.70678 2.92294 2.94185 Alpha virt. eigenvalues -- 3.69449 3.87646 4.17285 4.19170 4.41015 Alpha virt. eigenvalues -- 4.44410 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.37153 -14.37102 -10.20558 -10.20558 -10.18049 1 1 C 1S -0.00001 0.00002 0.97491 -0.18873 -0.00065 2 2S 0.00010 0.00002 0.04916 -0.00964 -0.00007 3 2PX -0.00012 0.00020 -0.00020 0.00000 0.00000 4 2PY 0.00009 -0.00010 0.00023 -0.00004 -0.00002 5 2PZ -0.00008 0.00008 -0.00019 0.00004 0.00000 6 3S 0.00018 -0.00078 -0.01834 0.00455 0.00057 7 3PX 0.00026 0.00043 -0.00026 0.00002 0.00019 8 3PY -0.00009 -0.00026 -0.00141 0.00066 0.00015 9 3PZ 0.00025 -0.00013 0.00057 -0.00051 0.00010 10 4XX -0.00006 -0.00011 -0.00885 0.00169 -0.00003 11 4YY -0.00002 0.00001 -0.00883 0.00169 -0.00005 12 4ZZ -0.00002 0.00004 -0.00873 0.00166 -0.00001 13 4XY 0.00001 0.00006 -0.00004 0.00000 -0.00002 14 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00000 15 4YZ -0.00003 0.00001 0.00004 -0.00003 0.00001 16 2 N 1S 0.70218 -0.70185 -0.00013 -0.00003 0.00000 17 2S 0.02464 -0.02431 -0.00018 -0.00025 0.00004 18 2PX -0.00024 0.00022 -0.00005 0.00011 -0.00006 19 2PY -0.00046 0.00047 0.00009 -0.00003 -0.00004 20 2PZ 0.00113 -0.00116 -0.00006 0.00006 -0.00002 21 3S 0.00241 -0.00229 0.00235 0.00134 -0.00045 22 3PX 0.00024 0.00083 0.00175 -0.00202 0.00051 23 3PY 0.00018 -0.00039 -0.00052 0.00023 0.00017 24 3PZ -0.00045 0.00018 -0.00042 0.00077 -0.00005 25 4XX -0.00583 0.00534 -0.00038 0.00011 -0.00004 26 4YY -0.00571 0.00579 -0.00021 -0.00016 0.00002 27 4ZZ -0.00574 0.00539 -0.00022 -0.00001 0.00002 28 4XY 0.00000 -0.00006 0.00018 -0.00006 -0.00001 29 4XZ 0.00009 0.00055 -0.00006 -0.00014 0.00000 30 4YZ -0.00003 0.00000 0.00011 -0.00007 0.00001 31 3 N 1S 0.70181 0.70222 -0.00008 -0.00011 -0.00006 32 2S 0.02463 0.02433 -0.00030 -0.00007 -0.00024 33 2PX 0.00024 0.00022 -0.00008 0.00008 0.00010 34 2PY 0.00046 0.00047 0.00000 -0.00010 0.00002 35 2PZ -0.00113 -0.00116 -0.00003 0.00008 0.00004 36 3S 0.00241 0.00229 0.00212 0.00168 0.00113 37 3PX -0.00024 0.00082 0.00122 -0.00238 -0.00020 38 3PY -0.00018 -0.00039 -0.00002 0.00057 -0.00005 39 3PZ 0.00045 0.00018 -0.00055 0.00067 -0.00044 40 4XX -0.00583 -0.00535 -0.00004 -0.00039 -0.00008 41 4YY -0.00571 -0.00579 -0.00023 -0.00013 -0.00014 42 4ZZ -0.00573 -0.00539 -0.00009 -0.00020 -0.00018 43 4XY 0.00000 0.00006 0.00001 0.00019 0.00003 44 4XZ 0.00009 -0.00055 -0.00015 0.00000 0.00003 45 4YZ -0.00003 0.00000 -0.00002 0.00013 -0.00001 46 4 C 1S -0.00001 -0.00002 0.18868 0.97492 -0.00430 47 2S 0.00010 -0.00002 0.00940 0.04920 -0.00043 48 2PX 0.00012 0.00020 0.00008 0.00018 0.00004 49 2PY -0.00009 -0.00010 -0.00004 -0.00023 0.00015 50 2PZ 0.00008 0.00008 0.00003 0.00020 -0.00001 51 3S 0.00018 0.00078 -0.00263 -0.01872 0.00400 52 3PX -0.00026 0.00043 0.00008 0.00025 -0.00164 53 3PY 0.00009 -0.00026 -0.00008 0.00155 -0.00131 54 3PZ -0.00025 -0.00013 0.00026 -0.00072 -0.00007 55 4XX -0.00006 0.00011 -0.00173 -0.00884 -0.00030 56 4YY -0.00002 -0.00001 -0.00172 -0.00882 -0.00026 57 4ZZ -0.00002 -0.00004 -0.00172 -0.00872 -0.00006 58 4XY 0.00001 -0.00006 -0.00002 -0.00004 -0.00016 59 4XZ 0.00003 0.00000 0.00001 -0.00003 -0.00001 60 4YZ -0.00003 -0.00001 -0.00001 0.00005 0.00000 61 5 H 1S -0.00002 0.00011 0.00007 -0.00001 -0.00003 62 2S -0.00029 -0.00006 0.00246 -0.00030 -0.00004 63 6 H 1S 0.00000 0.00002 0.00003 -0.00005 -0.00002 64 2S -0.00008 -0.00002 0.00291 -0.00069 0.00005 65 7 H 1S 0.00000 -0.00002 -0.00003 0.00004 -0.00015 66 2S -0.00008 0.00002 0.00044 0.00295 0.00007 67 8 H 1S -0.00002 -0.00011 0.00002 0.00007 -0.00016 68 2S -0.00029 0.00006 0.00064 0.00240 0.00011 69 9 C 1S 0.00001 0.00000 0.00402 -0.00078 0.14971 70 2S 0.00007 -0.00004 -0.00014 0.00005 0.00756 71 2PX -0.00002 -0.00003 0.00008 0.00002 -0.00003 72 2PY 0.00001 -0.00001 0.00009 -0.00001 0.00000 73 2PZ 0.00000 -0.00002 -0.00002 0.00001 0.00000 74 3S -0.00019 0.00008 0.00515 -0.00139 -0.00258 75 3PX 0.00026 -0.00016 -0.00198 0.00043 0.00021 76 3PY 0.00003 0.00005 -0.00148 0.00045 0.00001 77 3PZ -0.00002 0.00013 -0.00010 0.00008 0.00001 78 4XX -0.00003 0.00006 -0.00031 0.00006 -0.00138 79 4YY 0.00000 0.00000 -0.00033 0.00006 -0.00137 80 4ZZ 0.00000 0.00002 -0.00016 0.00003 -0.00137 81 4XY -0.00002 0.00001 -0.00016 0.00002 -0.00001 82 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00000 84 10 H 1S 0.00004 -0.00002 -0.00019 0.00003 0.00001 85 2S -0.00008 0.00012 0.00000 0.00006 0.00042 86 11 H 1S 0.00004 -0.00002 -0.00023 0.00006 0.00000 87 2S 0.00001 -0.00006 0.00006 -0.00009 0.00047 88 12 H 1S 0.00000 0.00001 -0.00016 0.00005 -0.00002 89 2S -0.00011 0.00001 -0.00002 0.00010 0.00034 90 13 C 1S 0.00001 0.00000 0.00078 0.00402 0.98155 91 2S 0.00007 0.00004 -0.00001 -0.00014 0.04941 92 2PX 0.00002 -0.00003 -0.00005 -0.00006 0.00009 93 2PY -0.00001 -0.00001 -0.00002 -0.00008 0.00006 94 2PZ 0.00000 -0.00002 0.00000 0.00002 0.00000 95 3S -0.00019 -0.00008 0.00064 0.00530 -0.01673 96 3PX -0.00026 -0.00016 0.00034 0.00200 -0.00084 97 3PY -0.00003 0.00005 0.00014 0.00154 -0.00050 98 3PZ 0.00002 0.00013 -0.00004 0.00013 -0.00003 99 4XX -0.00003 -0.00006 -0.00006 -0.00031 -0.00906 100 4YY 0.00000 0.00000 -0.00007 -0.00033 -0.00905 101 4ZZ 0.00000 -0.00002 -0.00003 -0.00016 -0.00901 102 4XY -0.00002 -0.00001 -0.00004 -0.00016 -0.00007 103 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 104 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00001 105 14 H 1S 0.00004 0.00002 -0.00003 -0.00023 -0.00003 106 2S 0.00001 0.00006 -0.00006 0.00009 0.00275 107 15 H 1S 0.00004 0.00002 -0.00004 -0.00019 -0.00004 108 2S -0.00008 -0.00012 0.00006 -0.00002 0.00272 109 16 H 1S 0.00000 -0.00001 -0.00001 -0.00016 -0.00007 110 2S -0.00011 -0.00001 0.00008 -0.00006 0.00257 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18049 -1.02142 -0.80791 -0.75129 -0.67348 1 1 C 1S -0.00430 -0.04127 -0.11284 -0.09326 -0.02602 2 2S -0.00043 0.07915 0.21939 0.18122 0.05493 3 2PX -0.00004 -0.05019 -0.02686 0.05788 -0.13054 4 2PY -0.00015 0.02361 0.03963 0.02496 -0.01869 5 2PZ 0.00001 -0.00756 -0.01969 -0.00620 -0.03205 6 3S 0.00401 0.01441 0.15650 0.15960 0.03799 7 3PX 0.00166 0.01084 0.00913 0.01079 -0.02369 8 3PY 0.00132 -0.00447 0.00011 0.00330 -0.01073 9 3PZ 0.00004 0.00295 -0.00369 0.00003 -0.00861 10 4XX -0.00031 0.00824 0.00184 -0.00336 0.00070 11 4YY -0.00026 -0.00057 -0.00052 0.00120 -0.00345 12 4ZZ -0.00006 -0.00242 -0.00222 -0.00064 0.00102 13 4XY -0.00016 -0.00635 -0.00248 0.00594 -0.01247 14 4XZ -0.00001 0.00213 0.00272 -0.00059 0.00427 15 4YZ 0.00000 -0.00117 -0.00149 0.00054 -0.00222 16 2 N 1S -0.00007 -0.14937 -0.06685 0.02716 -0.06372 17 2S -0.00026 0.31434 0.14118 -0.06138 0.13944 18 2PX -0.00009 -0.09148 0.12319 0.10677 0.10234 19 2PY -0.00001 -0.02664 -0.05256 -0.01030 -0.06753 20 2PZ -0.00004 0.13327 0.02190 -0.05221 0.00696 21 3S 0.00132 0.24427 0.18130 -0.05696 0.18958 22 3PX 0.00005 0.00129 0.03023 0.02752 0.02916 23 3PY 0.00000 -0.01789 -0.02136 -0.00163 -0.02865 24 3PZ 0.00048 0.03854 0.02516 -0.01522 0.01529 25 4XX -0.00007 0.00342 -0.00227 0.00590 -0.00619 26 4YY -0.00015 -0.01297 -0.00160 0.00420 0.00001 27 4ZZ -0.00019 0.00098 -0.00390 -0.00367 -0.00455 28 4XY 0.00003 -0.00132 -0.00548 -0.00473 -0.00316 29 4XZ 0.00003 -0.01394 0.01001 0.00976 0.00808 30 4YZ -0.00001 -0.00286 -0.00399 -0.00006 -0.00419 31 3 N 1S 0.00002 -0.14937 0.06685 0.02716 0.06372 32 2S 0.00011 0.31434 -0.14118 -0.06138 -0.13944 33 2PX 0.00003 0.09148 0.12319 -0.10677 0.10235 34 2PY 0.00003 0.02664 -0.05256 0.01030 -0.06753 35 2PZ 0.00000 -0.13327 0.02190 0.05221 0.00696 36 3S -0.00082 0.24427 -0.18130 -0.05696 -0.18958 37 3PX -0.00047 -0.00129 0.03023 -0.02752 0.02916 38 3PY -0.00016 0.01789 -0.02135 0.00163 -0.02865 39 3PZ 0.00019 -0.03854 0.02517 0.01522 0.01529 40 4XX -0.00001 0.00342 0.00227 0.00590 0.00619 41 4YY 0.00007 -0.01297 0.00160 0.00420 -0.00001 42 4ZZ 0.00007 0.00098 0.00390 -0.00367 0.00455 43 4XY -0.00002 -0.00132 0.00548 -0.00473 0.00317 44 4XZ 0.00000 -0.01394 -0.01001 0.00976 -0.00808 45 4YZ 0.00001 -0.00286 0.00399 -0.00006 0.00419 46 4 C 1S 0.00066 -0.04127 0.11284 -0.09327 0.02602 47 2S 0.00006 0.07915 -0.21939 0.18122 -0.05494 48 2PX -0.00001 0.05019 -0.02686 -0.05788 -0.13053 49 2PY -0.00002 -0.02361 0.03964 -0.02497 -0.01869 50 2PZ 0.00001 0.00756 -0.01969 0.00619 -0.03208 51 3S -0.00065 0.01442 -0.15650 0.15960 -0.03800 52 3PX 0.00031 -0.01084 0.00913 -0.01079 -0.02369 53 3PY 0.00026 0.00446 0.00011 -0.00330 -0.01073 54 3PZ -0.00008 -0.00296 -0.00369 -0.00003 -0.00862 55 4XX 0.00006 0.00824 -0.00184 -0.00336 -0.00070 56 4YY 0.00003 -0.00057 0.00052 0.00120 0.00345 57 4ZZ 0.00001 -0.00242 0.00222 -0.00064 -0.00102 58 4XY 0.00003 -0.00635 0.00248 0.00594 0.01247 59 4XZ 0.00000 0.00213 -0.00272 -0.00059 -0.00426 60 4YZ 0.00001 -0.00117 0.00149 0.00054 0.00223 61 5 H 1S -0.00016 0.01749 0.05515 0.04906 0.01611 62 2S 0.00012 0.00222 0.00631 0.00748 0.00263 63 6 H 1S -0.00015 0.01462 0.05954 0.05788 0.02162 64 2S 0.00006 -0.00030 0.00635 0.01201 0.00417 65 7 H 1S 0.00002 0.01462 -0.05954 0.05788 -0.02162 66 2S 0.00003 -0.00030 -0.00635 0.01201 -0.00417 67 8 H 1S 0.00002 0.01749 -0.05515 0.04906 -0.01612 68 2S -0.00007 0.00222 -0.00631 0.00748 -0.00263 69 9 C 1S 0.98155 -0.00829 -0.06888 -0.10984 0.11793 70 2S 0.04940 0.01639 0.13089 0.20951 -0.22861 71 2PX -0.00008 -0.01177 -0.03770 -0.02668 -0.03394 72 2PY -0.00006 -0.00447 -0.02535 -0.02708 -0.01243 73 2PZ 0.00000 -0.00079 -0.00334 -0.00172 -0.00650 74 3S -0.01672 0.00724 0.09988 0.18092 -0.22256 75 3PX 0.00082 0.00181 -0.00292 -0.00184 -0.01221 76 3PY 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0.00000 0.00000 95 3S 0.00000 0.00000 0.00000 0.00000 -0.03313 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00000 -0.00138 100 4YY 0.00000 0.00000 0.00000 0.00000 -0.00139 101 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00149 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00171 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00070 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00172 108 2S 0.00000 0.00000 0.00000 0.00000 -0.00065 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00170 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00067 91 92 93 94 95 91 2S 0.30033 92 2PX 0.00000 0.39034 93 2PY 0.00000 0.00000 0.39295 94 2PZ 0.00000 0.00000 0.00000 0.40753 95 3S 0.22898 0.00000 0.00000 0.00000 0.28976 96 3PX 0.00000 0.10090 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.10419 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.11113 0.00000 99 4XX -0.00170 0.00000 0.00000 0.00000 -0.00114 100 4YY -0.00148 0.00000 0.00000 0.00000 -0.00077 101 4ZZ 0.00031 0.00000 0.00000 0.00000 0.00108 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.02778 0.00286 0.04630 0.04770 0.03655 106 2S 0.01177 0.00170 0.02856 0.02951 0.01245 107 15 H 1S 0.02778 0.00077 0.01994 0.07650 0.03689 108 2S 0.01107 0.00055 0.01208 0.04630 0.01356 109 16 H 1S 0.02770 0.07124 0.02153 0.00438 0.03321 110 2S 0.01150 0.04535 0.01336 0.00280 0.00749 96 97 98 99 100 96 3PX 0.08584 97 3PY 0.00000 0.08772 98 3PZ 0.00000 0.00000 0.09471 99 4XX 0.00000 0.00000 0.00000 0.00125 100 4YY 0.00000 0.00000 0.00000 -0.00004 0.00049 101 4ZZ 0.00000 0.00000 0.00000 -0.00022 0.00006 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00192 0.03021 0.03226 -0.00091 0.00117 106 2S 0.00195 0.02909 0.03082 -0.00226 0.00171 107 15 H 1S 0.00060 0.01297 0.05113 -0.00086 -0.00051 108 2S 0.00035 0.01217 0.04735 -0.00213 -0.00068 109 16 H 1S 0.04639 0.01360 0.00283 0.00365 -0.00053 110 2S 0.04532 0.01301 0.00287 0.00377 -0.00090 101 102 103 104 105 101 4ZZ 0.00114 102 4XY 0.00000 0.00106 103 4XZ 0.00000 0.00000 0.00030 104 4YZ 0.00000 0.00000 0.00000 0.00154 105 14 H 1S 0.00116 0.00021 0.00017 0.00390 0.21111 106 2S 0.00124 0.00003 0.00003 0.00085 0.10544 107 15 H 1S 0.00415 0.00002 0.00014 0.00270 -0.00043 108 2S 0.00371 0.00001 0.00003 0.00059 -0.00629 109 16 H 1S -0.00082 0.00265 0.00053 0.00016 -0.00042 110 2S -0.00202 0.00053 0.00011 0.00003 -0.00621 106 107 108 109 110 106 2S 0.13863 107 15 H 1S -0.00635 0.21057 108 2S -0.01691 0.10350 0.13627 109 16 H 1S -0.00611 -0.00040 -0.00584 0.21157 110 2S -0.01603 -0.00612 -0.01501 0.10706 0.13914 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69412 3 2PX 0.66111 4 2PY 0.69568 5 2PZ 0.73314 6 3S 0.54556 7 3PX 0.17588 8 3PY 0.27219 9 3PZ 0.32265 10 4XX -0.00067 11 4YY -0.00112 12 4ZZ 0.00615 13 4XY 0.01192 14 4XZ 0.00734 15 4YZ 0.01380 16 2 N 1S 1.99245 17 2S 0.83876 18 2PX 0.75054 19 2PY 0.68860 20 2PZ 0.89692 21 3S 0.96180 22 3PX 0.21200 23 3PY 0.41105 24 3PZ 0.42109 25 4XX 0.00499 26 4YY -0.01634 27 4ZZ -0.01473 28 4XY 0.01185 29 4XZ 0.01677 30 4YZ 0.00835 31 3 N 1S 1.99245 32 2S 0.83876 33 2PX 0.75054 34 2PY 0.68860 35 2PZ 0.89693 36 3S 0.96179 37 3PX 0.21201 38 3PY 0.41105 39 3PZ 0.42109 40 4XX 0.00499 41 4YY -0.01634 42 4ZZ -0.01473 43 4XY 0.01185 44 4XZ 0.01677 45 4YZ 0.00835 46 4 C 1S 1.99207 47 2S 0.69412 48 2PX 0.66112 49 2PY 0.69568 50 2PZ 0.73314 51 3S 0.54556 52 3PX 0.17589 53 3PY 0.27220 54 3PZ 0.32264 55 4XX -0.00067 56 4YY -0.00112 57 4ZZ 0.00615 58 4XY 0.01193 59 4XZ 0.00734 60 4YZ 0.01380 61 5 H 1S 0.52922 62 2S 0.32652 63 6 H 1S 0.53029 64 2S 0.31811 65 7 H 1S 0.53029 66 2S 0.31811 67 8 H 1S 0.52922 68 2S 0.32653 69 9 C 1S 1.99185 70 2S 0.67783 71 2PX 0.69880 72 2PY 0.70412 73 2PZ 0.72341 74 3S 0.63647 75 3PX 0.30380 76 3PY 0.32029 77 3PZ 0.36460 78 4XX 0.00157 79 4YY -0.00158 80 4ZZ 0.00528 81 4XY 0.00852 82 4XZ 0.00238 83 4YZ 0.01124 84 10 H 1S 0.52447 85 2S 0.31476 86 11 H 1S 0.52559 87 2S 0.31878 88 12 H 1S 0.52570 89 2S 0.32406 90 13 C 1S 1.99185 91 2S 0.67783 92 2PX 0.69880 93 2PY 0.70412 94 2PZ 0.72341 95 3S 0.63647 96 3PX 0.30380 97 3PY 0.32029 98 3PZ 0.36460 99 4XX 0.00157 100 4YY -0.00158 101 4ZZ 0.00528 102 4XY 0.00852 103 4XZ 0.00239 104 4YZ 0.01124 105 14 H 1S 0.52559 106 2S 0.31877 107 15 H 1S 0.52447 108 2S 0.31476 109 16 H 1S 0.52570 110 2S 0.32406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011035 0.242850 -0.094789 0.012313 0.334351 0.366055 2 N 0.242850 6.822106 0.307052 -0.094791 -0.034992 -0.037151 3 N -0.094789 0.307052 6.822098 0.242857 0.017510 0.003291 4 C 0.012313 -0.094791 0.242857 5.011030 -0.000703 -0.000530 5 H 0.334351 -0.034992 0.017510 -0.000703 0.601732 -0.032433 6 H 0.366055 -0.037151 0.003291 -0.000530 -0.032433 0.588754 7 H -0.000530 0.003293 -0.037154 0.366058 0.000059 -0.000008 8 H -0.000703 0.017509 -0.034992 0.334350 0.000208 0.000059 9 C 0.358453 -0.049811 0.001389 -0.000571 -0.031383 -0.038171 10 H -0.036138 0.002835 0.000064 -0.000029 0.005224 -0.004041 11 H -0.035423 -0.001854 0.002063 -0.000133 -0.003758 0.005262 12 H -0.026917 0.003611 -0.000078 0.000007 -0.000162 -0.002748 13 C -0.000571 0.001387 -0.049809 0.358452 0.000033 0.000069 14 H -0.000133 0.002064 -0.001855 -0.035424 0.000023 -0.000007 15 H -0.000029 0.000064 0.002835 -0.036139 0.000031 0.000002 16 H 0.000007 -0.000078 0.003611 -0.026917 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.000530 -0.000703 0.358453 -0.036138 -0.035423 -0.026917 2 N 0.003293 0.017509 -0.049811 0.002835 -0.001854 0.003611 3 N -0.037154 -0.034992 0.001389 0.000064 0.002063 -0.000078 4 C 0.366058 0.334350 -0.000571 -0.000029 -0.000133 0.000007 5 H 0.000059 0.000208 -0.031383 0.005224 -0.003758 -0.000162 6 H -0.000008 0.000059 -0.038171 -0.004041 0.005262 -0.002748 7 H 0.588758 -0.032436 0.000069 0.000002 -0.000007 -0.000001 8 H -0.032436 0.601734 0.000033 0.000031 0.000023 0.000000 9 C 0.000069 0.000033 5.090062 0.374813 0.376328 0.367367 10 H 0.000002 0.000031 0.374813 0.553828 -0.029984 -0.027376 11 H -0.000007 0.000023 0.376328 -0.029984 0.560614 -0.028767 12 H -0.000001 0.000000 0.367367 -0.027376 -0.028767 0.564825 13 C -0.038170 -0.031380 -0.000005 0.000000 0.000003 0.000000 14 H 0.005262 -0.003757 0.000003 0.000000 0.000000 0.000000 15 H -0.004042 0.005225 0.000000 0.000000 0.000000 0.000000 16 H -0.002747 -0.000163 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000571 -0.000133 -0.000029 0.000007 2 N 0.001387 0.002064 0.000064 -0.000078 3 N -0.049809 -0.001855 0.002835 0.003611 4 C 0.358452 -0.035424 -0.036139 -0.026917 5 H 0.000033 0.000023 0.000031 0.000000 6 H 0.000069 -0.000007 0.000002 -0.000001 7 H -0.038170 0.005262 -0.004042 -0.002747 8 H -0.031380 -0.003757 0.005225 -0.000163 9 C -0.000005 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.090058 0.376328 0.374814 0.367368 14 H 0.376328 0.560612 -0.029985 -0.028767 15 H 0.374814 -0.029985 0.553830 -0.027376 16 H 0.367368 -0.028767 -0.027376 0.564822 Mulliken atomic charges: 1 1 C -0.129831 2 N -0.184094 3 N -0.184093 4 C -0.129831 5 H 0.144260 6 H 0.151598 7 H 0.151595 8 H 0.144259 9 C -0.448578 10 H 0.160772 11 H 0.155633 12 H 0.150239 13 C -0.448578 14 H 0.155635 15 H 0.160771 16 H 0.150241 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.166028 2 N -0.184094 3 N -0.184093 4 C 0.166023 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.018066 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.018069 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.231776 2 N -0.159933 3 N -0.159928 4 C 0.231769 5 H -0.054145 6 H -0.043668 7 H -0.043668 8 H -0.054145 9 C 0.077110 10 H -0.005461 11 H -0.018233 12 H -0.027446 13 C 0.077109 14 H -0.018231 15 H -0.005462 16 H -0.027444 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133963 2 N -0.159933 3 N -0.159928 4 C 0.133956 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.025971 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.025972 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.7000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1155 YY= -37.5000 ZZ= -39.8553 XY= -1.6451 XZ= 0.3559 YZ= 1.1190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7081 YY= -0.6764 ZZ= -3.0317 XY= -1.6451 XZ= 0.3559 YZ= 1.1190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0001 ZZZ= -0.0003 XYY= 0.0001 XXY= -0.0001 XXZ= 0.0003 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.7977 YYYY= -119.3410 ZZZZ= -80.1508 XXXY= -13.0235 XXXZ= -1.0889 YYYX= -2.4481 YYYZ= 2.6981 ZZZX= -1.4697 ZZZY= 0.8575 XXYY= -191.0812 XXZZ= -184.0894 YYZZ= -30.2718 XXYZ= -0.3733 YYXZ= -1.0107 ZZXY= 0.1013 N-N= 2.340136030722D+02 E-N=-1.089372072872D+03 KE= 2.653338765288D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.37153 21.96027 2 (A)--O -14.37102 21.96586 3 (A)--O -10.20558 15.88432 4 (A)--O -10.20558 15.88456 5 (A)--O -10.18049 15.88215 6 (A)--O -10.18049 15.88211 7 (A)--O -1.02142 2.11525 8 (A)--O -0.80791 1.53810 9 (A)--O -0.75129 1.44360 10 (A)--O -0.67348 1.53725 11 (A)--O -0.61277 1.45653 12 (A)--O -0.54941 1.51538 13 (A)--O -0.48236 1.26902 14 (A)--O -0.47662 1.04829 15 (A)--O -0.43996 1.02170 16 (A)--O -0.42896 1.32223 17 (A)--O -0.40008 1.25664 18 (A)--O -0.37947 1.13305 19 (A)--O -0.37904 1.31177 20 (A)--O -0.37612 1.14292 21 (A)--O -0.34549 1.21981 22 (A)--O -0.32980 1.45780 23 (A)--O -0.31525 1.50819 24 (A)--O -0.21784 1.91014 25 (A)--V -0.02804 2.01388 26 (A)--V 0.11219 0.96067 27 (A)--V 0.11516 0.96859 28 (A)--V 0.14896 0.93971 29 (A)--V 0.14960 1.09821 30 (A)--V 0.15096 1.05624 31 (A)--V 0.16054 0.95002 32 (A)--V 0.16693 1.16236 33 (A)--V 0.17642 0.93457 34 (A)--V 0.18736 1.05298 35 (A)--V 0.19335 1.02631 36 (A)--V 0.21068 1.86345 37 (A)--V 0.21907 1.33590 38 (A)--V 0.23697 1.70733 39 (A)--V 0.24144 1.46678 40 (A)--V 0.39365 2.18751 41 (A)--V 0.51174 1.61479 42 (A)--V 0.52250 2.03336 43 (A)--V 0.54103 1.60135 44 (A)--V 0.54737 1.74745 45 (A)--V 0.56156 1.85543 46 (A)--V 0.57603 2.00549 47 (A)--V 0.58891 2.20880 48 (A)--V 0.60854 2.84142 49 (A)--V 0.64163 2.42273 50 (A)--V 0.65525 2.74574 51 (A)--V 0.66735 2.21992 52 (A)--V 0.69528 2.65021 53 (A)--V 0.77548 2.39825 54 (A)--V 0.80729 2.58784 55 (A)--V 0.81028 2.68776 56 (A)--V 0.85141 2.62150 57 (A)--V 0.87212 2.50228 58 (A)--V 0.87625 2.44203 59 (A)--V 0.87752 2.47855 60 (A)--V 0.88595 2.65597 61 (A)--V 0.89033 2.50683 62 (A)--V 0.90158 2.50888 63 (A)--V 0.91799 2.42501 64 (A)--V 0.92972 2.49892 65 (A)--V 0.95511 2.59665 66 (A)--V 0.97332 2.74599 67 (A)--V 0.98224 2.37438 68 (A)--V 0.99296 2.42210 69 (A)--V 1.06822 2.16947 70 (A)--V 1.11135 2.13357 71 (A)--V 1.29039 2.31203 72 (A)--V 1.37152 2.55749 73 (A)--V 1.38674 2.67766 74 (A)--V 1.40364 2.55646 75 (A)--V 1.49610 2.56389 76 (A)--V 1.52505 2.51155 77 (A)--V 1.60054 2.78198 78 (A)--V 1.65726 2.74649 79 (A)--V 1.70076 2.93713 80 (A)--V 1.77560 2.97634 81 (A)--V 1.78288 3.07326 82 (A)--V 1.89437 3.12544 83 (A)--V 1.90714 3.34855 84 (A)--V 1.92738 3.21111 85 (A)--V 1.95202 3.35836 86 (A)--V 1.98280 3.42781 87 (A)--V 2.05005 3.44441 88 (A)--V 2.10225 3.37275 89 (A)--V 2.10910 3.52756 90 (A)--V 2.20568 3.58259 91 (A)--V 2.20579 3.58760 92 (A)--V 2.26044 3.69326 93 (A)--V 2.28878 3.73566 94 (A)--V 2.30570 3.64067 95 (A)--V 2.35008 3.71129 96 (A)--V 2.41633 3.83784 97 (A)--V 2.41945 3.82793 98 (A)--V 2.50017 3.93085 99 (A)--V 2.58483 4.23833 100 (A)--V 2.60273 4.01670 101 (A)--V 2.60631 4.23141 102 (A)--V 2.70678 4.49080 103 (A)--V 2.92294 4.87472 104 (A)--V 2.94185 4.45306 105 (A)--V 3.69449 9.77089 106 (A)--V 3.87646 9.95645 107 (A)--V 4.17285 10.21856 108 (A)--V 4.19170 10.20403 109 (A)--V 4.41015 10.31530 110 (A)--V 4.44410 10.30239 Total kinetic energy from orbitals= 2.653338765288D+02 Exact polarizability: 81.862 -4.744 49.083 -3.195 -0.386 48.633 Approx polarizability: 95.939 -7.210 66.818 -9.987 -0.550 73.959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009225 -0.000013354 0.000012833 2 7 -0.000007927 0.000015578 -0.000001887 3 7 0.000007491 -0.000015706 0.000001945 4 6 -0.000008826 0.000013162 -0.000010151 5 1 -0.000003885 0.000005641 0.000003381 6 1 -0.000002730 0.000007666 -0.000011159 7 1 0.000003335 -0.000007827 0.000010724 8 1 0.000003725 -0.000005661 -0.000005350 9 6 0.000002258 0.000002838 -0.000016611 10 1 -0.000002396 -0.000000623 -0.000002455 11 1 0.000001726 -0.000002495 0.000004875 12 1 0.000001143 -0.000002442 0.000002953 13 6 -0.000002546 -0.000002147 0.000015793 14 1 -0.000001749 0.000002101 -0.000004562 15 1 0.000002403 0.000000634 0.000002184 16 1 -0.000001247 0.000002634 -0.000002514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016611 RMS 0.000007323 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000009( 1) -0.000013( 17) 0.000013( 33) 2 N -0.000008( 2) 0.000016( 18) -0.000002( 34) 3 N 0.000007( 3) -0.000016( 19) 0.000002( 35) 4 C -0.000009( 4) 0.000013( 20) -0.000010( 36) 5 H -0.000004( 5) 0.000006( 21) 0.000003( 37) 6 H -0.000003( 6) 0.000008( 22) -0.000011( 38) 7 H 0.000003( 7) -0.000008( 23) 0.000011( 39) 8 H 0.000004( 8) -0.000006( 24) -0.000005( 40) 9 C 0.000002( 9) 0.000003( 25) -0.000017( 41) 10 H -0.000002( 10) -0.000001( 26) -0.000002( 42) 11 H 0.000002( 11) -0.000002( 27) 0.000005( 43) 12 H 0.000001( 12) -0.000002( 28) 0.000003( 44) 13 C -0.000003( 13) -0.000002( 29) 0.000016( 45) 14 H -0.000002( 14) 0.000002( 30) -0.000005( 46) 15 H 0.000002( 15) 0.000001( 31) 0.000002( 47) 16 H -0.000001( 16) 0.000003( 32) -0.000003( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000016611 RMS 0.000007323 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0136030722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 234.0136030722 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) = -267.908471899 A.U. after 9 cycles Convg = 0.7696D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37159 -14.37097 -10.20969 -10.20149 -10.18818 Alpha occ. eigenvalues -- -10.17282 -1.02143 -0.80826 -0.75122 -0.67363 Alpha occ. eigenvalues -- -0.61257 -0.54941 -0.48256 -0.47698 -0.43987 Alpha occ. eigenvalues -- -0.42920 -0.40143 -0.38229 -0.37822 -0.37299 Alpha occ. eigenvalues -- -0.34565 -0.32888 -0.31500 -0.21784 Alpha virt. eigenvalues -- -0.02805 0.10606 0.12094 0.14363 0.14712 Alpha virt. eigenvalues -- 0.15591 0.16159 0.16283 0.18128 0.18491 Alpha virt. eigenvalues -- 0.19633 0.21082 0.21802 0.23613 0.24397 Alpha virt. eigenvalues -- 0.39362 0.50992 0.52378 0.53763 0.54992 Alpha virt. eigenvalues -- 0.56145 0.57599 0.58980 0.60877 0.64099 Alpha virt. eigenvalues -- 0.65489 0.66844 0.69544 0.77538 0.80614 Alpha virt. eigenvalues -- 0.81121 0.85114 0.86876 0.87335 0.88069 Alpha virt. eigenvalues -- 0.88627 0.89191 0.90190 0.91821 0.93049 Alpha virt. eigenvalues -- 0.95456 0.97082 0.98444 0.99415 1.06816 Alpha virt. eigenvalues -- 1.11157 1.29040 1.37137 1.38666 1.40371 Alpha virt. eigenvalues -- 1.49580 1.52536 1.60054 1.65735 1.70065 Alpha virt. eigenvalues -- 1.77495 1.78354 1.89380 1.90709 1.92716 Alpha virt. eigenvalues -- 1.95259 1.98296 2.05010 2.10208 2.10911 Alpha virt. eigenvalues -- 2.20543 2.20591 2.26001 2.28916 2.30551 Alpha virt. eigenvalues -- 2.35047 2.41516 2.42078 2.50014 2.58417 Alpha virt. eigenvalues -- 2.60271 2.60703 2.70683 2.92292 2.94189 Alpha virt. eigenvalues -- 3.69448 3.87645 4.17093 4.19357 4.40935 Alpha virt. eigenvalues -- 4.44491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013319 0.241851 -0.096449 0.012310 0.332171 0.365635 2 N 0.241851 6.822994 0.306997 -0.093175 -0.034209 -0.037260 3 N -0.096449 0.306997 6.821527 0.243590 0.018097 0.003411 4 C 0.012310 -0.093175 0.243590 5.009605 -0.000715 -0.000517 5 H 0.332171 -0.034209 0.018097 -0.000715 0.603394 -0.032375 6 H 0.365635 -0.037260 0.003411 -0.000517 -0.032375 0.593151 7 H -0.000543 0.003175 -0.037034 0.366404 0.000058 -0.000008 8 H -0.000690 0.016948 -0.035764 0.336416 0.000208 0.000059 9 C 0.357563 -0.050123 0.001453 -0.000555 -0.031572 -0.039127 10 H -0.036148 0.003171 0.000054 -0.000031 0.005295 -0.004026 11 H -0.035104 -0.001715 0.002134 -0.000133 -0.003677 0.005306 12 H -0.027178 0.003685 -0.000079 0.000007 -0.000125 -0.002687 13 C -0.000587 0.001327 -0.049503 0.359022 0.000034 0.000069 14 H -0.000133 0.001995 -0.001988 -0.035748 0.000022 -0.000007 15 H -0.000027 0.000074 0.002519 -0.036151 0.000030 0.000002 16 H 0.000007 -0.000078 0.003539 -0.026637 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.000543 -0.000690 0.357563 -0.036148 -0.035104 -0.027178 2 N 0.003175 0.016948 -0.050123 0.003171 -0.001715 0.003685 3 N -0.037034 -0.035764 0.001453 0.000054 0.002134 -0.000079 4 C 0.366404 0.336416 -0.000555 -0.000031 -0.000133 0.000007 5 H 0.000058 0.000208 -0.031572 0.005295 -0.003677 -0.000125 6 H -0.000008 0.000059 -0.039127 -0.004026 0.005306 -0.002687 7 H 0.584423 -0.032495 0.000068 0.000002 -0.000007 -0.000001 8 H -0.032495 0.600133 0.000033 0.000031 0.000024 0.000000 9 C 0.000068 0.000033 5.095310 0.374124 0.376051 0.364738 10 H 0.000002 0.000031 0.374124 0.557285 -0.029966 -0.028321 11 H -0.000007 0.000024 0.376051 -0.029966 0.560902 -0.029455 12 H -0.000001 0.000000 0.364738 -0.028321 -0.029455 0.578860 13 C -0.037238 -0.031185 -0.000005 0.000000 0.000003 0.000000 14 H 0.005222 -0.003836 0.000003 0.000000 0.000000 0.000000 15 H -0.004058 0.005158 0.000000 0.000000 0.000000 0.000000 16 H -0.002802 -0.000197 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000587 -0.000133 -0.000027 0.000007 2 N 0.001327 0.001995 0.000074 -0.000078 3 N -0.049503 -0.001988 0.002519 0.003539 4 C 0.359022 -0.035748 -0.036151 -0.026637 5 H 0.000034 0.000022 0.000030 0.000000 6 H 0.000069 -0.000007 0.000002 -0.000001 7 H -0.037238 0.005222 -0.004058 -0.002802 8 H -0.031185 -0.003836 0.005158 -0.000197 9 C -0.000005 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.085494 0.376575 0.375464 0.369703 14 H 0.376575 0.560326 -0.030001 -0.028083 15 H 0.375464 -0.030001 0.550411 -0.026444 16 H 0.369703 -0.028083 -0.026444 0.551143 Mulliken atomic charges: 1 1 C -0.125997 2 N -0.185656 3 N -0.182503 4 C -0.133691 5 H 0.143362 6 H 0.148375 7 H 0.154834 8 H 0.145157 9 C -0.447960 10 H 0.158530 11 H 0.155636 12 H 0.140557 13 C -0.449172 14 H 0.155654 15 H 0.163023 16 H 0.159850 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.165741 2 N -0.185656 3 N -0.182503 4 C 0.166300 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.006764 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.029355 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.235986 2 N -0.169675 3 N -0.150029 4 C 0.227247 5 H -0.055149 6 H -0.047762 7 H -0.039518 8 H -0.053121 9 C 0.078777 10 H -0.007893 11 H -0.018855 12 H -0.036920 13 C 0.075462 14 H -0.017580 15 H -0.002959 16 H -0.018010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133075 2 N -0.169675 3 N -0.150029 4 C 0.134608 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.015109 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.036912 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.7022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3933 Y= 0.0227 Z= 0.0153 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1179 YY= -37.5003 ZZ= -39.8556 XY= -1.6444 XZ= 0.3556 YZ= 1.1192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7067 YY= -0.6757 ZZ= -3.0310 XY= -1.6444 XZ= 0.3556 YZ= 1.1192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4789 YYY= 0.0739 ZZZ= 0.0347 XYY= -0.4279 XXY= 0.1055 XXZ= -0.1143 XZZ= -0.3025 YZZ= 0.0288 YYZ= 0.0327 XYZ= 0.0247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.8764 YYYY= -119.3425 ZZZZ= -80.1522 XXXY= -13.0126 XXXZ= -1.0949 YYYX= -2.4468 YYYZ= 2.6986 ZZZX= -1.4702 ZZZY= 0.8579 XXYY= -191.0855 XXZZ= -184.0931 YYZZ= -30.2724 XXYZ= -0.3718 YYXZ= -1.0109 ZZXY= 0.1020 N-N= 2.340136030722D+02 E-N=-1.089371940057D+03 KE= 2.653339097912D+02 Exact polarizability: 81.892 -4.745 49.084 -3.193 -0.387 48.631 Approx polarizability: 95.982 -7.214 66.825 -9.984 -0.551 73.961 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299393 -0.000028033 -0.000029775 2 7 0.000170121 0.000296721 -0.000214751 3 7 0.000127835 0.000314708 -0.000216632 4 6 -0.000287742 -0.000046792 -0.000014254 5 1 0.000085592 -0.000030894 0.000112899 6 1 0.000074967 -0.000126091 0.000050311 7 1 0.000072838 -0.000099918 0.000051155 8 1 0.000080923 -0.000033388 0.000091744 9 6 -0.000114146 -0.000188550 0.000077819 10 1 -0.000128410 0.000086615 -0.000075203 11 1 -0.000069805 0.000070053 -0.000014339 12 1 0.000312066 -0.000092395 0.000087632 13 6 -0.000093586 -0.000188650 0.000091393 14 1 -0.000070368 0.000061190 -0.000015753 15 1 -0.000135693 0.000092890 -0.000069233 16 1 0.000274800 -0.000087464 0.000086985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314708 RMS 0.000142380 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0136030722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 234.0136030722 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) = -267.908471868 A.U. after 9 cycles Convg = 0.7696D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 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. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 59.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37159 -14.37097 -10.20969 -10.20149 -10.18818 Alpha occ. eigenvalues -- -10.17282 -1.02143 -0.80826 -0.75122 -0.67363 Alpha occ. eigenvalues -- -0.61257 -0.54941 -0.48256 -0.47698 -0.43987 Alpha occ. eigenvalues -- -0.42920 -0.40143 -0.38230 -0.37822 -0.37299 Alpha occ. eigenvalues -- -0.34565 -0.32888 -0.31500 -0.21784 Alpha virt. eigenvalues -- -0.02805 0.10606 0.12094 0.14363 0.14712 Alpha virt. eigenvalues -- 0.15591 0.16159 0.16283 0.18128 0.18490 Alpha virt. eigenvalues -- 0.19633 0.21082 0.21802 0.23612 0.24397 Alpha virt. eigenvalues -- 0.39362 0.50992 0.52378 0.53763 0.54992 Alpha virt. eigenvalues -- 0.56145 0.57599 0.58980 0.60877 0.64099 Alpha virt. eigenvalues -- 0.65490 0.66844 0.69544 0.77538 0.80613 Alpha virt. eigenvalues -- 0.81122 0.85114 0.86877 0.87334 0.88068 Alpha virt. eigenvalues -- 0.88628 0.89190 0.90190 0.91821 0.93049 Alpha virt. eigenvalues -- 0.95456 0.97082 0.98444 0.99414 1.06816 Alpha virt. eigenvalues -- 1.11157 1.29040 1.37137 1.38666 1.40371 Alpha virt. eigenvalues -- 1.49581 1.52536 1.60054 1.65735 1.70066 Alpha virt. eigenvalues -- 1.77494 1.78354 1.89380 1.90709 1.92716 Alpha virt. eigenvalues -- 1.95259 1.98296 2.05010 2.10208 2.10911 Alpha virt. eigenvalues -- 2.20542 2.20591 2.26001 2.28916 2.30551 Alpha virt. eigenvalues -- 2.35047 2.41518 2.42077 2.50014 2.58418 Alpha virt. eigenvalues -- 2.60271 2.60702 2.70683 2.92292 2.94189 Alpha virt. eigenvalues -- 3.69448 3.87645 4.17093 4.19357 4.40935 Alpha virt. eigenvalues -- 4.44491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009610 0.243583 -0.093172 0.012310 0.336417 0.366401 2 N 0.243583 6.821535 0.306997 -0.096451 -0.035764 -0.037031 3 N -0.093172 0.306997 6.822986 0.241858 0.016948 0.003173 4 C 0.012310 -0.096451 0.241858 5.013314 -0.000690 -0.000543 5 H 0.336417 -0.035764 0.016948 -0.000690 0.600129 -0.032491 6 H 0.366401 -0.037031 0.003173 -0.000543 -0.032491 0.584420 7 H -0.000517 0.003412 -0.037263 0.365637 0.000059 -0.000008 8 H -0.000715 0.018097 -0.034209 0.332171 0.000208 0.000058 9 C 0.359023 -0.049505 0.001329 -0.000587 -0.031188 -0.037239 10 H -0.036151 0.002520 0.000074 -0.000027 0.005158 -0.004057 11 H -0.035748 -0.001987 0.001994 -0.000133 -0.003836 0.005222 12 H -0.026638 0.003539 -0.000078 0.000007 -0.000197 -0.002803 13 C -0.000555 0.001451 -0.050122 0.357562 0.000033 0.000068 14 H -0.000133 0.002136 -0.001716 -0.035104 0.000024 -0.000007 15 H -0.000031 0.000054 0.003170 -0.036149 0.000031 0.000002 16 H 0.000007 -0.000079 0.003684 -0.027177 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.000517 -0.000715 0.359023 -0.036151 -0.035748 -0.026638 2 N 0.003412 0.018097 -0.049505 0.002520 -0.001987 0.003539 3 N -0.037263 -0.034209 0.001329 0.000074 0.001994 -0.000078 4 C 0.365637 0.332171 -0.000587 -0.000027 -0.000133 0.000007 5 H 0.000059 0.000208 -0.031188 0.005158 -0.003836 -0.000197 6 H -0.000008 0.000058 -0.037239 -0.004057 0.005222 -0.002803 7 H 0.593157 -0.032378 0.000069 0.000002 -0.000007 -0.000001 8 H -0.032378 0.603395 0.000034 0.000030 0.000022 0.000000 9 C 0.000069 0.000034 5.085498 0.375463 0.376576 0.369702 10 H 0.000002 0.000030 0.375463 0.550410 -0.030001 -0.026444 11 H -0.000007 0.000022 0.376576 -0.030001 0.560326 -0.028083 12 H -0.000001 0.000000 0.369702 -0.026444 -0.028083 0.551146 13 C -0.039126 -0.031569 -0.000005 0.000000 0.000003 0.000000 14 H 0.005306 -0.003676 0.000003 0.000000 0.000000 0.000000 15 H -0.004027 0.005295 0.000000 0.000000 0.000000 0.000000 16 H -0.002686 -0.000126 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000555 -0.000133 -0.000031 0.000007 2 N 0.001451 0.002136 0.000054 -0.000079 3 N -0.050122 -0.001716 0.003170 0.003684 4 C 0.357562 -0.035104 -0.036149 -0.027177 5 H 0.000033 0.000024 0.000031 0.000000 6 H 0.000068 -0.000007 0.000002 -0.000001 7 H -0.039126 0.005306 -0.004027 -0.002686 8 H -0.031569 -0.003676 0.005295 -0.000126 9 C -0.000005 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.095306 0.376051 0.374124 0.364738 14 H 0.376051 0.560898 -0.029966 -0.029455 15 H 0.374124 -0.029966 0.557288 -0.028322 16 H 0.364738 -0.029455 -0.028322 0.578857 Mulliken atomic charges: 1 1 C -0.133691 2 N -0.182504 3 N -0.185655 4 C -0.125997 5 H 0.145159 6 H 0.154836 7 H 0.148371 8 H 0.143362 9 C -0.449172 10 H 0.163023 11 H 0.155653 12 H 0.159848 13 C -0.447960 14 H 0.155640 15 H 0.158529 16 H 0.140559 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.166304 2 N -0.182504 3 N -0.185655 4 C 0.165736 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.029352 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.006767 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.227254 2 N -0.150035 3 N -0.169669 4 C 0.235979 5 H -0.053120 6 H -0.039519 7 H -0.047763 8 H -0.055148 9 C 0.075462 10 H -0.002959 11 H -0.017581 12 H -0.018012 13 C 0.078776 14 H -0.018852 15 H -0.007895 16 H -0.036919 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.134615 2 N -0.150035 3 N -0.169669 4 C 0.133068 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.036911 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.015110 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.7022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3932 Y= -0.0228 Z= -0.0154 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1179 YY= -37.5003 ZZ= -39.8556 XY= -1.6444 XZ= 0.3556 YZ= 1.1191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7067 YY= -0.6757 ZZ= -3.0310 XY= -1.6444 XZ= 0.3556 YZ= 1.1191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4769 YYY= -0.0741 ZZZ= -0.0352 XYY= 0.4281 XXY= -0.1057 XXZ= 0.1149 XZZ= 0.3026 YZZ= -0.0285 YYZ= -0.0326 XYZ= -0.0246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.8758 YYYY= -119.3425 ZZZZ= -80.1522 XXXY= -13.0129 XXXZ= -1.0958 YYYX= -2.4468 YYYZ= 2.6986 ZZZX= -1.4702 ZZZY= 0.8579 XXYY= -191.0855 XXZZ= -184.0933 YYZZ= -30.2724 XXYZ= -0.3718 YYXZ= -1.0109 ZZXY= 0.1021 N-N= 2.340136030722D+02 E-N=-1.089371940557D+03 KE= 2.653339100137D+02 Exact polarizability: 81.892 -4.745 49.084 -3.193 -0.387 48.631 Approx polarizability: 95.982 -7.214 66.825 -9.984 -0.551 73.961 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288492 0.000049505 0.000015005 2 7 -0.000127466 -0.000314899 0.000216593 3 7 -0.000169609 -0.000296771 0.000214863 4 6 0.000299963 0.000030435 0.000030337 5 1 -0.000081462 0.000031582 -0.000092426 6 1 -0.000073450 0.000099804 -0.000051688 7 1 -0.000075538 0.000126052 -0.000050730 8 1 -0.000086111 0.000029130 -0.000113542 9 6 0.000093253 0.000187602 -0.000090985 10 1 0.000135591 -0.000093102 0.000069124 11 1 0.000070674 -0.000060892 0.000015499 12 1 -0.000274644 0.000087795 -0.000086579 13 6 0.000113829 0.000187644 -0.000077409 14 1 0.000070083 -0.000069671 0.000014129 15 1 0.000128305 -0.000086875 0.000075137 16 1 -0.000311909 0.000092662 -0.000087326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314899 RMS 0.000142408 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0136030722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 234.0136030722 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) = -267.908413380 A.U. after 9 cycles Convg = 0.5409D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 59.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37154 -14.37102 -10.20691 -10.20427 -10.18154 Alpha occ. eigenvalues -- -10.17945 -1.02143 -0.80793 -0.75131 -0.67349 Alpha occ. eigenvalues -- -0.61278 -0.54942 -0.48238 -0.47664 -0.43998 Alpha occ. eigenvalues -- -0.42897 -0.40012 -0.37958 -0.37893 -0.37608 Alpha occ. eigenvalues -- -0.34548 -0.32979 -0.31525 -0.21785 Alpha virt. eigenvalues -- -0.02804 0.11198 0.11499 0.14832 0.15006 Alpha virt. eigenvalues -- 0.15108 0.16030 0.16695 0.17653 0.18762 Alpha virt. eigenvalues -- 0.19351 0.21065 0.21913 0.23688 0.24154 Alpha virt. eigenvalues -- 0.39365 0.51172 0.52247 0.54102 0.54736 Alpha virt. eigenvalues -- 0.56147 0.57610 0.58887 0.60859 0.64162 Alpha virt. eigenvalues -- 0.65528 0.66735 0.69527 0.77547 0.80686 Alpha virt. eigenvalues -- 0.81066 0.85138 0.87184 0.87611 0.87775 Alpha virt. eigenvalues -- 0.88604 0.89035 0.90156 0.91794 0.92975 Alpha virt. eigenvalues -- 0.95518 0.97314 0.98244 0.99300 1.06822 Alpha virt. eigenvalues -- 1.11135 1.29039 1.37152 1.38673 1.40364 Alpha virt. eigenvalues -- 1.49610 1.52505 1.60054 1.65726 1.70075 Alpha virt. eigenvalues -- 1.77559 1.78287 1.89436 1.90713 1.92738 Alpha virt. eigenvalues -- 1.95201 1.98279 2.05005 2.10224 2.10909 Alpha virt. eigenvalues -- 2.20541 2.20604 2.26043 2.28878 2.30570 Alpha virt. eigenvalues -- 2.35008 2.41632 2.41945 2.50017 2.58483 Alpha virt. eigenvalues -- 2.60272 2.60630 2.70678 2.92293 2.94185 Alpha virt. eigenvalues -- 3.69448 3.87645 4.17283 4.19169 4.41014 Alpha virt. eigenvalues -- 4.44411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007295 0.243068 -0.094395 0.012313 0.337001 0.368002 2 N 0.243068 6.823753 0.307039 -0.095181 -0.035167 -0.036889 3 N -0.094395 0.307039 6.820516 0.242550 0.017251 0.003250 4 C 0.012313 -0.095181 0.242550 5.015217 -0.000692 -0.000525 5 H 0.337001 -0.035167 0.017251 -0.000692 0.593589 -0.031368 6 H 0.368002 -0.036889 0.003250 -0.000525 -0.031368 0.578037 7 H -0.000535 0.003335 -0.037412 0.363956 0.000059 -0.000008 8 H -0.000715 0.017770 -0.034807 0.331593 0.000208 0.000059 9 C 0.357918 -0.049607 0.001359 -0.000580 -0.031498 -0.037931 10 H -0.036184 0.002916 0.000068 -0.000030 0.005217 -0.004014 11 H -0.035618 -0.001858 0.002107 -0.000135 -0.003750 0.005252 12 H -0.026439 0.003560 -0.000078 0.000007 -0.000154 -0.002730 13 C -0.000563 0.001415 -0.050008 0.358852 0.000033 0.000067 14 H -0.000131 0.002021 -0.001851 -0.035227 0.000022 -0.000007 15 H -0.000029 0.000060 0.002753 -0.036087 0.000029 0.000002 16 H 0.000007 -0.000079 0.003664 -0.027399 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.000535 -0.000715 0.357918 -0.036184 -0.035618 -0.026439 2 N 0.003335 0.017770 -0.049607 0.002916 -0.001858 0.003560 3 N -0.037412 -0.034807 0.001359 0.000068 0.002107 -0.000078 4 C 0.363956 0.331593 -0.000580 -0.000030 -0.000135 0.000007 5 H 0.000059 0.000208 -0.031498 0.005217 -0.003750 -0.000154 6 H -0.000008 0.000059 -0.037931 -0.004014 0.005252 -0.002730 7 H 0.599675 -0.033517 0.000070 0.000002 -0.000007 -0.000001 8 H -0.033517 0.610009 0.000034 0.000032 0.000024 0.000000 9 C 0.000070 0.000034 5.092329 0.373650 0.374637 0.368554 10 H 0.000002 0.000032 0.373650 0.560156 -0.030989 -0.027297 11 H -0.000007 0.000024 0.374637 -0.030989 0.570101 -0.028947 12 H -0.000001 0.000000 0.368554 -0.027297 -0.028947 0.559147 13 C -0.038405 -0.031263 -0.000005 0.000000 0.000003 0.000000 14 H 0.005271 -0.003764 0.000003 0.000000 0.000000 0.000000 15 H -0.004069 0.005231 0.000000 0.000000 0.000000 0.000000 16 H -0.002765 -0.000172 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000563 -0.000131 -0.000029 0.000007 2 N 0.001415 0.002021 0.000060 -0.000079 3 N -0.050008 -0.001851 0.002753 0.003664 4 C 0.358852 -0.035227 -0.036087 -0.027399 5 H 0.000033 0.000022 0.000029 0.000000 6 H 0.000067 -0.000007 0.000002 -0.000001 7 H -0.038405 0.005271 -0.004069 -0.002765 8 H -0.031263 -0.003764 0.005231 -0.000172 9 C -0.000005 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.088083 0.377906 0.375926 0.366142 14 H 0.377906 0.551279 -0.028996 -0.028586 15 H 0.375926 -0.028996 0.547566 -0.027454 16 H 0.366142 -0.028586 -0.027454 0.570534 Mulliken atomic charges: 1 1 C -0.130997 2 N -0.186155 3 N -0.182007 4 C -0.128633 5 H 0.149219 6 H 0.158802 7 H 0.144349 8 H 0.139278 9 C -0.448933 10 H 0.156473 11 H 0.149181 12 H 0.154377 13 C -0.448186 14 H 0.162059 15 H 0.165066 16 H 0.146107 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.177024 2 N -0.186155 3 N -0.182007 4 C 0.154994 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.011098 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.025046 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.227571 2 N -0.159422 3 N -0.160416 4 C 0.235983 5 H -0.049594 6 H -0.036812 7 H -0.050553 8 H -0.058700 9 C 0.078988 10 H -0.009161 11 H -0.023647 12 H -0.024439 13 C 0.075174 14 H -0.012828 15 H -0.001737 16 H -0.030407 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141165 2 N -0.159422 3 N -0.160416 4 C 0.126729 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.021741 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.030202 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.7014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0228 Y= -0.2358 Z= 0.0018 Tot= 0.2369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1158 YY= -37.5011 ZZ= -39.8559 XY= -1.6449 XZ= 0.3558 YZ= 1.1188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7085 YY= -0.6768 ZZ= -3.0316 XY= -1.6449 XZ= 0.3558 YZ= 1.1188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2253 YYY= -0.6636 ZZZ= 0.0324 XYY= 0.0367 XXY= -1.3141 XXZ= 0.0418 XZZ= -0.0192 YZZ= -0.2696 YYZ= -0.0544 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.8029 YYYY= -119.3470 ZZZZ= -80.1534 XXXY= -13.0231 XXXZ= -1.0892 YYYX= -2.4470 YYYZ= 2.6970 ZZZX= -1.4699 ZZZY= 0.8572 XXYY= -191.0870 XXZZ= -184.0929 YYZZ= -30.2740 XXYZ= -0.3745 YYXZ= -1.0107 ZZXY= 0.1016 N-N= 2.340136030722D+02 E-N=-1.089371847979D+03 KE= 2.653338535436D+02 Exact polarizability: 81.865 -4.744 49.083 -3.194 -0.386 48.632 Approx polarizability: 95.943 -7.210 66.822 -9.987 -0.549 73.962 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043992 -0.000446048 -0.000009207 2 7 0.000067030 0.000352060 0.000055541 3 7 0.000067546 0.000365099 0.000024212 4 6 -0.000045100 -0.000490449 0.000007665 5 1 0.000073579 0.000036463 -0.000189947 6 1 -0.000014646 0.000083588 0.000199458 7 1 -0.000008328 0.000129000 0.000199825 8 1 0.000069434 0.000047015 -0.000210967 9 6 0.000031987 -0.000136755 -0.000041142 10 1 0.000032631 -0.000002586 -0.000160380 11 1 -0.000037169 0.000117645 0.000190418 12 1 -0.000114442 -0.000018119 -0.000035127 13 6 0.000047759 -0.000103040 -0.000028272 14 1 -0.000038085 0.000090186 0.000186302 15 1 0.000029644 -0.000006672 -0.000155280 16 1 -0.000117848 -0.000017386 -0.000033100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490449 RMS 0.000153041 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0136030722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 234.0136030722 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) = -267.908413310 A.U. after 9 cycles Convg = 0.5409D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 59.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37154 -14.37102 -10.20691 -10.20427 -10.18154 Alpha occ. eigenvalues -- -10.17945 -1.02143 -0.80793 -0.75131 -0.67349 Alpha occ. eigenvalues -- -0.61278 -0.54942 -0.48238 -0.47664 -0.43998 Alpha occ. eigenvalues -- -0.42897 -0.40012 -0.37958 -0.37893 -0.37608 Alpha occ. eigenvalues -- -0.34548 -0.32979 -0.31525 -0.21785 Alpha virt. eigenvalues -- -0.02804 0.11198 0.11499 0.14832 0.15006 Alpha virt. eigenvalues -- 0.15108 0.16030 0.16695 0.17653 0.18762 Alpha virt. eigenvalues -- 0.19352 0.21065 0.21913 0.23688 0.24155 Alpha virt. eigenvalues -- 0.39365 0.51172 0.52247 0.54102 0.54736 Alpha virt. eigenvalues -- 0.56147 0.57610 0.58887 0.60859 0.64162 Alpha virt. eigenvalues -- 0.65528 0.66735 0.69527 0.77547 0.80687 Alpha virt. eigenvalues -- 0.81065 0.85138 0.87184 0.87610 0.87775 Alpha virt. eigenvalues -- 0.88605 0.89035 0.90156 0.91794 0.92975 Alpha virt. eigenvalues -- 0.95518 0.97314 0.98244 0.99300 1.06822 Alpha virt. eigenvalues -- 1.11135 1.29039 1.37152 1.38673 1.40364 Alpha virt. eigenvalues -- 1.49610 1.52504 1.60054 1.65726 1.70075 Alpha virt. eigenvalues -- 1.77559 1.78287 1.89436 1.90713 1.92738 Alpha virt. eigenvalues -- 1.95201 1.98279 2.05005 2.10224 2.10909 Alpha virt. eigenvalues -- 2.20540 2.20605 2.26043 2.28878 2.30570 Alpha virt. eigenvalues -- 2.35008 2.41633 2.41945 2.50017 2.58483 Alpha virt. eigenvalues -- 2.60272 2.60631 2.70678 2.92293 2.94185 Alpha virt. eigenvalues -- 3.69448 3.87645 4.17283 4.19169 4.41014 Alpha virt. eigenvalues -- 4.44411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015222 0.242543 -0.095178 0.012313 0.331595 0.363953 2 N 0.242543 6.820524 0.307038 -0.094398 -0.034806 -0.037409 3 N -0.095178 0.307038 6.823746 0.243075 0.017770 0.003333 4 C 0.012313 -0.094398 0.243075 5.007290 -0.000715 -0.000535 5 H 0.331595 -0.034806 0.017770 -0.000715 0.610003 -0.033513 6 H 0.363953 -0.037409 0.003333 -0.000535 -0.033513 0.599672 7 H -0.000525 0.003252 -0.036891 0.368005 0.000059 -0.000008 8 H -0.000692 0.017251 -0.035167 0.337000 0.000208 0.000059 9 C 0.358853 -0.050010 0.001417 -0.000563 -0.031266 -0.038406 10 H -0.036087 0.002754 0.000060 -0.000029 0.005231 -0.004068 11 H -0.035226 -0.001850 0.002019 -0.000131 -0.003765 0.005271 12 H -0.027399 0.003664 -0.000079 0.000007 -0.000171 -0.002766 13 C -0.000580 0.001357 -0.049605 0.357917 0.000034 0.000070 14 H -0.000136 0.002109 -0.001859 -0.035618 0.000024 -0.000007 15 H -0.000030 0.000068 0.002915 -0.036185 0.000032 0.000002 16 H 0.000007 -0.000078 0.003560 -0.026438 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.000525 -0.000692 0.358853 -0.036087 -0.035226 -0.027399 2 N 0.003252 0.017251 -0.050010 0.002754 -0.001850 0.003664 3 N -0.036891 -0.035167 0.001417 0.000060 0.002019 -0.000079 4 C 0.368005 0.337000 -0.000563 -0.000029 -0.000131 0.000007 5 H 0.000059 0.000208 -0.031266 0.005231 -0.003765 -0.000171 6 H -0.000008 0.000059 -0.038406 -0.004068 0.005271 -0.002766 7 H 0.578043 -0.031371 0.000067 0.000002 -0.000007 -0.000001 8 H -0.031371 0.593588 0.000033 0.000029 0.000022 0.000000 9 C 0.000067 0.000033 5.088087 0.375925 0.377907 0.366142 10 H 0.000002 0.000029 0.375925 0.547566 -0.028995 -0.027454 11 H -0.000007 0.000022 0.377907 -0.028995 0.551279 -0.028586 12 H -0.000001 0.000000 0.366142 -0.027454 -0.028586 0.570538 13 C -0.037931 -0.031494 -0.000005 0.000000 0.000003 0.000000 14 H 0.005252 -0.003749 0.000003 0.000000 0.000000 0.000000 15 H -0.004015 0.005217 0.000000 0.000000 0.000000 0.000000 16 H -0.002729 -0.000155 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000580 -0.000136 -0.000030 0.000007 2 N 0.001357 0.002109 0.000068 -0.000078 3 N -0.049605 -0.001859 0.002915 0.003560 4 C 0.357917 -0.035618 -0.036185 -0.026438 5 H 0.000034 0.000024 0.000032 0.000000 6 H 0.000070 -0.000007 0.000002 -0.000001 7 H -0.037931 0.005252 -0.004015 -0.002729 8 H -0.031494 -0.003749 0.005217 -0.000155 9 C -0.000005 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.092325 0.374636 0.373650 0.368555 14 H 0.374636 0.570098 -0.030989 -0.028947 15 H 0.373650 -0.030989 0.560160 -0.027298 16 H 0.368555 -0.028947 -0.027298 0.559144 Mulliken atomic charges: 1 1 C -0.128633 2 N -0.182009 3 N -0.186153 4 C -0.130997 5 H 0.139281 6 H 0.144351 7 H 0.158798 8 H 0.149219 9 C -0.448186 10 H 0.165064 11 H 0.162058 12 H 0.146105 13 C -0.448934 14 H 0.149184 15 H 0.156471 16 H 0.154379 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.154999 2 N -0.182009 3 N -0.186153 4 C 0.177020 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.025042 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.011101 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.235990 2 N -0.160421 3 N -0.159417 4 C 0.227564 5 H -0.058699 6 H -0.050554 7 H -0.036813 8 H -0.049593 9 C 0.075175 10 H -0.001737 11 H -0.012829 12 H -0.030409 13 C 0.078988 14 H -0.023644 15 H -0.009163 16 H -0.024438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126737 2 N -0.160421 3 N -0.159417 4 C 0.141158 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.030200 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.021742 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.7014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0228 Y= 0.2357 Z= -0.0019 Tot= 0.2368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1158 YY= -37.5011 ZZ= -39.8559 XY= -1.6449 XZ= 0.3558 YZ= 1.1188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7085 YY= -0.6768 ZZ= -3.0316 XY= -1.6449 XZ= 0.3558 YZ= 1.1188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2274 YYY= 0.6634 ZZZ= -0.0329 XYY= -0.0365 XXY= 1.3139 XXZ= -0.0412 XZZ= 0.0194 YZZ= 0.2699 YYZ= 0.0546 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.8031 YYYY= -119.3471 ZZZZ= -80.1534 XXXY= -13.0230 XXXZ= -1.0891 YYYX= -2.4469 YYYZ= 2.6969 ZZZX= -1.4701 ZZZY= 0.8572 XXYY= -191.0870 XXZZ= -184.0929 YYZZ= -30.2740 XXYZ= -0.3745 YYXZ= -1.0106 ZZXY= 0.1015 N-N= 2.340136030722D+02 E-N=-1.089371847203D+03 KE= 2.653338536758D+02 Exact polarizability: 81.864 -4.744 49.083 -3.194 -0.386 48.632 Approx polarizability: 95.943 -7.210 66.822 -9.987 -0.549 73.962 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045802 0.000492950 -0.000006971 2 7 -0.000067165 -0.000365190 -0.000024212 3 7 -0.000066529 -0.000352210 -0.000055467 4 6 0.000044607 0.000448660 0.000009826 5 1 -0.000069923 -0.000048721 0.000210274 6 1 0.000007702 -0.000129141 -0.000200294 7 1 0.000014091 -0.000083604 -0.000199943 8 1 -0.000074149 -0.000038320 0.000189312 9 6 -0.000048096 0.000102081 0.000028712 10 1 -0.000029728 0.000006498 0.000155158 11 1 0.000038347 -0.000089916 -0.000186541 12 1 0.000118011 0.000017675 0.000033463 13 6 -0.000032302 0.000135758 0.000041519 14 1 0.000037489 -0.000117233 -0.000190642 15 1 -0.000032753 0.000002286 0.000160328 16 1 0.000114593 0.000018428 0.000035477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492950 RMS 0.000153387 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0136030722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 234.0136030722 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) = -267.908412587 A.U. after 9 cycles Convg = 0.3078D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37154 -14.37102 -10.20577 -10.20540 -10.18076 Alpha occ. eigenvalues -- -10.18023 -1.02143 -0.80792 -0.75130 -0.67349 Alpha occ. eigenvalues -- -0.61278 -0.54942 -0.48237 -0.47663 -0.43997 Alpha occ. eigenvalues -- -0.42897 -0.40009 -0.37952 -0.37903 -0.37609 Alpha occ. eigenvalues -- -0.34549 -0.32980 -0.31526 -0.21785 Alpha virt. eigenvalues -- -0.02804 0.11208 0.11505 0.14900 0.14949 Alpha virt. eigenvalues -- 0.15086 0.16053 0.16697 0.17650 0.18739 Alpha virt. eigenvalues -- 0.19348 0.21072 0.21911 0.23695 0.24146 Alpha virt. eigenvalues -- 0.39365 0.51172 0.52250 0.54102 0.54737 Alpha virt. eigenvalues -- 0.56157 0.57601 0.58891 0.60854 0.64162 Alpha virt. eigenvalues -- 0.65524 0.66734 0.69527 0.77547 0.80728 Alpha virt. eigenvalues -- 0.81028 0.85140 0.87201 0.87596 0.87783 Alpha virt. eigenvalues -- 0.88594 0.89035 0.90160 0.91798 0.92970 Alpha virt. eigenvalues -- 0.95510 0.97336 0.98226 0.99300 1.06822 Alpha virt. eigenvalues -- 1.11135 1.29039 1.37151 1.38673 1.40363 Alpha virt. eigenvalues -- 1.49610 1.52505 1.60053 1.65726 1.70075 Alpha virt. eigenvalues -- 1.77559 1.78287 1.89436 1.90713 1.92738 Alpha virt. eigenvalues -- 1.95201 1.98280 2.05004 2.10224 2.10909 Alpha virt. eigenvalues -- 2.20567 2.20579 2.26043 2.28878 2.30569 Alpha virt. eigenvalues -- 2.35007 2.41632 2.41945 2.50017 2.58482 Alpha virt. eigenvalues -- 2.60272 2.60630 2.70677 2.92293 2.94185 Alpha virt. eigenvalues -- 3.69448 3.87645 4.17284 4.19169 4.41014 Alpha virt. eigenvalues -- 4.44410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012608 0.242865 -0.094452 0.012314 0.330838 0.367464 2 N 0.242865 6.816725 0.306987 -0.095111 -0.034998 -0.036664 3 N -0.094452 0.306987 6.827612 0.242802 0.017576 0.003235 4 C 0.012314 -0.095111 0.242802 5.009696 -0.000724 -0.000516 5 H 0.330838 -0.034998 0.017576 -0.000724 0.614036 -0.032672 6 H 0.367464 -0.036664 0.003235 -0.000516 -0.032672 0.580310 7 H -0.000543 0.003351 -0.037648 0.364564 0.000062 -0.000008 8 H -0.000683 0.017432 -0.034967 0.337660 0.000208 0.000056 9 C 0.358146 -0.049639 0.001330 -0.000570 -0.032026 -0.037498 10 H -0.035524 0.002840 0.000049 -0.000028 0.005230 -0.003993 11 H -0.035878 -0.001895 0.002082 -0.000133 -0.003822 0.005268 12 H -0.027013 0.003619 -0.000078 0.000007 -0.000086 -0.002795 13 C -0.000572 0.001445 -0.049979 0.358780 0.000034 0.000068 14 H -0.000133 0.002046 -0.001813 -0.034973 0.000023 -0.000007 15 H -0.000030 0.000079 0.002830 -0.036759 0.000032 0.000002 16 H 0.000007 -0.000078 0.003604 -0.026823 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.000543 -0.000683 0.358146 -0.035524 -0.035878 -0.027013 2 N 0.003351 0.017432 -0.049639 0.002840 -0.001895 0.003619 3 N -0.037648 -0.034967 0.001330 0.000049 0.002082 -0.000078 4 C 0.364564 0.337660 -0.000570 -0.000028 -0.000133 0.000007 5 H 0.000062 0.000208 -0.032026 0.005230 -0.003822 -0.000086 6 H -0.000008 0.000056 -0.037498 -0.003993 0.005268 -0.002795 7 H 0.597318 -0.032194 0.000070 0.000002 -0.000007 -0.000001 8 H -0.032194 0.589685 0.000032 0.000029 0.000023 0.000000 9 C 0.000070 0.000032 5.090757 0.376446 0.374834 0.366852 10 H 0.000002 0.000029 0.376446 0.542711 -0.029823 -0.026711 11 H -0.000007 0.000023 0.374834 -0.029823 0.569530 -0.029621 12 H -0.000001 0.000000 0.366852 -0.026711 -0.029621 0.567451 13 C -0.038848 -0.030743 -0.000005 0.000000 0.000003 0.000000 14 H 0.005256 -0.003693 0.000003 0.000000 0.000000 0.000000 15 H -0.004091 0.005219 0.000000 0.000000 0.000000 0.000000 16 H -0.002700 -0.000238 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000572 -0.000133 -0.000030 0.000007 2 N 0.001445 0.002046 0.000079 -0.000078 3 N -0.049979 -0.001813 0.002830 0.003604 4 C 0.358780 -0.034973 -0.036759 -0.026823 5 H 0.000034 0.000023 0.000032 0.000000 6 H 0.000068 -0.000007 0.000002 -0.000001 7 H -0.038848 0.005256 -0.004091 -0.002700 8 H -0.030743 -0.003693 0.005219 -0.000238 9 C -0.000005 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.089550 0.377730 0.373022 0.367890 14 H 0.377730 0.551815 -0.030140 -0.027923 15 H 0.373022 -0.030140 0.565153 -0.028044 16 H 0.367890 -0.027923 -0.028044 0.562186 Mulliken atomic charges: 1 1 C -0.129416 2 N -0.179002 3 N -0.189168 4 C -0.130184 5 H 0.136288 6 H 0.157752 7 H 0.145419 8 H 0.152174 9 C -0.448731 10 H 0.168771 11 H 0.149440 12 H 0.148375 13 C -0.448376 14 H 0.161810 15 H 0.152728 16 H 0.152121 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.164623 2 N -0.179002 3 N -0.189168 4 C 0.167409 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.017856 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.018282 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.231493 2 N -0.155494 3 N -0.164357 4 C 0.232077 5 H -0.060035 6 H -0.038457 7 H -0.048886 8 H -0.048285 9 C 0.077290 10 H 0.000802 11 H -0.023052 12 H -0.028932 13 C 0.076893 14 H -0.013412 15 H -0.011738 16 H -0.025907 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.133001 2 N -0.155494 3 N -0.164357 4 C 0.134905 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.026109 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.025836 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.7014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0153 Y= 0.0018 Z= -0.2336 Tot= 0.2342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1155 YY= -37.5009 ZZ= -39.8563 XY= -1.6453 XZ= 0.3560 YZ= 1.1193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7087 YY= -0.6766 ZZ= -3.0320 XY= -1.6453 XZ= 0.3560 YZ= 1.1193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= -0.0635 ZZZ= -0.4994 XYY= 0.0349 XXY= 0.0259 XXZ= -1.2286 XZZ= 0.0351 YZZ= 0.0439 YYZ= -0.3350 XYZ= -0.0439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.7958 YYYY= -119.3454 ZZZZ= -80.1554 XXXY= -13.0266 XXXZ= -1.0845 YYYX= -2.4482 YYYZ= 2.6986 ZZZX= -1.4693 ZZZY= 0.8587 XXYY= -191.0858 XXZZ= -184.0951 YYZZ= -30.2743 XXYZ= -0.3720 YYXZ= -1.0105 ZZXY= 0.1011 N-N= 2.340136030722D+02 E-N=-1.089371812586D+03 KE= 2.653338420377D+02 Exact polarizability: 81.862 -4.744 49.082 -3.194 -0.387 48.631 Approx polarizability: 95.940 -7.210 66.820 -9.986 -0.551 73.962 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037874 0.000026260 -0.000563745 2 7 0.000164516 -0.000080858 0.000410349 3 7 0.000165008 -0.000061542 0.000387936 4 6 -0.000040667 -0.000020139 -0.000536107 5 1 -0.000101626 -0.000105366 0.000197745 6 1 -0.000014160 0.000137578 0.000064365 7 1 -0.000006315 0.000168394 0.000069142 8 1 -0.000106193 -0.000102140 0.000163164 9 6 -0.000012538 0.000000285 -0.000214577 10 1 0.000013652 -0.000123050 0.000156548 11 1 -0.000077591 0.000176301 0.000074981 12 1 0.000061378 -0.000042684 -0.000120211 13 6 0.000003873 0.000039235 -0.000212898 14 1 -0.000079123 0.000160242 0.000064429 15 1 0.000009430 -0.000122548 0.000178132 16 1 0.000058229 -0.000049969 -0.000119253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563745 RMS 0.000174220 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. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.0136030722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 234.0136030722 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) = -267.908412492 A.U. after 9 cycles Convg = 0.3078D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 59.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37154 -14.37102 -10.20577 -10.20540 -10.18076 Alpha occ. eigenvalues -- -10.18023 -1.02143 -0.80792 -0.75130 -0.67349 Alpha occ. eigenvalues -- -0.61278 -0.54942 -0.48237 -0.47663 -0.43997 Alpha occ. eigenvalues -- -0.42897 -0.40009 -0.37952 -0.37903 -0.37609 Alpha occ. eigenvalues -- -0.34549 -0.32980 -0.31526 -0.21785 Alpha virt. eigenvalues -- -0.02804 0.11208 0.11504 0.14900 0.14949 Alpha virt. eigenvalues -- 0.15086 0.16053 0.16697 0.17650 0.18739 Alpha virt. eigenvalues -- 0.19348 0.21072 0.21911 0.23695 0.24146 Alpha virt. eigenvalues -- 0.39365 0.51172 0.52250 0.54102 0.54737 Alpha virt. eigenvalues -- 0.56157 0.57601 0.58891 0.60854 0.64162 Alpha virt. eigenvalues -- 0.65524 0.66734 0.69527 0.77547 0.80728 Alpha virt. eigenvalues -- 0.81028 0.85140 0.87201 0.87596 0.87782 Alpha virt. eigenvalues -- 0.88594 0.89035 0.90160 0.91798 0.92970 Alpha virt. eigenvalues -- 0.95510 0.97336 0.98226 0.99300 1.06822 Alpha virt. eigenvalues -- 1.11135 1.29039 1.37152 1.38673 1.40363 Alpha virt. eigenvalues -- 1.49610 1.52505 1.60053 1.65726 1.70075 Alpha virt. eigenvalues -- 1.77559 1.78287 1.89436 1.90713 1.92738 Alpha virt. eigenvalues -- 1.95201 1.98280 2.05004 2.10224 2.10909 Alpha virt. eigenvalues -- 2.20567 2.20579 2.26043 2.28878 2.30569 Alpha virt. eigenvalues -- 2.35007 2.41632 2.41945 2.50017 2.58483 Alpha virt. eigenvalues -- 2.60272 2.60630 2.70677 2.92293 2.94185 Alpha virt. eigenvalues -- 3.69448 3.87645 4.17284 4.19169 4.41014 Alpha virt. eigenvalues -- 4.44410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009700 0.242794 -0.095109 0.012314 0.337661 0.364562 2 N 0.242794 6.827619 0.306987 -0.094454 -0.034967 -0.037645 3 N -0.095109 0.306987 6.816716 0.242872 0.017432 0.003349 4 C 0.012314 -0.094454 0.242872 5.012602 -0.000683 -0.000543 5 H 0.337661 -0.034967 0.017432 -0.000683 0.589681 -0.032191 6 H 0.364562 -0.037645 0.003349 -0.000543 -0.032191 0.597311 7 H -0.000516 0.003237 -0.036667 0.367468 0.000056 -0.000008 8 H -0.000724 0.017576 -0.034997 0.330838 0.000208 0.000062 9 C 0.358781 -0.049981 0.001447 -0.000572 -0.030747 -0.038849 10 H -0.036758 0.002830 0.000079 -0.000030 0.005219 -0.004090 11 H -0.034972 -0.001812 0.002044 -0.000133 -0.003694 0.005256 12 H -0.026824 0.003604 -0.000078 0.000007 -0.000237 -0.002701 13 C -0.000570 0.001327 -0.049637 0.358145 0.000032 0.000070 14 H -0.000134 0.002084 -0.001896 -0.035878 0.000023 -0.000007 15 H -0.000028 0.000050 0.002839 -0.035524 0.000029 0.000002 16 H 0.000007 -0.000078 0.003618 -0.027012 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.000516 -0.000724 0.358781 -0.036758 -0.034972 -0.026824 2 N 0.003237 0.017576 -0.049981 0.002830 -0.001812 0.003604 3 N -0.036667 -0.034997 0.001447 0.000079 0.002044 -0.000078 4 C 0.367468 0.330838 -0.000572 -0.000030 -0.000133 0.000007 5 H 0.000056 0.000208 -0.030747 0.005219 -0.003694 -0.000237 6 H -0.000008 0.000062 -0.038849 -0.004090 0.005256 -0.002701 7 H 0.580312 -0.032675 0.000068 0.000002 -0.000007 -0.000001 8 H -0.032675 0.614037 0.000035 0.000032 0.000023 0.000000 9 C 0.000068 0.000035 5.089554 0.373021 0.377731 0.367889 10 H 0.000002 0.000032 0.373021 0.565153 -0.030140 -0.028044 11 H -0.000007 0.000023 0.377731 -0.030140 0.551818 -0.027924 12 H -0.000001 0.000000 0.367889 -0.028044 -0.027924 0.562190 13 C -0.037498 -0.032023 -0.000005 0.000000 0.000003 0.000000 14 H 0.005268 -0.003822 0.000003 0.000000 0.000000 0.000000 15 H -0.003994 0.005230 0.000000 0.000000 0.000000 0.000000 16 H -0.002795 -0.000087 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.000570 -0.000134 -0.000028 0.000007 2 N 0.001327 0.002084 0.000050 -0.000078 3 N -0.049637 -0.001896 0.002839 0.003618 4 C 0.358145 -0.035878 -0.035524 -0.027012 5 H 0.000032 0.000023 0.000029 0.000000 6 H 0.000070 -0.000007 0.000002 -0.000001 7 H -0.037498 0.005268 -0.003994 -0.002795 8 H -0.032023 -0.003822 0.005230 -0.000087 9 C -0.000005 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.090754 0.374833 0.376446 0.366853 14 H 0.374833 0.569530 -0.029823 -0.029620 15 H 0.376446 -0.029823 0.542715 -0.026712 16 H 0.366853 -0.029620 -0.026712 0.567449 Mulliken atomic charges: 1 1 C -0.130184 2 N -0.189170 3 N -0.179001 4 C -0.129416 5 H 0.152177 6 H 0.145423 7 H 0.157750 8 H 0.136288 9 C -0.448376 10 H 0.152727 11 H 0.161807 12 H 0.152118 13 C -0.448732 14 H 0.149441 15 H 0.168770 16 H 0.148377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.167416 2 N -0.189170 3 N -0.179001 4 C 0.164621 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.018276 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.017856 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.232083 2 N -0.164362 3 N -0.155488 4 C 0.231485 5 H -0.048284 6 H -0.048885 7 H -0.038456 8 H -0.060034 9 C 0.076894 10 H -0.011738 11 H -0.013415 12 H -0.025909 13 C 0.077290 14 H -0.023051 15 H 0.000800 16 H -0.028932 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.134914 2 N -0.164362 3 N -0.155488 4 C 0.132995 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.025832 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.026108 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 908.7014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0154 Y= -0.0019 Z= 0.2335 Tot= 0.2340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1156 YY= -37.5009 ZZ= -39.8563 XY= -1.6453 XZ= 0.3560 YZ= 1.1193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7087 YY= -0.6766 ZZ= -3.0320 XY= -1.6453 XZ= 0.3560 YZ= 1.1193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0078 YYY= 0.0632 ZZZ= 0.4989 XYY= -0.0347 XXY= -0.0261 XXZ= 1.2291 XZZ= -0.0349 YZZ= -0.0435 YYZ= 0.3351 XYZ= 0.0440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.7963 YYYY= -119.3454 ZZZZ= -80.1554 XXXY= -13.0265 XXXZ= -1.0845 YYYX= -2.4481 YYYZ= 2.6986 ZZZX= -1.4692 ZZZY= 0.8586 XXYY= -191.0856 XXZZ= -184.0954 YYZZ= -30.2743 XXYZ= -0.3720 YYXZ= -1.0106 ZZXY= 0.1008 N-N= 2.340136030722D+02 E-N=-1.089371809765D+03 KE= 2.653338418792D+02 Exact polarizability: 81.862 -4.744 49.082 -3.194 -0.387 48.631 Approx polarizability: 95.940 -7.210 66.820 -9.986 -0.551 73.962 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041351 0.000022668 0.000536762 2 7 -0.000164567 0.000061545 -0.000387887 3 7 -0.000164075 0.000080613 -0.000410321 4 6 0.000038508 -0.000023680 0.000564388 5 1 0.000105673 0.000100331 -0.000163889 6 1 0.000005698 -0.000168470 -0.000069531 7 1 0.000013596 -0.000137652 -0.000064921 8 1 0.000101087 0.000103606 -0.000198340 9 6 -0.000004184 -0.000040187 0.000213307 10 1 -0.000009559 0.000122293 -0.000178281 11 1 0.000079371 -0.000159902 -0.000064618 12 1 -0.000058042 0.000050268 0.000119611 13 6 0.000012197 -0.000001285 0.000214999 14 1 0.000077925 -0.000175965 -0.000075262 15 1 -0.000013727 0.000122836 -0.000156580 16 1 -0.000061252 0.000042982 0.000120564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564388 RMS 0.000174297 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 5.2236373571D-04 Isotropic polarizability= 59.86 Bohr**3. 1 2 3 1 0.818714D+02 2 -0.474340D+01 0.490817D+02 3 -0.319429D+01 -0.386370D+00 0.486306D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 8.3818114199D-09 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.4295905553D-03 Max difference in off-diagonal hyperpolarizabilities= 2.1930641196D-06 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.649803D-02 K= 2 block: 1 2 1 0.207042D-02 2 -0.226653D-02 0.193345D-02 K= 3 block: 1 2 3 1 0.652741D-02 2 0.160043D-02 -0.198075D-02 3 0.203558D-02 0.138116D-02 0.236158D-02 Full mass-weighted force constant matrix: Low frequencies --- -14.5637 -5.9494 -0.0007 0.0004 0.0007 10.7609 Low frequencies --- 45.0132 112.9196 137.7041 Diagonal vibrational polarizability: 2.6963339 5.1881205 5.3401013 Diagonal vibrational hyperpolarizability: 0.0060174 0.0065189 -0.0158111 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 -- 45.0131 112.9148 137.7041 Red. masses -- 2.4804 4.4583 2.9656 Frc consts -- 0.0030 0.0335 0.0331 IR Inten -- 0.4639 0.0000 1.2134 Raman Activ -- 0.0000 0.8974 0.0000 Depolar (P) -- 0.4563 0.6815 0.7489 Depolar (U) -- 0.6266 0.8106 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.09 0.05 0.12 0.07 -0.08 0.03 -0.05 2 7 -0.02 0.05 0.11 0.09 0.23 0.11 -0.01 0.17 -0.04 3 7 -0.02 0.05 0.11 -0.09 -0.22 -0.11 -0.01 0.17 -0.04 4 6 -0.03 0.03 0.09 -0.05 -0.12 -0.07 -0.08 0.03 -0.05 5 1 0.03 0.17 0.17 0.05 0.15 0.09 -0.18 -0.04 -0.10 6 1 -0.17 -0.10 0.18 -0.10 0.06 0.09 -0.17 0.06 -0.11 7 1 -0.17 -0.10 0.18 0.10 -0.06 -0.09 -0.17 0.06 -0.11 8 1 0.03 0.17 0.17 -0.05 -0.15 -0.09 -0.18 -0.04 -0.10 9 6 0.05 -0.06 -0.18 0.21 -0.06 -0.05 0.09 -0.17 0.08 10 1 0.00 -0.23 -0.27 0.23 -0.14 -0.09 0.20 -0.08 0.14 11 1 0.19 0.07 -0.29 0.39 0.03 -0.10 0.21 -0.23 0.17 12 1 0.03 -0.10 -0.19 0.14 -0.19 -0.08 -0.01 -0.37 0.04 13 6 0.05 -0.06 -0.18 -0.21 0.06 0.05 0.09 -0.17 0.08 14 1 0.19 0.07 -0.29 -0.39 -0.03 0.10 0.21 -0.23 0.17 15 1 0.00 -0.23 -0.27 -0.23 0.14 0.09 0.20 -0.08 0.14 16 1 0.03 -0.10 -0.19 -0.14 0.19 0.08 -0.01 -0.37 0.04 4 5 6 A A A Frequencies -- 200.8177 232.2596 367.6089 Red. masses -- 1.0892 1.0866 2.0584 Frc consts -- 0.0259 0.0345 0.1639 IR Inten -- 0.9241 0.0000 8.3614 Raman Activ -- 0.0000 0.2956 0.0000 Depolar (P) -- 0.7140 0.4133 0.3778 Depolar (U) -- 0.8331 0.5849 0.5484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 0.00 -0.05 0.02 -0.03 -0.12 2 7 -0.01 0.00 0.05 -0.01 0.03 -0.01 -0.02 0.03 0.16 3 7 -0.01 0.00 0.05 0.01 -0.03 0.01 -0.02 0.03 0.16 4 6 0.01 -0.01 -0.02 0.01 0.00 0.05 0.02 -0.03 -0.12 5 1 0.06 -0.07 -0.04 -0.01 -0.03 -0.07 0.18 -0.30 -0.22 6 1 -0.02 0.04 -0.08 0.00 0.03 -0.08 -0.06 0.18 -0.36 7 1 -0.02 0.04 -0.08 0.00 -0.03 0.08 -0.06 0.18 -0.36 8 1 0.06 -0.07 -0.04 0.01 0.03 0.07 0.18 -0.30 -0.22 9 6 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.02 10 1 -0.28 0.28 0.09 0.30 -0.25 -0.09 0.15 -0.07 -0.05 11 1 0.18 -0.21 0.24 -0.21 0.19 -0.24 -0.17 0.06 -0.12 12 1 0.07 -0.03 -0.42 -0.08 0.04 0.42 -0.04 0.05 0.20 13 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.02 14 1 0.18 -0.21 0.24 0.21 -0.19 0.24 -0.17 0.06 -0.12 15 1 -0.28 0.28 0.09 -0.30 0.25 0.09 0.15 -0.07 -0.05 16 1 0.07 -0.03 -0.42 0.08 -0.04 -0.42 -0.04 0.05 0.20 7 8 9 A A A Frequencies -- 377.1854 521.4523 551.6294 Red. masses -- 3.6510 3.5018 2.9247 Frc consts -- 0.3060 0.5610 0.5244 IR Inten -- 0.0000 10.5399 0.0000 Raman Activ -- 2.2933 0.0000 8.4150 Depolar (P) -- 0.3377 0.3402 0.2578 Depolar (U) -- 0.5049 0.5077 0.4099 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 -0.06 0.01 -0.13 0.04 0.19 -0.16 0.01 2 7 -0.09 -0.17 -0.11 0.18 0.16 -0.01 0.08 -0.05 0.08 3 7 0.09 0.17 0.12 0.18 0.16 -0.01 -0.08 0.05 -0.08 4 6 -0.09 -0.09 0.06 0.01 -0.13 0.04 -0.19 0.16 -0.01 5 1 0.11 0.10 -0.05 -0.13 -0.09 0.03 0.32 -0.35 -0.06 6 1 0.17 0.08 -0.02 -0.10 -0.15 0.03 0.18 0.00 -0.16 7 1 -0.17 -0.08 0.02 -0.10 -0.15 0.03 -0.18 0.00 0.16 8 1 -0.11 -0.11 0.05 -0.13 -0.09 0.03 -0.32 0.35 0.06 9 6 0.20 0.00 0.05 -0.15 -0.05 -0.02 0.07 0.03 -0.01 10 1 0.39 0.06 0.10 -0.37 -0.07 -0.05 -0.06 -0.01 -0.04 11 1 0.31 -0.04 0.12 -0.35 -0.04 -0.07 -0.11 0.05 -0.07 12 1 0.09 -0.21 0.07 0.02 0.25 -0.04 0.19 0.27 0.02 13 6 -0.20 0.00 -0.05 -0.15 -0.05 -0.02 -0.07 -0.03 0.01 14 1 -0.31 0.04 -0.12 -0.35 -0.04 -0.07 0.11 -0.05 0.07 15 1 -0.39 -0.06 -0.10 -0.37 -0.07 -0.05 0.06 0.01 0.04 16 1 -0.09 0.21 -0.07 0.02 0.25 -0.04 -0.19 -0.27 -0.02 10 11 12 A A A Frequencies -- 809.1123 827.0855 894.1380 Red. masses -- 1.1935 1.1169 2.4459 Frc consts -- 0.4604 0.4501 1.1521 IR Inten -- 0.0000 1.7935 4.8681 Raman Activ -- 0.1815 0.0000 0.0000 Depolar (P) -- 0.6144 0.3021 0.7495 Depolar (U) -- 0.7612 0.4640 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 0.01 -0.01 -0.05 -0.03 0.12 -0.02 2 7 0.01 -0.04 0.02 0.00 0.00 0.03 0.14 -0.06 0.03 3 7 -0.01 0.04 -0.02 0.00 0.00 0.03 0.14 -0.06 0.03 4 6 0.04 -0.04 -0.04 0.01 -0.01 -0.05 -0.03 0.12 -0.02 5 1 -0.03 -0.31 -0.13 0.10 0.30 0.12 0.09 0.12 0.00 6 1 0.12 0.32 -0.21 -0.17 -0.26 0.16 0.10 0.14 0.00 7 1 -0.12 -0.32 0.21 -0.17 -0.26 0.16 0.10 0.14 0.00 8 1 0.03 0.31 0.13 0.10 0.30 0.12 0.09 0.12 0.00 9 6 -0.02 0.01 0.02 0.00 -0.01 -0.03 -0.14 -0.02 -0.02 10 1 -0.11 -0.22 -0.11 0.19 0.25 0.12 0.14 -0.03 0.01 11 1 0.25 0.19 -0.10 -0.24 -0.22 0.12 0.13 -0.06 0.07 12 1 -0.06 -0.13 -0.11 -0.02 0.03 0.13 -0.37 -0.45 0.00 13 6 0.02 -0.01 -0.02 0.00 -0.01 -0.03 -0.14 -0.02 -0.02 14 1 -0.25 -0.19 0.10 -0.24 -0.22 0.12 0.13 -0.06 0.07 15 1 0.11 0.22 0.11 0.19 0.25 0.12 0.14 -0.03 0.01 16 1 0.06 0.13 0.11 -0.02 0.03 0.13 -0.37 -0.45 0.00 13 14 15 A A A Frequencies -- 926.2439 1017.1570 1054.8770 Red. masses -- 1.7476 2.9996 3.3382 Frc consts -- 0.8834 1.8285 2.1886 IR Inten -- 0.0000 0.0000 3.2750 Raman Activ -- 3.7737 13.7501 0.0000 Depolar (P) -- 0.6272 0.3631 0.2330 Depolar (U) -- 0.7709 0.5328 0.3780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.21 0.07 0.00 0.22 0.06 0.03 2 7 0.08 -0.07 0.10 -0.04 0.06 -0.05 -0.13 0.07 -0.03 3 7 -0.08 0.07 -0.10 0.04 -0.06 0.05 -0.13 0.07 -0.03 4 6 0.01 -0.05 0.01 -0.21 -0.07 0.00 0.22 0.06 0.03 5 1 0.35 0.05 0.06 0.21 0.15 0.03 0.43 0.07 0.06 6 1 -0.09 0.05 -0.04 0.42 0.04 0.10 0.33 0.07 0.05 7 1 0.09 -0.05 0.04 -0.42 -0.04 -0.10 0.33 0.07 0.05 8 1 -0.35 -0.05 -0.06 -0.21 -0.15 -0.03 0.43 0.07 0.06 9 6 -0.07 0.00 -0.05 -0.14 -0.11 0.02 -0.11 -0.12 0.00 10 1 0.29 0.17 0.08 -0.16 -0.22 -0.04 -0.14 -0.14 -0.01 11 1 -0.04 -0.17 0.13 -0.02 -0.06 -0.01 -0.12 -0.12 0.00 12 1 -0.26 -0.29 0.11 -0.18 -0.20 -0.06 -0.09 -0.09 0.00 13 6 0.07 0.00 0.05 0.14 0.11 -0.02 -0.11 -0.12 0.00 14 1 0.04 0.17 -0.13 0.02 0.06 0.01 -0.12 -0.12 0.00 15 1 -0.29 -0.17 -0.08 0.16 0.22 0.04 -0.14 -0.14 -0.01 16 1 0.26 0.29 -0.11 0.18 0.20 0.06 -0.09 -0.09 0.00 16 17 18 A A A Frequencies -- 1080.5512 1127.5099 1179.9846 Red. masses -- 1.5773 1.9642 1.6102 Frc consts -- 1.0850 1.4712 1.3210 IR Inten -- 0.0000 11.2216 5.1920 Raman Activ -- 8.9721 0.0000 0.0000 Depolar (P) -- 0.2654 0.6990 0.1572 Depolar (U) -- 0.4195 0.8228 0.2718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.03 -0.01 0.15 -0.03 -0.02 0.02 0.13 2 7 0.01 0.04 -0.01 0.03 -0.07 0.02 0.01 -0.01 -0.06 3 7 -0.01 -0.04 0.01 0.03 -0.07 0.02 0.01 -0.01 -0.06 4 6 0.01 0.11 0.03 -0.01 0.15 -0.03 -0.02 0.02 0.13 5 1 -0.09 0.05 0.04 -0.13 0.13 -0.06 0.24 -0.29 0.01 6 1 0.30 -0.20 0.15 -0.12 0.13 -0.04 -0.22 0.28 -0.19 7 1 -0.30 0.20 -0.15 -0.12 0.13 -0.04 -0.22 0.28 -0.19 8 1 0.09 -0.05 -0.04 -0.13 0.13 -0.06 0.24 -0.29 0.01 9 6 -0.02 0.10 0.01 0.04 -0.11 0.03 0.02 -0.02 -0.07 10 1 0.22 -0.02 -0.03 -0.35 -0.08 0.00 0.13 0.21 0.07 11 1 0.35 0.13 0.05 -0.31 -0.05 -0.11 -0.19 -0.20 0.07 12 1 -0.20 -0.28 -0.06 0.25 0.30 -0.01 -0.01 0.04 0.15 13 6 0.02 -0.10 -0.01 0.04 -0.11 0.03 0.02 -0.02 -0.07 14 1 -0.35 -0.13 -0.05 -0.31 -0.05 -0.11 -0.19 -0.20 0.07 15 1 -0.22 0.02 0.03 -0.35 -0.08 0.00 0.13 0.21 0.07 16 1 0.20 0.28 0.06 0.25 0.30 -0.01 -0.01 0.04 0.15 19 20 21 A A A Frequencies -- 1226.9994 1286.1162 1302.2456 Red. masses -- 2.4104 1.1824 1.1247 Frc consts -- 2.1381 1.1523 1.1238 IR Inten -- 0.0000 0.0000 0.4992 Raman Activ -- 2.9626 33.8110 0.0000 Depolar (P) -- 0.6217 0.6999 0.7252 Depolar (U) -- 0.7668 0.8235 0.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.16 0.02 -0.02 -0.02 -0.01 0.00 0.02 2 7 -0.11 0.07 -0.09 -0.04 0.01 0.00 -0.01 0.01 0.03 3 7 0.11 -0.07 0.09 0.04 -0.01 0.00 -0.01 0.01 0.03 4 6 -0.01 0.05 -0.16 -0.02 0.02 0.02 -0.01 0.00 0.02 5 1 0.19 -0.37 0.02 0.33 0.06 0.06 -0.37 -0.05 -0.07 6 1 -0.16 0.18 -0.13 -0.50 -0.13 -0.06 0.51 0.08 0.08 7 1 0.16 -0.18 0.13 0.50 0.13 0.06 0.51 0.08 0.08 8 1 -0.19 0.37 -0.02 -0.33 -0.06 -0.06 -0.37 -0.05 -0.07 9 6 -0.01 0.02 -0.08 -0.02 0.02 0.06 0.01 -0.02 -0.06 10 1 0.27 0.21 0.06 -0.05 -0.16 -0.04 0.08 0.15 0.03 11 1 -0.01 -0.16 0.11 0.18 0.16 -0.03 -0.13 -0.14 0.03 12 1 -0.10 -0.05 0.14 -0.01 -0.04 -0.10 0.00 0.03 0.09 13 6 0.01 -0.02 0.08 0.02 -0.02 -0.06 0.01 -0.02 -0.06 14 1 0.01 0.16 -0.11 -0.18 -0.16 0.03 -0.13 -0.14 0.03 15 1 -0.27 -0.21 -0.06 0.05 0.16 0.04 0.08 0.15 0.03 16 1 0.10 0.05 -0.14 0.01 0.04 0.10 0.00 0.03 0.09 22 23 24 A A A Frequencies -- 1367.5298 1377.3757 1433.2338 Red. masses -- 1.3402 1.3881 1.2429 Frc consts -- 1.4767 1.5516 1.5043 IR Inten -- 0.0000 21.0260 0.0023 Raman Activ -- 11.1559 0.0000 6.5853 Depolar (P) -- 0.3864 0.4019 0.6104 Depolar (U) -- 0.5574 0.5734 0.7581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.02 0.02 0.01 0.01 0.00 2 7 -0.01 0.03 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.01 3 7 0.01 -0.03 0.02 -0.02 -0.02 0.00 0.00 0.01 -0.01 4 6 0.11 0.01 0.01 0.12 0.02 0.02 -0.01 -0.01 0.00 5 1 0.55 0.05 0.12 -0.52 -0.06 -0.12 -0.07 0.02 -0.01 6 1 0.34 0.04 0.06 -0.39 -0.03 -0.07 0.00 0.01 -0.01 7 1 -0.34 -0.04 -0.06 -0.39 -0.03 -0.07 0.00 -0.01 0.01 8 1 -0.55 -0.05 -0.12 -0.52 -0.06 -0.12 0.07 -0.02 0.01 9 6 0.02 -0.03 0.02 -0.02 0.03 -0.02 -0.08 -0.06 0.00 10 1 -0.06 0.04 0.04 0.03 -0.05 -0.05 0.34 0.17 0.15 11 1 -0.01 0.06 -0.08 -0.01 -0.07 0.08 0.33 0.13 -0.09 12 1 0.11 0.11 -0.01 -0.11 -0.12 0.02 0.17 0.36 -0.06 13 6 -0.02 0.03 -0.02 -0.02 0.03 -0.02 0.08 0.06 0.00 14 1 0.01 -0.06 0.08 -0.01 -0.07 0.08 -0.35 -0.14 0.09 15 1 0.06 -0.04 -0.04 0.03 -0.05 -0.05 -0.35 -0.17 -0.16 16 1 -0.11 -0.11 0.01 -0.11 -0.12 0.02 -0.18 -0.38 0.06 25 26 27 A A A Frequencies -- 1433.3917 1506.7290 1509.1056 Red. masses -- 1.2435 1.0759 1.0788 Frc consts -- 1.5053 1.4391 1.4475 IR Inten -- 4.8834 6.6543 0.0000 Raman Activ -- 0.0031 0.0000 50.3452 Depolar (P) -- 0.6109 0.7492 0.7466 Depolar (U) -- 0.7585 0.8566 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.05 0.01 2 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 7 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 5 1 0.07 0.00 0.02 0.07 -0.41 -0.22 -0.06 0.41 0.22 6 1 0.05 -0.01 0.01 -0.03 -0.31 0.34 0.03 0.31 -0.34 7 1 0.05 -0.01 0.01 -0.03 -0.31 0.34 -0.03 -0.31 0.34 8 1 0.07 0.00 0.02 0.07 -0.41 -0.22 0.07 -0.41 -0.22 9 6 0.08 0.06 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 10 1 -0.35 -0.17 -0.15 -0.08 0.14 0.06 0.08 -0.15 -0.07 11 1 -0.35 -0.13 0.09 0.02 0.10 -0.10 -0.02 -0.10 0.11 12 1 -0.18 -0.38 0.05 -0.04 -0.06 0.06 0.04 0.06 -0.06 13 6 0.08 0.06 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 14 1 -0.34 -0.13 0.08 0.02 0.10 -0.10 0.02 0.10 -0.11 15 1 -0.34 -0.16 -0.15 -0.08 0.14 0.06 -0.08 0.15 0.07 16 1 -0.17 -0.36 0.05 -0.04 -0.06 0.06 -0.04 -0.06 0.06 28 29 30 A A A Frequencies -- 1521.0136 1521.1630 1536.1611 Red. masses -- 1.0424 1.0414 1.0596 Frc consts -- 1.4208 1.4198 1.4732 IR Inten -- 0.0001 11.5452 5.8891 Raman Activ -- 43.0857 0.0003 0.0003 Depolar (P) -- 0.7431 0.7438 0.7336 Depolar (U) -- 0.8526 0.8531 0.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.03 -0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 0.03 -0.01 5 1 0.00 0.09 0.03 0.00 -0.08 -0.03 0.07 -0.12 -0.06 6 1 -0.01 0.02 -0.05 0.02 -0.02 0.05 0.03 -0.09 0.12 7 1 0.01 -0.02 0.05 0.02 -0.02 0.05 0.03 -0.09 0.12 8 1 0.00 -0.09 -0.03 0.00 -0.08 -0.03 0.07 -0.12 -0.06 9 6 0.00 -0.01 -0.03 0.00 0.01 0.03 -0.02 0.03 -0.01 10 1 -0.33 0.10 0.00 0.33 -0.09 0.01 0.11 -0.37 -0.19 11 1 0.34 -0.02 0.07 -0.34 0.02 -0.07 0.09 -0.30 0.33 12 1 -0.08 0.07 0.48 0.08 -0.08 -0.49 0.09 0.23 0.03 13 6 0.00 0.01 0.03 0.00 0.01 0.03 -0.02 0.03 -0.01 14 1 -0.34 0.02 -0.07 -0.34 0.02 -0.07 0.09 -0.30 0.33 15 1 0.34 -0.10 0.00 0.33 -0.09 0.01 0.11 -0.36 -0.19 16 1 0.08 -0.07 -0.49 0.08 -0.08 -0.48 0.09 0.23 0.03 31 32 33 A A A Frequencies -- 1536.2486 1669.5585 3037.1687 Red. masses -- 1.0594 10.7386 1.0565 Frc consts -- 1.4730 17.6360 5.7419 IR Inten -- 0.0001 0.0000 54.6620 Raman Activ -- 14.1725 28.5718 0.0000 Depolar (P) -- 0.7343 0.2813 0.1395 Depolar (U) -- 0.8468 0.4391 0.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.00 0.02 0.00 0.05 -0.01 2 7 0.00 0.00 0.00 0.45 0.02 -0.42 0.00 0.00 0.00 3 7 0.00 0.00 0.00 -0.45 -0.02 0.42 0.00 0.00 0.00 4 6 -0.02 0.03 -0.01 0.01 0.00 -0.02 0.00 0.05 -0.01 5 1 -0.06 0.12 0.07 0.14 0.00 0.03 -0.07 -0.21 0.44 6 1 -0.03 0.09 -0.12 -0.27 0.06 -0.14 0.10 -0.35 -0.35 7 1 0.03 -0.09 0.12 0.27 -0.06 0.14 0.10 -0.35 -0.35 8 1 0.07 -0.12 -0.07 -0.14 0.00 -0.03 -0.07 -0.21 0.44 9 6 0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.36 0.19 0.02 0.01 0.01 0.00 0.01 -0.02 11 1 -0.10 0.29 -0.33 0.08 0.03 -0.01 -0.01 0.02 0.03 12 1 -0.09 -0.23 -0.04 -0.02 0.01 0.01 -0.03 0.02 -0.01 13 6 -0.02 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.10 -0.30 0.33 -0.08 -0.03 0.01 -0.01 0.02 0.03 15 1 0.10 -0.36 -0.19 -0.02 -0.01 -0.01 0.00 0.01 -0.02 16 1 0.09 0.23 0.04 0.02 -0.01 -0.01 -0.03 0.02 -0.01 34 35 36 A A A Frequencies -- 3038.5873 3057.6087 3057.9536 Red. masses -- 1.0563 1.0346 1.0347 Frc consts -- 5.7461 5.6987 5.7007 IR Inten -- 0.0000 50.4058 0.0002 Raman Activ -- 209.5576 0.0010 228.2623 Depolar (P) -- 0.0958 0.0091 0.0089 Depolar (U) -- 0.1748 0.0180 0.0176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.07 -0.20 0.43 0.00 -0.01 0.02 0.00 0.00 -0.01 6 1 0.10 -0.35 -0.36 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 -0.10 0.35 0.36 0.00 0.00 0.00 0.00 0.01 0.01 8 1 0.07 0.20 -0.43 0.00 -0.01 0.02 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 10 1 0.00 0.00 -0.01 -0.03 -0.17 0.35 0.03 0.17 -0.35 11 1 0.00 0.01 0.01 0.08 -0.29 -0.30 -0.08 0.30 0.30 12 1 -0.04 0.02 -0.01 -0.34 0.19 -0.09 0.34 -0.19 0.08 13 6 0.00 0.00 0.00 0.03 0.02 0.00 0.03 0.02 0.00 14 1 0.00 -0.01 -0.01 0.08 -0.29 -0.30 0.08 -0.30 -0.30 15 1 0.00 0.00 0.01 -0.03 -0.17 0.35 -0.03 -0.17 0.35 16 1 0.04 -0.02 0.01 -0.35 0.20 -0.09 -0.34 0.19 -0.08 37 38 39 A A A Frequencies -- 3086.4875 3087.1393 3128.9992 Red. masses -- 1.1068 1.1074 1.1033 Frc consts -- 6.2124 6.2183 6.3646 IR Inten -- 28.4759 0.0000 0.0000 Raman Activ -- 0.0002 185.2114 148.5031 Depolar (P) -- 0.7473 0.7494 0.6422 Depolar (U) -- 0.8554 0.8568 0.7821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 -0.01 0.01 0.06 0.00 0.00 -0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.06 0.01 -0.01 -0.06 0.00 0.00 0.01 5 1 -0.07 -0.22 0.43 0.07 0.22 -0.44 -0.01 -0.02 0.04 6 1 -0.09 0.34 0.32 0.09 -0.33 -0.32 -0.02 0.08 0.07 7 1 -0.09 0.34 0.32 -0.09 0.33 0.32 0.02 -0.08 -0.07 8 1 -0.07 -0.22 0.43 -0.07 -0.22 0.44 0.01 0.02 -0.04 9 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.04 -0.04 -0.02 10 1 0.01 0.06 -0.11 -0.01 -0.06 0.12 0.00 -0.03 0.04 11 1 0.02 -0.08 -0.08 -0.02 0.08 0.08 -0.08 0.34 0.35 12 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.41 0.22 -0.11 13 6 0.00 0.00 0.02 0.00 0.00 0.02 -0.04 0.04 0.02 14 1 0.02 -0.08 -0.08 0.02 -0.08 -0.08 0.08 -0.34 -0.35 15 1 0.01 0.06 -0.11 0.01 0.06 -0.12 0.00 0.03 -0.04 16 1 0.02 -0.01 0.01 0.02 -0.01 0.01 0.41 -0.22 0.11 40 41 42 A A A Frequencies -- 3129.1670 3133.9985 3134.0989 Red. masses -- 1.1033 1.1033 1.1034 Frc consts -- 6.3650 6.3849 6.3857 IR Inten -- 59.3823 0.0034 60.6262 Raman Activ -- 0.0001 104.7995 0.0059 Depolar (P) -- 0.6681 0.7419 0.7418 Depolar (U) -- 0.8010 0.8518 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.01 0.02 -0.04 -0.02 -0.05 0.10 0.02 0.05 -0.10 6 1 0.02 -0.08 -0.08 -0.01 0.05 0.05 0.01 -0.05 -0.05 7 1 0.02 -0.08 -0.08 0.01 -0.05 -0.05 0.01 -0.05 -0.05 8 1 0.01 0.02 -0.04 0.02 0.05 -0.10 0.02 0.05 -0.10 9 6 -0.04 0.04 0.02 -0.01 0.02 -0.06 0.01 -0.02 0.06 10 1 0.00 0.03 -0.03 -0.06 -0.26 0.50 0.06 0.26 -0.51 11 1 0.08 -0.34 -0.35 -0.04 0.16 0.15 0.04 -0.17 -0.15 12 1 0.42 -0.22 0.11 0.27 -0.15 0.06 -0.27 0.15 -0.06 13 6 -0.04 0.04 0.02 0.01 -0.02 0.06 0.01 -0.02 0.06 14 1 0.08 -0.34 -0.35 0.04 -0.16 -0.15 0.04 -0.17 -0.15 15 1 0.00 0.03 -0.03 0.06 0.26 -0.51 0.06 0.26 -0.50 16 1 0.42 -0.22 0.11 -0.28 0.15 -0.06 -0.27 0.14 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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: 86.08440 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 126.426191252.894641297.89479 X 0.99999 0.00304 0.00340 Y -0.00305 0.99999 0.00254 Z -0.00340 -0.00255 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.68509 0.06913 0.06673 Rotational constants (GHZ): 14.27506 1.44046 1.39051 Zero-point vibrational energy 374319.4 (Joules/Mol) 89.46449 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.76 162.46 198.13 288.93 334.17 (Kelvin) 528.91 542.68 750.25 793.67 1164.13 1189.99 1286.46 1332.66 1463.46 1517.73 1554.67 1622.23 1697.73 1765.38 1850.43 1873.64 1967.57 1981.73 2062.10 2062.33 2167.84 2171.26 2188.40 2188.61 2210.19 2210.32 2402.12 4369.80 4371.84 4399.21 4399.71 4440.76 4441.70 4501.93 4502.17 4509.12 4509.26 Zero-point correction= 0.142571 (Hartree/Particle) Thermal correction to Energy= 0.150246 Thermal correction to Enthalpy= 0.151191 Thermal correction to Gibbs Free Energy= 0.110487 Sum of electronic and zero-point Energies= -267.765755 Sum of electronic and thermal Energies= -267.758079 Sum of electronic and thermal Enthalpies= -267.757135 Sum of electronic and thermal Free Energies= -267.797838 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.281 25.861 85.667 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.271 Rotational 0.889 2.981 26.822 Vibrational 92.504 19.899 19.574 Vibration 1 0.595 1.979 5.025 Vibration 2 0.607 1.939 3.218 Vibration 3 0.614 1.916 2.836 Vibration 4 0.638 1.839 2.126 Vibration 5 0.653 1.792 1.861 Vibration 6 0.740 1.539 1.090 Vibration 7 0.748 1.519 1.050 Vibration 8 0.876 1.202 0.607 Vibration 9 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.151144D-50 -50.820610 -117.018778 Total V=0 0.571801D+15 14.757245 33.979813 Vib (Bot) 0.296624D-63 -63.527793 -146.278150 Vib (Bot) 1 0.459462D+01 0.662249 1.524885 Vib (Bot) 2 0.181272D+01 0.258332 0.594830 Vib (Bot) 3 0.147752D+01 0.169534 0.390365 Vib (Bot) 4 0.992606D+00 -0.003223 -0.007421 Vib (Bot) 5 0.847168D+00 -0.072031 -0.165856 Vib (Bot) 6 0.496059D+00 -0.304467 -0.701061 Vib (Bot) 7 0.480296D+00 -0.318491 -0.733353 Vib (Bot) 8 0.309134D+00 -0.509853 -1.173980 Vib (Bot) 9 0.284044D+00 -0.546615 -1.258626 Vib (V=0) 0.112218D+03 2.050061 4.720441 Vib (V=0) 1 0.512174D+01 0.709418 1.633495 Vib (V=0) 2 0.238042D+01 0.376653 0.867275 Vib (V=0) 3 0.205983D+01 0.313831 0.722623 Vib (V=0) 4 0.161143D+01 0.207210 0.477119 Vib (V=0) 5 0.148371D+01 0.171350 0.394548 Vib (V=0) 6 0.120433D+01 0.080744 0.185920 Vib (V=0) 7 0.119331D+01 0.076755 0.176734 Vib (V=0) 8 0.108785D+01 0.036568 0.084200 Vib (V=0) 9 0.107505D+01 0.031428 0.072366 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313937D+08 7.496842 17.262116 Rotational 0.162309D+06 5.210342 11.997256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009225 -0.000013354 0.000012833 2 7 -0.000007927 0.000015578 -0.000001887 3 7 0.000007491 -0.000015706 0.000001945 4 6 -0.000008826 0.000013162 -0.000010151 5 1 -0.000003885 0.000005641 0.000003381 6 1 -0.000002730 0.000007666 -0.000011159 7 1 0.000003335 -0.000007827 0.000010724 8 1 0.000003725 -0.000005661 -0.000005350 9 6 0.000002258 0.000002838 -0.000016611 10 1 -0.000002396 -0.000000623 -0.000002455 11 1 0.000001726 -0.000002495 0.000004875 12 1 0.000001143 -0.000002442 0.000002953 13 6 -0.000002546 -0.000002147 0.000015793 14 1 -0.000001749 0.000002101 -0.000004562 15 1 0.000002403 0.000000634 0.000002184 16 1 -0.000001247 0.000002634 -0.000002514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016611 RMS 0.000007323 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000009( 1) -0.000013( 17) 0.000013( 33) 2 N -0.000008( 2) 0.000016( 18) -0.000002( 34) 3 N 0.000007( 3) -0.000016( 19) 0.000002( 35) 4 C -0.000009( 4) 0.000013( 20) -0.000010( 36) 5 H -0.000004( 5) 0.000006( 21) 0.000003( 37) 6 H -0.000003( 6) 0.000008( 22) -0.000011( 38) 7 H 0.000003( 7) -0.000008( 23) 0.000011( 39) 8 H 0.000004( 8) -0.000006( 24) -0.000005( 40) 9 C 0.000002( 9) 0.000003( 25) -0.000017( 41) 10 H -0.000002( 10) -0.000001( 26) -0.000002( 42) 11 H 0.000002( 11) -0.000002( 27) 0.000005( 43) 12 H 0.000001( 12) -0.000002( 28) 0.000003( 44) 13 C -0.000003( 13) -0.000002( 29) 0.000016( 45) 14 H -0.000002( 14) 0.000002( 30) -0.000005( 46) 15 H 0.000002( 15) 0.000001( 31) 0.000002( 47) 16 H -0.000001( 16) 0.000003( 32) -0.000003( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000016611 RMS 0.000007323 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 --- 0.00020 0.00165 0.00225 0.00238 0.00256 Eigenvalues --- 0.01396 0.02448 0.02944 0.03310 0.03684 Eigenvalues --- 0.03773 0.05437 0.06563 0.07284 0.08235 Eigenvalues --- 0.08795 0.08939 0.09887 0.11014 0.11652 Eigenvalues --- 0.12673 0.13578 0.14975 0.16011 0.17572 Eigenvalues --- 0.19421 0.21768 0.27155 0.38350 0.47347 Eigenvalues --- 0.48118 0.60816 0.63052 0.72017 0.74223 Eigenvalues --- 0.75860 0.76335 0.82207 0.84711 0.89100 Eigenvalues --- 0.91242 1.46207 Angle between quadratic step and forces= 83.04 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000022 -0.000012 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.24043 0.00001 0.00000 0.00001 0.00001 -3.24042 Y1 -1.07832 -0.00001 0.00000 -0.00013 -0.00015 -1.07847 Z1 0.01729 0.00001 0.00000 -0.00001 -0.00001 0.01727 X2 -0.45650 -0.00001 0.00000 -0.00002 -0.00002 -0.45652 Y2 -1.08180 0.00002 0.00000 -0.00012 -0.00015 -1.08195 Z2 0.04814 0.00000 0.00000 0.00005 0.00003 0.04818 X3 0.45650 0.00001 0.00000 0.00002 0.00003 0.45652 Y3 1.08206 -0.00002 0.00000 -0.00017 -0.00020 1.08186 Z3 -0.04801 0.00000 0.00000 -0.00019 -0.00021 -0.04822 X4 3.24042 -0.00001 0.00000 0.00000 0.00000 3.24042 Y4 1.07856 0.00001 0.00000 -0.00015 -0.00017 1.07839 Z4 -0.01717 -0.00001 0.00000 -0.00013 -0.00015 -0.01732 X5 -3.96365 0.00000 0.00000 -0.00001 -0.00001 -3.96366 Y5 0.85018 0.00001 0.00000 -0.00014 -0.00015 0.85002 Z5 -0.22556 0.00000 0.00000 -0.00016 -0.00016 -0.22572 X6 -3.80232 0.00000 0.00000 0.00004 0.00004 -3.80229 Y6 -2.22028 0.00001 0.00000 -0.00015 -0.00017 -2.22045 Z6 -1.62125 -0.00001 0.00000 -0.00003 -0.00003 -1.62128 X7 3.80232 0.00000 0.00000 -0.00004 -0.00003 3.80229 Y7 2.22094 -0.00001 0.00000 -0.00056 -0.00058 2.22036 Z7 1.62107 0.00001 0.00000 0.00019 0.00017 1.62124 X8 3.96362 0.00000 0.00000 0.00003 0.00003 3.96366 Y8 -0.84988 -0.00001 0.00000 -0.00020 -0.00023 -0.85011 Z8 0.22619 -0.00001 0.00000 -0.00050 -0.00052 0.22567 X9 -4.23461 0.00000 0.00000 -0.00004 -0.00004 -4.23465 Y9 -2.30043 0.00000 0.00000 0.00017 0.00015 -2.30028 Z9 2.44210 -0.00002 0.00000 0.00008 0.00007 2.44217 X10 -3.42985 0.00000 0.00000 0.00004 0.00004 -3.42981 Y10 -4.18967 0.00000 0.00000 0.00026 0.00024 -4.18944 Z10 2.69549 0.00000 0.00000 0.00045 0.00044 2.69593 X11 -3.73486 0.00000 0.00000 -0.00018 -0.00017 -3.73504 Y11 -1.15967 0.00000 0.00000 0.00044 0.00043 -1.15924 Z11 4.09553 0.00000 0.00000 -0.00005 -0.00006 4.09547 X12 -6.29600 0.00000 0.00000 -0.00002 -0.00002 -6.29603 Y12 -2.46927 0.00000 0.00000 0.00001 -0.00001 -2.46927 Z12 2.37106 0.00000 0.00000 0.00008 0.00008 2.37114 X13 4.23462 0.00000 0.00000 0.00003 0.00003 4.23466 Y13 2.30002 0.00000 0.00000 0.00020 0.00018 2.30020 Z13 -2.44230 0.00002 0.00000 0.00010 0.00009 -2.44221 X14 3.73479 0.00000 0.00000 0.00026 0.00025 3.73504 Y14 1.15887 0.00000 0.00000 0.00031 0.00029 1.15916 Z14 -4.09543 0.00000 0.00000 -0.00006 -0.00008 -4.09551 X15 3.42995 0.00000 0.00000 -0.00014 -0.00013 3.42981 Y15 4.18924 0.00000 0.00000 0.00014 0.00011 4.18935 Z15 -2.69614 0.00000 0.00000 0.00018 0.00017 -2.69597 X16 6.29602 0.00000 0.00000 0.00001 0.00001 6.29603 Y16 2.46877 0.00000 0.00000 0.00044 0.00041 2.46919 Z16 -2.37134 0.00000 0.00000 0.00018 0.00016 -2.37118 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-4.212489D-09 Optimization completed. -- Stationary point found. 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73,0.00000249,-0.00000487,-0.00000114,0.00000244,-0.00000295,0.0000025 5,0.00000215,-0.00001579,0.00000175,-0.00000210,0.00000456,-0.00000240 ,-0.00000063,-0.00000218,0.00000125,-0.00000263,0.00000251|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 1 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 21:31:35 2010.