Entering Gaussian System, Link 0=g03 Input=d0009.gjf Output=d0009.log Initial command: l1.exe .\gxx.inp d0009.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2312. 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; ------------------------------------------ Nicotinic acid (3-Pyridinecarboxylic acid) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1828 -0.00003 -0.10032 C -0.18744 -0.00007 1.30217 N 0.92084 -0.00002 2.04678 C 2.09319 0.00007 1.39708 C 2.2125 0.00012 0.00553 C 1.05099 0.00007 -0.76089 H 2.98358 0.00011 2.02378 H 3.1927 0.00019 -0.46131 H 1.09037 0.0001 -1.84488 H -1.13821 -0.00014 1.82929 C -1.48525 -0.0001 -0.81403 O -2.57328 -0.00014 -0.27598 O -1.34329 0.00006 -2.16465 H -2.24896 0.00006 -2.52657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182799 -0.000028 -0.100320 2 6 0 -0.187442 -0.000066 1.302174 3 7 0 0.920843 -0.000017 2.046779 4 6 0 2.093194 0.000073 1.397081 5 6 0 2.212503 0.000118 0.005530 6 6 0 1.050987 0.000068 -0.760887 7 1 0 2.983578 0.000112 2.023777 8 1 0 3.192700 0.000190 -0.461312 9 1 0 1.090368 0.000101 -1.844884 10 1 0 -1.138214 -0.000142 1.829286 11 6 0 -1.485246 -0.000095 -0.814031 12 8 0 -2.573283 -0.000136 -0.275976 13 8 0 -1.343287 0.000059 -2.164653 14 1 0 -2.248957 0.000057 -2.526570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402502 0.000000 3 N 2.414137 1.335190 0.000000 4 C 2.724400 2.282610 1.340342 0.000000 5 C 2.397640 2.727824 2.415592 1.396657 0.000000 6 C 1.399492 2.406227 2.810680 2.396460 1.391586 7 H 3.812838 3.252089 2.062864 1.088822 2.160528 8 H 3.394747 3.812512 3.384059 2.159291 1.085692 9 H 2.159735 3.396583 3.895354 3.393523 2.164074 10 H 2.153183 1.087112 2.070511 3.260184 3.814891 11 C 1.485178 2.482463 3.738115 4.206454 3.787483 12 O 2.396929 2.860559 4.195725 4.957331 4.794059 13 O 2.368165 3.654432 4.781469 4.949278 4.165733 14 H 3.186801 4.348462 5.564454 5.852292 5.129928 6 7 8 9 10 6 C 0.000000 7 H 3.389581 0.000000 8 H 2.162563 2.493873 0.000000 9 H 1.084712 4.307063 2.516758 0.000000 10 H 3.391400 4.126378 4.899352 4.297220 0.000000 11 C 2.536790 5.293728 4.691225 2.774246 2.666000 12 O 3.656566 6.013949 5.768961 3.985450 2.547853 13 O 2.775448 6.022019 4.845260 2.454572 3.999201 14 H 3.742629 6.934341 5.820388 3.408194 4.495245 11 12 13 14 11 C 0.000000 12 O 1.213807 0.000000 13 O 1.358062 2.253884 0.000000 14 H 1.875111 2.273842 0.975307 0.000000 Stoichiometry C6H5NO2 Framework group C1[X(C6H5NO2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208037 -0.014144 -0.000022 2 6 0 0.544649 -1.197560 0.000000 3 7 0 1.879522 -1.226643 0.000019 4 6 0 2.516163 -0.047150 0.000015 5 6 0 1.865929 1.188911 -0.000006 6 6 0 0.474469 1.207643 -0.000024 7 1 0 3.603954 -0.094503 0.000031 8 1 0 2.439418 2.110777 -0.000009 9 1 0 -0.077151 2.141622 -0.000040 10 1 0 0.028450 -2.154300 0.000001 11 6 0 -1.689731 -0.115817 -0.000047 12 8 0 -2.315605 -1.155821 -0.000004 13 8 0 -2.298812 1.098001 0.000042 14 1 0 -3.256636 0.914160 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9437401 1.2377994 0.9421059 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.393133761659 -0.026727396030 -0.000041838506 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 -0.393133761659 -0.026727396030 -0.000041838506 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 -0.393133761659 -0.026727396030 -0.000041838506 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.393133761659 -0.026727396030 -0.000041838506 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.029237886203 -2.263060259232 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.029237886203 -2.263060259232 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.029237886203 -2.263060259232 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.029237886203 -2.263060259232 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 3.551782138381 -2.318019239818 0.000036539754 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 3.551782138381 -2.318019239818 0.000036539754 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 3.551782138381 -2.318019239818 0.000036539754 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 3.551782138381 -2.318019239818 0.000036539754 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.754858421929 -0.089100132467 0.000029111720 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 4.754858421929 -0.089100132467 0.000029111720 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 4.754858421929 -0.089100132467 0.000029111720 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.754858421929 -0.089100132467 0.000029111720 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.526094821170 2.246716573309 -0.000011929930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.526094821170 2.246716573309 -0.000011929930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.526094821170 2.246716573309 -0.000011929930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.526094821170 2.246716573309 -0.000011929930 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.896616090701 2.282115183530 -0.000044952983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.896616090701 2.282115183530 -0.000044952983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.896616090701 2.282115183530 -0.000044952983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.896616090701 2.282115183530 -0.000044952983 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 6.810486186556 -0.178583922838 0.000058676511 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 6.810486186556 -0.178583922838 0.000058676511 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.609832185937 3.988791095402 -0.000017248178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.609832185937 3.988791095402 -0.000017248178 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -0.145794272435 4.047079480451 -0.000075478793 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -0.145794272435 4.047079480451 -0.000075478793 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.053761780434 -4.071036806465 0.000002367060 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.053761780434 -4.071036806465 0.000002367060 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.193128187363 -0.218861699743 -0.000088444660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.193128187363 -0.218861699743 -0.000088444660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.193128187363 -0.218861699743 -0.000088444660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.193128187363 -0.218861699743 -0.000088444660 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -4.375859950277 -2.184185308332 -0.000006654108 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -4.375859950277 -2.184185308332 -0.000006654108 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -4.375859950277 -2.184185308332 -0.000006654108 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -4.375859950277 -2.184185308332 -0.000006654108 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 41 S 6 bf 129 - 129 -4.344125436122 2.074920278752 0.000078894137 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 42 SP 3 bf 130 - 133 -4.344125436122 2.074920278752 0.000078894137 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 43 SP 1 bf 134 - 137 -4.344125436122 2.074920278752 0.000078894137 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 44 D 1 bf 138 - 143 -4.344125436122 2.074920278752 0.000078894137 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -6.154149383850 1.727511452617 0.000140728510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -6.154149383850 1.727511452617 0.000140728510 0.1612777588D+00 0.1000000000D+01 There are 145 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5778959358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -436.856532323 A.U. after 16 cycles Convg = 0.3046D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 37 vectors were produced by pass 5. 8 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 68.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20592 -19.14694 -14.34202 -10.33227 -10.23906 Alpha occ. eigenvalues -- -10.23667 -10.22520 -10.22073 -10.21313 -1.11376 Alpha occ. eigenvalues -- -1.02249 -0.95353 -0.82555 -0.78274 -0.68272 Alpha occ. eigenvalues -- -0.64477 -0.61121 -0.54162 -0.51001 -0.49063 Alpha occ. eigenvalues -- -0.47934 -0.45820 -0.45440 -0.42217 -0.40830 Alpha occ. eigenvalues -- -0.40416 -0.38072 -0.32853 -0.30035 -0.28928 Alpha occ. eigenvalues -- -0.27526 -0.26352 Alpha virt. eigenvalues -- -0.06147 -0.03136 0.04342 0.06787 0.09849 Alpha virt. eigenvalues -- 0.14838 0.15503 0.15620 0.17536 0.22389 Alpha virt. eigenvalues -- 0.23464 0.27603 0.28509 0.29148 0.36333 Alpha virt. eigenvalues -- 0.38685 0.42952 0.45531 0.49038 0.53594 Alpha virt. eigenvalues -- 0.54597 0.56657 0.56885 0.58158 0.58594 Alpha virt. eigenvalues -- 0.61190 0.62217 0.62723 0.64322 0.65671 Alpha virt. eigenvalues -- 0.68342 0.72679 0.73800 0.78445 0.80088 Alpha virt. eigenvalues -- 0.81490 0.82934 0.85437 0.85619 0.86578 Alpha virt. eigenvalues -- 0.88990 0.90490 0.91821 0.97679 0.97976 Alpha virt. eigenvalues -- 1.01707 1.03357 1.04618 1.09391 1.12026 Alpha virt. eigenvalues -- 1.17599 1.23121 1.24053 1.28339 1.29986 Alpha virt. eigenvalues -- 1.33078 1.37696 1.38973 1.40920 1.46751 Alpha virt. eigenvalues -- 1.46818 1.49073 1.50672 1.51653 1.66165 Alpha virt. eigenvalues -- 1.67938 1.70143 1.76486 1.76881 1.79002 Alpha virt. eigenvalues -- 1.79699 1.85021 1.87412 1.88069 1.92179 Alpha virt. eigenvalues -- 1.92649 1.99862 2.05983 2.10314 2.11988 Alpha virt. eigenvalues -- 2.15467 2.16187 2.19959 2.25928 2.28792 Alpha virt. eigenvalues -- 2.28992 2.34367 2.36843 2.46753 2.47613 Alpha virt. eigenvalues -- 2.52951 2.59805 2.61556 2.64073 2.69427 Alpha virt. eigenvalues -- 2.70493 2.74051 2.75698 2.80395 2.91245 Alpha virt. eigenvalues -- 2.97315 3.06313 3.15728 3.39031 3.84313 Alpha virt. eigenvalues -- 4.05115 4.05760 4.10769 4.18440 4.27453 Alpha virt. eigenvalues -- 4.34128 4.44824 4.64893 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20592 -19.14694 -14.34202 -10.33227 -10.23906 1 1 C 1S -0.00002 0.00000 0.00001 0.00109 -0.00011 2 2S -0.00005 0.00002 0.00008 -0.00031 0.00013 3 2PX 0.00001 -0.00003 -0.00005 0.00035 -0.00001 4 2PY -0.00005 0.00011 0.00001 -0.00006 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00250 -0.00046 -0.00099 0.00611 -0.00268 7 3PX -0.00046 0.00108 -0.00006 -0.00406 -0.00213 8 3PY 0.00240 -0.00316 0.00045 0.00183 0.00181 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00001 -0.00007 -0.00046 -0.00003 11 4YY -0.00003 -0.00002 0.00000 -0.00028 -0.00003 12 4ZZ -0.00004 -0.00001 -0.00001 -0.00023 0.00003 13 4XY 0.00007 -0.00010 0.00006 0.00004 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00002 0.00001 0.00004 -0.00005 -0.00168 17 2S 0.00004 0.00005 0.00036 -0.00023 -0.00052 18 2PX -0.00006 0.00006 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0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00001 0.00000 -0.00004 0.01035 62 2S 0.00007 0.00008 0.00005 -0.00020 0.00020 63 2PX 0.00000 0.00002 0.00001 -0.00002 -0.00017 64 2PY 0.00002 -0.00001 0.00005 0.00004 0.00031 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00107 -0.00088 -0.00069 0.00166 0.00338 67 3PX 0.00088 0.00033 -0.00021 -0.00091 0.00211 68 3PY -0.00058 0.00048 0.00036 -0.00083 -0.00165 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 -0.00003 0.00003 0.00005 -0.00044 71 4YY 0.00002 0.00000 -0.00009 -0.00001 -0.00043 72 4ZZ 0.00003 0.00003 -0.00001 -0.00008 -0.00021 73 4XY 0.00001 0.00000 -0.00001 0.00002 0.00013 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00001 0.00000 -0.00002 0.00011 77 2S 0.00003 -0.00002 0.00000 -0.00006 -0.00019 78 2PX -0.00005 -0.00010 -0.00001 0.00016 -0.00003 79 2PY -0.00002 -0.00005 0.00003 0.00000 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-0.00006 0.00003 0.00003 0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.99263 -0.00125 -0.01662 0.00006 -0.00405 17 2S 0.04920 -0.00020 -0.00125 -0.00003 0.00901 18 2PX 0.00056 0.00000 0.00017 0.00005 -0.00468 19 2PY 0.00034 -0.00007 -0.00029 -0.00001 0.00338 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01068 -0.00124 0.00697 0.00201 0.01005 22 3PX 0.00244 -0.00068 -0.00022 0.00089 0.01288 23 3PY -0.00166 -0.00070 0.00291 0.00122 0.00302 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00882 0.00004 -0.00014 0.00002 0.00127 26 4YY -0.00932 0.00005 -0.00019 0.00004 0.00019 27 4ZZ -0.00967 -0.00003 0.00002 -0.00002 -0.00019 28 4XY -0.00009 -0.00001 0.00012 0.00000 -0.00035 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.00013 -0.00004 0.00009 0.00010 -0.00101 32 2S 0.00020 -0.00015 0.00028 0.00033 0.00340 33 2PX 0.00017 0.00001 -0.00003 -0.00002 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0.00000 0.00000 144 14 H 1S -0.00130 0.00000 0.00001 -0.00001 0.00000 145 2S 0.00264 0.00000 -0.00009 0.00003 0.00000 126 127 128 129 130 126 4XY 0.00149 127 4XZ 0.00000 0.00059 128 4YZ 0.00000 0.00000 0.00172 129 13 O 1S 0.00000 0.00000 0.00000 2.07485 130 2S 0.00000 0.00000 0.00000 -0.04178 0.50863 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 -0.03968 0.44596 135 3PX -0.00005 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00074 0.00676 139 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00465 140 4ZZ 0.00000 0.00000 0.00000 -0.00042 -0.00500 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 -0.00104 0.01795 145 2S 0.00009 0.00000 0.00000 0.00103 -0.01344 131 132 133 134 135 131 2PX 0.58260 132 2PY 0.00000 0.67149 133 2PZ 0.00000 0.00000 0.77793 134 3S 0.00000 0.00000 0.00000 0.74610 135 3PX 0.15630 0.00000 0.00000 0.00000 0.16832 136 3PY 0.00000 0.21802 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.28413 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00500 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.01083 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00669 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.08497 0.00340 0.00000 0.01106 0.09423 145 2S 0.02204 -0.00013 0.00000 -0.05998 0.03793 136 137 138 139 140 136 3PY 0.28728 137 3PZ 0.00000 0.41470 138 4XX 0.00000 0.00000 0.00297 139 4YY 0.00000 0.00000 -0.00024 0.00261 140 4ZZ 0.00000 0.00000 -0.00004 -0.00008 0.00051 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00579 0.00000 0.01098 0.00004 -0.00065 145 2S -0.00022 0.00000 0.00473 -0.00008 0.00014 141 142 143 144 145 141 4XY 0.00169 142 4XZ 0.00000 0.00029 143 4YZ 0.00000 0.00000 0.00173 144 14 H 1S 0.00183 0.00000 0.00000 0.18927 145 2S 0.00014 0.00000 0.00000 0.05238 0.05782 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.71013 3 2PX 0.73062 4 2PY 0.77724 5 2PZ 0.60179 6 3S 0.50256 7 3PX 0.14702 8 3PY 0.05494 9 3PZ 0.43080 10 4XX 0.00553 11 4YY 0.00196 12 4ZZ -0.02296 13 4XY 0.01153 14 4XZ 0.00334 15 4YZ 0.00543 16 2 C 1S 1.99178 17 2S 0.72283 18 2PX 0.73949 19 2PY 0.77791 20 2PZ 0.53018 21 3S 0.46444 22 3PX 0.12618 23 3PY 0.23326 24 3PZ 0.36402 25 4XX 0.00792 26 4YY 0.00892 27 4ZZ -0.02577 28 4XY 0.02353 29 4XZ 0.00842 30 4YZ 0.00312 31 3 N 1S 1.99223 32 2S 0.81159 33 2PX 0.83165 34 2PY 0.93057 35 2PZ 0.65121 36 3S 0.96945 37 3PX 0.30058 38 3PY 0.47072 39 3PZ 0.46184 40 4XX -0.00120 41 4YY -0.01217 42 4ZZ -0.01695 43 4XY 0.00906 44 4XZ 0.00608 45 4YZ 0.00628 46 4 C 1S 1.99176 47 2S 0.72265 48 2PX 0.76413 49 2PY 0.74343 50 2PZ 0.53626 51 3S 0.44666 52 3PX 0.20389 53 3PY 0.13703 54 3PZ 0.37776 55 4XX 0.01701 56 4YY 0.00712 57 4ZZ -0.02562 58 4XY 0.01573 59 4XZ 0.00260 60 4YZ 0.00873 61 5 C 1S 1.99189 62 2S 0.70991 63 2PX 0.76084 64 2PY 0.75821 65 2PZ 0.56890 66 3S 0.52903 67 3PX 0.18140 68 3PY 0.20619 69 3PZ 0.43063 70 4XX 0.00312 71 4YY 0.00946 72 4ZZ -0.02416 73 4XY 0.01375 74 4XZ 0.00425 75 4YZ 0.00280 76 6 C 1S 1.99192 77 2S 0.71797 78 2PX 0.77464 79 2PY 0.76591 80 2PZ 0.52672 81 3S 0.52221 82 3PX 0.17846 83 3PY 0.24761 84 3PZ 0.38923 85 4XX 0.00275 86 4YY 0.00958 87 4ZZ -0.02448 88 4XY 0.01417 89 4XZ 0.00541 90 4YZ 0.00328 91 7 H 1S 0.53457 92 2S 0.31279 93 8 H 1S 0.53030 94 2S 0.32210 95 9 H 1S 0.52809 96 2S 0.29790 97 10 H 1S 0.52930 98 2S 0.29134 99 11 C 1S 1.99206 100 2S 0.73222 101 2PX 0.74544 102 2PY 0.68178 103 2PZ 0.50645 104 3S 0.27182 105 3PX 0.17640 106 3PY -0.00863 107 3PZ 0.28677 108 4XX 0.01072 109 4YY 0.02317 110 4ZZ -0.02986 111 4XY 0.03810 112 4XZ 0.00968 113 4YZ 0.02416 114 12 O 1S 1.99241 115 2S 0.90339 116 2PX 1.05301 117 2PY 0.96683 118 2PZ 0.85595 119 3S 1.03917 120 3PX 0.60192 121 3PY 0.49501 122 3PZ 0.56448 123 4XX -0.01109 124 4YY -0.00402 125 4ZZ -0.01057 126 4XY 0.00843 127 4XZ 0.00280 128 4YZ 0.00790 129 13 O 1S 1.99228 130 2S 0.90586 131 2PX 0.87283 132 2PY 0.97731 133 2PZ 1.08135 134 3S 0.97160 135 3PX 0.46878 136 3PY 0.55941 137 3PZ 0.72612 138 4XX 0.02765 139 4YY 0.00074 140 4ZZ -0.01209 141 4XY 0.00631 142 4XZ 0.00026 143 4YZ 0.00499 144 14 H 1S 0.46222 145 2S 0.12241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056800 0.456718 -0.010915 -0.034157 -0.011578 0.488025 2 C 0.456718 4.919967 0.420031 -0.072473 -0.041571 -0.066296 3 N -0.010915 0.420031 6.702934 0.464474 -0.024413 -0.051351 4 C -0.034157 -0.072473 0.464474 4.776695 0.495414 -0.034157 5 C -0.011578 -0.041571 -0.024413 0.495414 4.980137 0.498386 6 C 0.488025 -0.066296 -0.051351 -0.034157 0.498386 4.996756 7 H 0.000632 0.005062 -0.052497 0.378835 -0.063333 0.003320 8 H 0.004263 0.000378 0.004570 -0.034905 0.352964 -0.039771 9 H -0.037495 0.005195 -0.000342 0.004274 -0.046117 0.363544 10 H -0.062859 0.375766 -0.048623 0.004846 0.000147 0.004270 11 C 0.274400 -0.032286 0.006714 0.000305 0.006008 -0.042873 12 O -0.090083 0.002285 0.000367 -0.000005 -0.000072 0.004071 13 O -0.093260 0.003676 -0.000028 -0.000005 0.000229 0.002001 14 H 0.011326 -0.000216 0.000002 0.000001 0.000015 -0.000562 7 8 9 10 11 12 1 C 0.000632 0.004263 -0.037495 -0.062859 0.274400 -0.090083 2 C 0.005062 0.000378 0.005195 0.375766 -0.032286 0.002285 3 N -0.052497 0.004570 -0.000342 -0.048623 0.006714 0.000367 4 C 0.378835 -0.034905 0.004274 0.004846 0.000305 -0.000005 5 C -0.063333 0.352964 -0.046117 0.000147 0.006008 -0.000072 6 C 0.003320 -0.039771 0.363544 0.004270 -0.042873 0.004071 7 H 0.577460 -0.001815 -0.000159 -0.000161 0.000019 0.000000 8 H -0.001815 0.572077 -0.005314 0.000025 -0.000063 0.000000 9 H -0.000159 -0.005314 0.545040 -0.000158 -0.010733 0.000094 10 H -0.000161 0.000025 -0.000158 0.540141 -0.004189 0.011241 11 C 0.000019 -0.000063 -0.010733 -0.004189 4.417597 0.572418 12 O 0.000000 0.000000 0.000094 0.011241 0.572418 8.047941 13 O 0.000000 -0.000004 0.008465 0.000216 0.281778 -0.093289 14 H 0.000000 0.000000 -0.000301 -0.000015 -0.008826 0.010637 13 14 1 C -0.093260 0.011326 2 C 0.003676 -0.000216 3 N -0.000028 0.000002 4 C -0.000005 0.000001 5 C 0.000229 0.000015 6 C 0.002001 -0.000562 7 H 0.000000 0.000000 8 H -0.000004 0.000000 9 H 0.008465 -0.000301 10 H 0.000216 -0.000015 11 C 0.281778 -0.008826 12 O -0.093289 0.010637 13 O 8.252897 0.220718 14 H 0.220718 0.351855 Mulliken atomic charges: 1 1 C 0.048186 2 C 0.023763 3 N -0.410924 4 C 0.050859 5 C -0.146214 6 C -0.125362 7 H 0.152637 8 H 0.147596 9 H 0.174009 10 H 0.179354 11 C 0.539731 12 O -0.465606 13 O -0.583395 14 H 0.415368 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048186 2 C 0.203116 3 N -0.410924 4 C 0.203495 5 C 0.001382 6 C 0.048646 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.539731 12 O -0.465606 13 O -0.168027 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.271688 2 C 0.224192 3 N -0.431390 4 C 0.257020 5 C -0.135527 6 C 0.113269 7 H 0.008061 8 H 0.030395 9 H 0.065359 10 H 0.051938 11 C 1.249168 12 O -0.747942 13 O -0.713639 14 H 0.300784 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.271688 2 C 0.276130 3 N -0.431390 4 C 0.265081 5 C -0.105131 6 C 0.178627 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 1.249168 12 O -0.747942 13 O -0.412855 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1146.6386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0725 Y= 3.2387 Z= 0.0000 Tot= 3.2395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9440 YY= -52.2595 ZZ= -51.2989 XY= 0.0254 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5568 YY= -2.7587 ZZ= -1.7981 XY= 0.0254 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5558 YYY= 9.5666 ZZZ= 0.0002 XYY= -3.3027 XXY= 30.1433 XXZ= 0.0011 XZZ= -8.8962 YZZ= -1.3619 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.0812 YYYY= -359.1441 ZZZZ= -47.1196 XXXY= -38.0054 XXXZ= -0.0039 YYYX= 15.1507 YYYZ= 0.0000 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -255.2827 XXZZ= -181.4318 YYZZ= -72.4985 XXYZ= 0.0012 YYXZ= -0.0008 ZZXY= -1.8314 N-N= 4.075778959358D+02 E-N=-1.834142118090D+03 KE= 4.328799511156D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20592 29.02492 2 (A)--O -19.14694 29.02567 3 (A)--O -14.34202 21.96075 4 (A)--O -10.33227 15.88739 5 (A)--O -10.23906 15.88062 6 (A)--O -10.23667 15.88032 7 (A)--O -10.22520 15.87939 8 (A)--O -10.22073 15.88028 9 (A)--O -10.21313 15.88003 10 (A)--O -1.11376 2.48760 11 (A)--O -1.02249 2.83125 12 (A)--O -0.95353 1.82957 13 (A)--O -0.82555 1.72763 14 (A)--O -0.78274 1.67154 15 (A)--O -0.68272 1.75776 16 (A)--O -0.64477 1.57308 17 (A)--O -0.61121 1.80195 18 (A)--O -0.54162 1.24034 19 (A)--O -0.51001 1.71660 20 (A)--O -0.49063 1.83160 21 (A)--O -0.47934 2.08993 22 (A)--O -0.45820 1.54962 23 (A)--O -0.45440 1.40499 24 (A)--O -0.42217 1.67781 25 (A)--O -0.40830 1.82089 26 (A)--O -0.40416 1.21456 27 (A)--O -0.38072 1.67088 28 (A)--O -0.32853 2.33111 29 (A)--O -0.30035 1.31423 30 (A)--O -0.28928 2.38307 31 (A)--O -0.27526 1.26432 32 (A)--O -0.26352 1.95026 33 (A)--V -0.06147 1.66489 34 (A)--V -0.03136 1.52429 35 (A)--V 0.04342 1.99189 36 (A)--V 0.06787 1.32783 37 (A)--V 0.09849 1.03058 38 (A)--V 0.14838 1.16708 39 (A)--V 0.15503 1.96805 40 (A)--V 0.15620 1.13588 41 (A)--V 0.17536 1.27941 42 (A)--V 0.22389 1.90311 43 (A)--V 0.23464 2.64509 44 (A)--V 0.27603 1.98027 45 (A)--V 0.28509 1.76429 46 (A)--V 0.29148 1.94000 47 (A)--V 0.36333 2.01370 48 (A)--V 0.38685 2.06577 49 (A)--V 0.42952 1.86851 50 (A)--V 0.45531 2.16288 51 (A)--V 0.49038 1.98461 52 (A)--V 0.53594 2.00926 53 (A)--V 0.54597 2.34845 54 (A)--V 0.56657 2.15630 55 (A)--V 0.56885 2.05485 56 (A)--V 0.58158 2.07755 57 (A)--V 0.58594 2.00036 58 (A)--V 0.61190 2.26896 59 (A)--V 0.62217 2.09629 60 (A)--V 0.62723 2.67517 61 (A)--V 0.64322 2.69707 62 (A)--V 0.65671 2.21014 63 (A)--V 0.68342 3.15895 64 (A)--V 0.72679 2.30949 65 (A)--V 0.73800 2.55487 66 (A)--V 0.78445 2.75313 67 (A)--V 0.80088 2.72710 68 (A)--V 0.81490 2.72577 69 (A)--V 0.82934 2.61379 70 (A)--V 0.85437 2.69233 71 (A)--V 0.85619 2.49595 72 (A)--V 0.86578 2.16625 73 (A)--V 0.88990 2.84967 74 (A)--V 0.90490 2.69656 75 (A)--V 0.91821 3.45641 76 (A)--V 0.97679 2.74478 77 (A)--V 0.97976 2.54348 78 (A)--V 1.01707 2.63205 79 (A)--V 1.03357 3.36369 80 (A)--V 1.04618 2.39043 81 (A)--V 1.09391 2.36815 82 (A)--V 1.12026 2.92528 83 (A)--V 1.17599 2.31488 84 (A)--V 1.23121 2.40460 85 (A)--V 1.24053 2.90043 86 (A)--V 1.28339 2.43511 87 (A)--V 1.29986 2.94598 88 (A)--V 1.33078 2.77825 89 (A)--V 1.37696 2.61285 90 (A)--V 1.38973 2.59557 91 (A)--V 1.40920 2.59916 92 (A)--V 1.46751 2.68311 93 (A)--V 1.46818 2.64830 94 (A)--V 1.49073 2.68787 95 (A)--V 1.50672 2.72454 96 (A)--V 1.51653 2.70528 97 (A)--V 1.66165 3.15450 98 (A)--V 1.67938 2.78661 99 (A)--V 1.70143 2.82183 100 (A)--V 1.76486 2.86761 101 (A)--V 1.76881 3.06351 102 (A)--V 1.79002 3.23179 103 (A)--V 1.79699 3.08784 104 (A)--V 1.85021 3.43972 105 (A)--V 1.87412 3.40053 106 (A)--V 1.88069 3.07351 107 (A)--V 1.92179 3.39870 108 (A)--V 1.92649 3.49201 109 (A)--V 1.99862 3.50348 110 (A)--V 2.05983 3.48659 111 (A)--V 2.10314 3.64318 112 (A)--V 2.11988 3.36279 113 (A)--V 2.15467 3.39081 114 (A)--V 2.16187 3.71453 115 (A)--V 2.19959 3.72908 116 (A)--V 2.25928 3.53576 117 (A)--V 2.28792 3.56061 118 (A)--V 2.28992 3.72860 119 (A)--V 2.34367 3.57927 120 (A)--V 2.36843 3.97398 121 (A)--V 2.46753 4.23424 122 (A)--V 2.47613 3.75163 123 (A)--V 2.52951 4.11609 124 (A)--V 2.59805 4.25821 125 (A)--V 2.61556 3.88806 126 (A)--V 2.64073 4.46024 127 (A)--V 2.69427 4.43781 128 (A)--V 2.70493 4.00604 129 (A)--V 2.74051 4.62744 130 (A)--V 2.75698 4.60466 131 (A)--V 2.80395 4.73586 132 (A)--V 2.91245 4.78049 133 (A)--V 2.97315 5.03321 134 (A)--V 3.06313 4.82198 135 (A)--V 3.15728 5.15506 136 (A)--V 3.39031 5.38434 137 (A)--V 3.84313 10.39302 138 (A)--V 4.05115 10.26873 139 (A)--V 4.05760 10.25680 140 (A)--V 4.10769 10.39392 141 (A)--V 4.18440 10.23096 142 (A)--V 4.27453 10.32908 143 (A)--V 4.34128 10.59479 144 (A)--V 4.44824 11.10788 145 (A)--V 4.64893 10.37362 Total kinetic energy from orbitals= 4.328799511156D+02 Exact polarizability: 100.722 3.412 76.981 0.000 0.000 27.362 Approx polarizability: 155.916 6.702 142.212 0.000 -0.001 41.909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050229 -0.000005251 0.000008216 2 6 -0.000088013 -0.000000632 -0.000084538 3 7 0.000003542 0.000000345 0.000049643 4 6 0.000078913 0.000000039 -0.000052207 5 6 -0.000011756 0.000000457 0.000005126 6 6 0.000060954 -0.000000435 0.000021448 7 1 -0.000004236 -0.000000146 0.000005915 8 1 -0.000000652 0.000000099 0.000007374 9 1 -0.000004034 -0.000000130 0.000006563 10 1 0.000008571 0.000000060 0.000010510 11 6 0.000012800 0.000017871 0.000004890 12 8 -0.000024821 -0.000006791 0.000018526 13 8 -0.000015218 -0.000005467 -0.000028893 14 1 0.000034178 -0.000000019 0.000027429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088013 RMS 0.000030143 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000050( 1) -0.000005( 15) 0.000008( 29) 2 C -0.000088( 2) -0.000001( 16) -0.000085( 30) 3 N 0.000004( 3) 0.000000( 17) 0.000050( 31) 4 C 0.000079( 4) 0.000000( 18) -0.000052( 32) 5 C -0.000012( 5) 0.000000( 19) 0.000005( 33) 6 C 0.000061( 6) 0.000000( 20) 0.000021( 34) 7 H -0.000004( 7) 0.000000( 21) 0.000006( 35) 8 H -0.000001( 8) 0.000000( 22) 0.000007( 36) 9 H -0.000004( 9) 0.000000( 23) 0.000007( 37) 10 H 0.000009( 10) 0.000000( 24) 0.000011( 38) 11 C 0.000013( 11) 0.000018( 25) 0.000005( 39) 12 O -0.000025( 12) -0.000007( 26) 0.000019( 40) 13 O -0.000015( 13) -0.000005( 27) -0.000029( 41) 14 H 0.000034( 14) 0.000000( 28) 0.000027( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000088013 RMS 0.000030143 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5778959358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 407.5778959358 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) = -436.856658016 A.U. after 11 cycles Convg = 0.3569D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20115 -19.14348 -14.34559 -10.32916 -10.24328 Alpha occ. eigenvalues -- -10.23873 -10.22728 -10.22218 -10.21696 -1.10937 Alpha occ. eigenvalues -- -1.01846 -0.95678 -0.82751 -0.78549 -0.68308 Alpha occ. eigenvalues -- -0.64714 -0.61120 -0.54305 -0.51133 -0.49073 Alpha occ. eigenvalues -- -0.47741 -0.45720 -0.45517 -0.42263 -0.40830 Alpha occ. eigenvalues -- -0.40656 -0.38233 -0.32427 -0.30294 -0.28641 Alpha occ. eigenvalues -- -0.27768 -0.26662 Alpha virt. eigenvalues -- -0.06241 -0.03415 0.04318 0.07502 0.09455 Alpha virt. eigenvalues -- 0.14325 0.15262 0.15328 0.17286 0.22189 Alpha virt. eigenvalues -- 0.23591 0.27360 0.28506 0.29047 0.36260 Alpha virt. eigenvalues -- 0.38565 0.42716 0.45315 0.48942 0.53428 Alpha virt. eigenvalues -- 0.54487 0.56441 0.56635 0.57924 0.58255 Alpha virt. eigenvalues -- 0.61231 0.62016 0.62557 0.64167 0.65347 Alpha virt. eigenvalues -- 0.68325 0.72601 0.74252 0.78882 0.79910 Alpha virt. eigenvalues -- 0.81123 0.82788 0.85039 0.85272 0.86108 Alpha virt. eigenvalues -- 0.89225 0.90289 0.92291 0.97411 0.97989 Alpha virt. eigenvalues -- 1.01826 1.03780 1.04488 1.09154 1.12093 Alpha virt. eigenvalues -- 1.17257 1.22853 1.24047 1.28455 1.30070 Alpha virt. eigenvalues -- 1.33175 1.37530 1.39230 1.40635 1.46535 Alpha virt. eigenvalues -- 1.46545 1.48714 1.50373 1.51948 1.66309 Alpha virt. eigenvalues -- 1.68270 1.69891 1.76838 1.77015 1.78733 Alpha virt. eigenvalues -- 1.79778 1.84979 1.87492 1.88286 1.92299 Alpha virt. eigenvalues -- 1.92404 1.99892 2.06025 2.10060 2.11824 Alpha virt. eigenvalues -- 2.15327 2.15904 2.19701 2.25690 2.28553 Alpha virt. eigenvalues -- 2.29093 2.34115 2.37076 2.46850 2.47725 Alpha virt. eigenvalues -- 2.52614 2.59582 2.61656 2.63930 2.69406 Alpha virt. eigenvalues -- 2.70413 2.73902 2.75579 2.80343 2.91215 Alpha virt. eigenvalues -- 2.97457 3.06520 3.15703 3.38813 3.84751 Alpha virt. eigenvalues -- 4.04781 4.05705 4.10400 4.18281 4.27406 Alpha virt. eigenvalues -- 4.34044 4.44987 4.64775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.053004 0.459735 -0.011223 -0.033788 -0.011898 0.488742 2 C 0.459735 4.920358 0.418147 -0.073359 -0.041400 -0.066394 3 N -0.011223 0.418147 6.708158 0.466191 -0.024528 -0.051493 4 C -0.033788 -0.073359 0.466191 4.778194 0.496961 -0.034324 5 C -0.011898 -0.041400 -0.024528 0.496961 4.983589 0.496862 6 C 0.488742 -0.066394 -0.051493 -0.034324 0.496862 4.996064 7 H 0.000640 0.005070 -0.053540 0.377336 -0.064981 0.003363 8 H 0.004287 0.000350 0.004660 -0.036238 0.351677 -0.039685 9 H -0.036038 0.005217 -0.000340 0.004244 -0.046444 0.363409 10 H -0.060978 0.374914 -0.048344 0.004771 0.000170 0.004304 11 C 0.272099 -0.032098 0.006704 0.000330 0.005998 -0.041871 12 O -0.089882 0.002578 0.000371 -0.000005 -0.000072 0.004059 13 O -0.094300 0.003747 -0.000028 -0.000005 0.000242 0.002142 14 H 0.011130 -0.000215 0.000002 0.000001 0.000014 -0.000543 7 8 9 10 11 12 1 C 0.000640 0.004287 -0.036038 -0.060978 0.272099 -0.089882 2 C 0.005070 0.000350 0.005217 0.374914 -0.032098 0.002578 3 N -0.053540 0.004660 -0.000340 -0.048344 0.006704 0.000371 4 C 0.377336 -0.036238 0.004244 0.004771 0.000330 -0.000005 5 C -0.064981 0.351677 -0.046444 0.000170 0.005998 -0.000072 6 C 0.003363 -0.039685 0.363409 0.004304 -0.041871 0.004059 7 H 0.593511 -0.001850 -0.000161 -0.000166 0.000019 0.000000 8 H -0.001850 0.581190 -0.005329 0.000025 -0.000063 0.000000 9 H -0.000161 -0.005329 0.539633 -0.000156 -0.010549 0.000095 10 H -0.000166 0.000025 -0.000156 0.535193 -0.004144 0.011492 11 C 0.000019 -0.000063 -0.010549 -0.004144 4.412668 0.572730 12 O 0.000000 0.000000 0.000095 0.011492 0.572730 8.041145 13 O 0.000000 -0.000004 0.008629 0.000221 0.284217 -0.093198 14 H 0.000000 0.000000 -0.000296 -0.000016 -0.008767 0.010194 13 14 1 C -0.094300 0.011130 2 C 0.003747 -0.000215 3 N -0.000028 0.000002 4 C -0.000005 0.000001 5 C 0.000242 0.000014 6 C 0.002142 -0.000543 7 H 0.000000 0.000000 8 H -0.000004 0.000000 9 H 0.008629 -0.000296 10 H 0.000221 -0.000016 11 C 0.284217 -0.008767 12 O -0.093198 0.010194 13 O 8.249228 0.222818 14 H 0.222818 0.343670 Mulliken atomic charges: 1 1 C 0.048469 2 C 0.023349 3 N -0.414737 4 C 0.049691 5 C -0.146191 6 C -0.124638 7 H 0.140760 8 H 0.140979 9 H 0.178086 10 H 0.182715 11 C 0.542726 12 O -0.459508 13 O -0.583710 14 H 0.422008 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048469 2 C 0.206064 3 N -0.414737 4 C 0.190451 5 C -0.005212 6 C 0.053448 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.542726 12 O -0.459508 13 O -0.161702 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.255635 2 C 0.219819 3 N -0.432451 4 C 0.251237 5 C -0.131424 6 C 0.108010 7 H -0.002606 8 H 0.024623 9 H 0.068679 10 H 0.055041 11 C 1.234634 12 O -0.735088 13 O -0.715060 14 H 0.310220 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.255635 2 C 0.274860 3 N -0.432451 4 C 0.248631 5 C -0.106801 6 C 0.176689 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 1.234634 12 O -0.735088 13 O -0.404841 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1146.8863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4103 Y= 3.2221 Z= 0.0000 Tot= 3.2481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2967 YY= -52.2332 ZZ= -51.3056 XY= -0.0265 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3151 YY= -2.6213 ZZ= -1.6938 XY= -0.0265 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5824 YYY= 9.4261 ZZZ= 0.0002 XYY= -4.0821 XXY= 30.0600 XXZ= 0.0011 XZZ= -9.1529 YZZ= -1.3719 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.1777 YYYY= -359.0884 ZZZZ= -47.1348 XXXY= -38.7902 XXXZ= -0.0041 YYYX= 14.7059 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0002 XXYY= -255.7158 XXZZ= -181.7234 YYZZ= -72.4944 XXYZ= 0.0012 YYXZ= -0.0009 ZZXY= -1.8544 N-N= 4.075778959358D+02 E-N=-1.834110468056D+03 KE= 4.328759893620D+02 Exact polarizability: 100.315 3.507 77.072 0.000 0.000 27.363 Approx polarizability: 154.993 6.929 142.660 0.000 -0.001 41.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001034519 0.000109193 -0.000005216 2 6 -0.000633197 0.000073540 -0.000000609 3 7 0.001024573 0.000017670 0.000000340 4 6 -0.000813019 0.000398444 0.000000020 5 6 0.000598923 -0.000571363 0.000000462 6 6 -0.000444921 -0.000198538 -0.000000424 7 1 0.000259626 -0.000001140 -0.000000135 8 1 -0.000017347 0.000156723 0.000000097 9 1 -0.000147944 -0.000105405 -0.000000124 10 1 -0.000108413 0.000103888 0.000000056 11 6 -0.003668730 0.000425136 0.000017919 12 8 0.001893046 0.000290940 -0.000006825 13 8 0.001516750 -0.000956669 -0.000005544 14 1 -0.000493865 0.000257580 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003668730 RMS 0.000775575 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5778959358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 407.5778959358 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) = -436.856766323 A.U. after 11 cycles Convg = 0.3225D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21068 -19.15040 -14.33849 -10.33535 -10.23488 Alpha occ. eigenvalues -- -10.23464 -10.22314 -10.21931 -10.20935 -1.11815 Alpha occ. eigenvalues -- -1.02650 -0.95034 -0.82369 -0.78004 -0.68261 Alpha occ. eigenvalues -- -0.64247 -0.61110 -0.54040 -0.50918 -0.49121 Alpha occ. eigenvalues -- -0.48000 -0.46140 -0.45168 -0.42259 -0.40775 Alpha occ. eigenvalues -- -0.40170 -0.37857 -0.33283 -0.29782 -0.29248 Alpha occ. eigenvalues -- -0.27278 -0.26009 Alpha virt. eigenvalues -- -0.06070 -0.02859 0.04373 0.05996 0.10254 Alpha virt. eigenvalues -- 0.15226 0.15686 0.16040 0.17890 0.22532 Alpha virt. eigenvalues -- 0.23349 0.27812 0.28548 0.29268 0.36412 Alpha virt. eigenvalues -- 0.38801 0.43180 0.45751 0.49099 0.53770 Alpha virt. eigenvalues -- 0.54678 0.56877 0.57119 0.58383 0.58945 Alpha virt. eigenvalues -- 0.61130 0.62425 0.62889 0.64485 0.66007 Alpha virt. eigenvalues -- 0.68397 0.72757 0.73342 0.77975 0.80245 Alpha virt. eigenvalues -- 0.81808 0.83134 0.85831 0.85966 0.87042 Alpha virt. eigenvalues -- 0.88694 0.90775 0.91355 0.97762 0.98147 Alpha virt. eigenvalues -- 1.01572 1.02936 1.04754 1.09639 1.11974 Alpha virt. eigenvalues -- 1.17942 1.23384 1.24059 1.28221 1.29895 Alpha virt. eigenvalues -- 1.32990 1.37864 1.38691 1.41223 1.46972 Alpha virt. eigenvalues -- 1.47085 1.49428 1.50970 1.51367 1.66019 Alpha virt. eigenvalues -- 1.67601 1.70387 1.76136 1.76703 1.79261 Alpha virt. eigenvalues -- 1.79632 1.85078 1.87340 1.87856 1.91993 Alpha virt. eigenvalues -- 1.92963 1.99823 2.05955 2.10565 2.12139 Alpha virt. eigenvalues -- 2.15610 2.16468 2.20215 2.26166 2.28886 Alpha virt. eigenvalues -- 2.29027 2.34614 2.36611 2.46654 2.47510 Alpha virt. eigenvalues -- 2.53286 2.60025 2.61437 2.64201 2.69447 Alpha virt. eigenvalues -- 2.70591 2.74187 2.75822 2.80463 2.91255 Alpha virt. eigenvalues -- 2.97190 3.06110 3.15757 3.39249 3.83873 Alpha virt. eigenvalues -- 4.05443 4.05810 4.11133 4.18591 4.27501 Alpha virt. eigenvalues -- 4.34208 4.44670 4.65013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061042 0.453458 -0.010593 -0.034528 -0.011256 0.487186 2 C 0.453458 4.919924 0.421804 -0.071572 -0.041748 -0.066223 3 N -0.010593 0.421804 6.697814 0.462716 -0.024301 -0.051202 4 C -0.034528 -0.071572 0.462716 4.775462 0.493832 -0.034006 5 C -0.011256 -0.041748 -0.024301 0.493832 4.976893 0.499779 6 C 0.487186 -0.066223 -0.051202 -0.034006 0.499779 4.997750 7 H 0.000623 0.005050 -0.051472 0.380054 -0.061723 0.003278 8 H 0.004239 0.000405 0.004482 -0.033612 0.354154 -0.039839 9 H -0.038989 0.005173 -0.000344 0.004304 -0.045775 0.363656 10 H -0.064799 0.376603 -0.048897 0.004923 0.000124 0.004234 11 C 0.276558 -0.032445 0.006723 0.000280 0.006016 -0.043893 12 O -0.090264 0.001990 0.000364 -0.000005 -0.000072 0.004084 13 O -0.092197 0.003605 -0.000028 -0.000004 0.000217 0.001866 14 H 0.011519 -0.000217 0.000002 0.000001 0.000015 -0.000583 7 8 9 10 11 12 1 C 0.000623 0.004239 -0.038989 -0.064799 0.276558 -0.090264 2 C 0.005050 0.000405 0.005173 0.376603 -0.032445 0.001990 3 N -0.051472 0.004482 -0.000344 -0.048897 0.006723 0.000364 4 C 0.380054 -0.033612 0.004304 0.004923 0.000280 -0.000005 5 C -0.061723 0.354154 -0.045775 0.000124 0.006016 -0.000072 6 C 0.003278 -0.039839 0.363656 0.004234 -0.043893 0.004084 7 H 0.561909 -0.001781 -0.000157 -0.000156 0.000019 0.000000 8 H -0.001781 0.563115 -0.005300 0.000025 -0.000063 0.000000 9 H -0.000157 -0.005300 0.550495 -0.000160 -0.010920 0.000092 10 H -0.000156 0.000025 -0.000160 0.545141 -0.004224 0.010995 11 C 0.000019 -0.000063 -0.010920 -0.004224 4.423000 0.571942 12 O 0.000000 0.000000 0.000092 0.010995 0.571942 8.054865 13 O 0.000000 -0.000004 0.008306 0.000211 0.279277 -0.093384 14 H 0.000000 0.000000 -0.000306 -0.000015 -0.008882 0.011093 13 14 1 C -0.092197 0.011519 2 C 0.003605 -0.000217 3 N -0.000028 0.000002 4 C -0.000004 0.000001 5 C 0.000217 0.000015 6 C 0.001866 -0.000583 7 H 0.000000 0.000000 8 H -0.000004 0.000000 9 H 0.008306 -0.000306 10 H 0.000211 -0.000015 11 C 0.279277 -0.008882 12 O -0.093384 0.011093 13 O 8.256699 0.218445 14 H 0.218445 0.360331 Mulliken atomic charges: 1 1 C 0.048001 2 C 0.024194 3 N -0.407067 4 C 0.052157 5 C -0.146154 6 C -0.126086 7 H 0.164356 8 H 0.154179 9 H 0.169925 10 H 0.175997 11 C 0.536612 12 O -0.471701 13 O -0.583007 14 H 0.408595 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048001 2 C 0.200190 3 N -0.407067 4 C 0.216513 5 C 0.008025 6 C 0.043839 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.536612 12 O -0.471701 13 O -0.174413 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.287683 2 C 0.228796 3 N -0.430491 4 C 0.263021 5 C -0.139620 6 C 0.118486 7 H 0.018630 8 H 0.036159 9 H 0.062026 10 H 0.048834 11 C 1.263555 12 O -0.760872 13 O -0.711974 14 H 0.291135 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.287683 2 C 0.277630 3 N -0.430491 4 C 0.281651 5 C -0.103461 6 C 0.180512 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 1.263555 12 O -0.760872 13 O -0.420839 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1146.3982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5574 Y= 3.2548 Z= 0.0000 Tot= 3.3022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6003 YY= -52.2861 ZZ= -51.2926 XY= 0.0778 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7927 YY= -2.8931 ZZ= -1.8996 XY= 0.0778 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5240 YYY= 9.7046 ZZZ= 0.0002 XYY= -2.5210 XXY= 30.2220 XXZ= 0.0011 XZZ= -8.6380 YZZ= -1.3521 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.1787 YYYY= -359.2049 ZZZZ= -47.1053 XXXY= -37.2064 XXXZ= -0.0038 YYYX= 15.5929 YYYZ= 0.0000 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -254.8619 XXZZ= -181.1469 YYZZ= -72.5036 XXYZ= 0.0012 YYXZ= -0.0008 ZZXY= -1.8082 N-N= 4.075778959358D+02 E-N=-1.834173236783D+03 KE= 4.328840048344D+02 Exact polarizability: 101.189 3.316 76.890 0.000 0.000 27.361 Approx polarizability: 156.978 6.475 141.771 0.000 -0.001 41.907 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001190310 -0.000176873 -0.000005279 2 6 0.000423849 -0.000050520 -0.000000652 3 7 -0.000976626 -0.000116535 0.000000354 4 6 0.000900866 -0.000231325 0.000000045 5 6 -0.000636335 0.000566598 0.000000454 6 6 0.000601418 0.000255531 -0.000000451 7 1 -0.000213566 -0.000014362 -0.000000156 8 1 0.000038501 -0.000159994 0.000000101 9 1 0.000141223 0.000093863 -0.000000135 10 1 0.000127112 -0.000116236 0.000000063 11 6 0.003763565 -0.000397828 0.000017815 12 8 -0.001961613 -0.000396309 -0.000006749 13 8 -0.001555670 0.001016374 -0.000005389 14 1 0.000537585 -0.000272383 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763565 RMS 0.000800171 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5778959358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 407.5778959358 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) = -436.854261939 A.U. after 10 cycles Convg = 0.8235D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20721 -19.14641 -14.34124 -10.33206 -10.23931 Alpha occ. eigenvalues -- -10.23573 -10.22667 -10.22094 -10.21466 -1.11442 Alpha occ. eigenvalues -- -1.02242 -0.95312 -0.82625 -0.78316 -0.68310 Alpha occ. eigenvalues -- -0.64543 -0.61198 -0.54247 -0.51013 -0.49087 Alpha occ. eigenvalues -- -0.47946 -0.45849 -0.45549 -0.42272 -0.40903 Alpha occ. eigenvalues -- -0.40411 -0.38077 -0.32896 -0.30083 -0.28857 Alpha occ. eigenvalues -- -0.27538 -0.26226 Alpha virt. eigenvalues -- -0.06163 -0.03151 0.04329 0.06564 0.09487 Alpha virt. eigenvalues -- 0.14690 0.15482 0.15697 0.17410 0.22358 Alpha virt. eigenvalues -- 0.23445 0.27503 0.28484 0.29121 0.36364 Alpha virt. eigenvalues -- 0.38683 0.42950 0.45499 0.49017 0.53535 Alpha virt. eigenvalues -- 0.54549 0.56510 0.56826 0.58119 0.58410 Alpha virt. eigenvalues -- 0.61241 0.62250 0.62748 0.64433 0.65502 Alpha virt. eigenvalues -- 0.68349 0.72670 0.73717 0.78434 0.79932 Alpha virt. eigenvalues -- 0.81331 0.82977 0.85525 0.85591 0.86817 Alpha virt. eigenvalues -- 0.88911 0.90384 0.91689 0.97714 0.97872 Alpha virt. eigenvalues -- 1.01806 1.03461 1.04562 1.09267 1.12099 Alpha virt. eigenvalues -- 1.17535 1.23093 1.24068 1.28320 1.29850 Alpha virt. eigenvalues -- 1.33055 1.37632 1.38962 1.40859 1.46701 Alpha virt. eigenvalues -- 1.46842 1.49074 1.50702 1.51639 1.66152 Alpha virt. eigenvalues -- 1.67826 1.70126 1.76504 1.76884 1.79047 Alpha virt. eigenvalues -- 1.79684 1.85001 1.87428 1.88089 1.92151 Alpha virt. eigenvalues -- 1.92530 1.99842 2.05993 2.10304 2.11969 Alpha virt. eigenvalues -- 2.15395 2.16175 2.19949 2.25905 2.28743 Alpha virt. eigenvalues -- 2.28928 2.34397 2.36757 2.46733 2.47582 Alpha virt. eigenvalues -- 2.53027 2.59726 2.61595 2.64052 2.69339 Alpha virt. eigenvalues -- 2.70507 2.74026 2.75604 2.80370 2.91293 Alpha virt. eigenvalues -- 2.97421 3.06317 3.15724 3.39015 3.84229 Alpha virt. eigenvalues -- 4.05082 4.05749 4.10787 4.18379 4.27509 Alpha virt. eigenvalues -- 4.34111 4.44811 4.64862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059159 0.454300 -0.010487 -0.034471 -0.011394 0.487589 2 C 0.454300 4.919542 0.419392 -0.071664 -0.042028 -0.066226 3 N -0.010487 0.419392 6.694376 0.465481 -0.024275 -0.051179 4 C -0.034471 -0.071664 0.465481 4.777192 0.491788 -0.034176 5 C -0.011394 -0.042028 -0.024275 0.491788 4.988897 0.498453 6 C 0.487589 -0.066226 -0.051179 -0.034176 0.498453 5.000060 7 H 0.000610 0.005148 -0.052073 0.379448 -0.065039 0.003315 8 H 0.004358 0.000380 0.004623 -0.035006 0.351248 -0.041309 9 H -0.037584 0.005274 -0.000351 0.004304 -0.047670 0.362499 10 H -0.062613 0.376943 -0.047616 0.004847 0.000158 0.004181 11 C 0.273694 -0.031984 0.006693 0.000346 0.005979 -0.042901 12 O -0.089570 0.002275 0.000364 -0.000005 -0.000071 0.004078 13 O -0.093391 0.003647 -0.000028 -0.000005 0.000229 0.001967 14 H 0.011342 -0.000212 0.000002 0.000001 0.000015 -0.000577 7 8 9 10 11 12 1 C 0.000610 0.004358 -0.037584 -0.062613 0.273694 -0.089570 2 C 0.005148 0.000380 0.005274 0.376943 -0.031984 0.002275 3 N -0.052073 0.004623 -0.000351 -0.047616 0.006693 0.000364 4 C 0.379448 -0.035006 0.004304 0.004847 0.000346 -0.000005 5 C -0.065039 0.351248 -0.047670 0.000158 0.005979 -0.000071 6 C 0.003315 -0.041309 0.362499 0.004181 -0.042901 0.004078 7 H 0.577575 -0.001782 -0.000161 -0.000155 0.000019 0.000000 8 H -0.001782 0.584920 -0.005517 0.000025 -0.000063 0.000000 9 H -0.000161 -0.005517 0.556711 -0.000159 -0.010971 0.000094 10 H -0.000155 0.000025 -0.000159 0.528919 -0.003998 0.010896 11 C 0.000019 -0.000063 -0.010971 -0.003998 4.421101 0.573537 12 O 0.000000 0.000000 0.000094 0.010896 0.573537 8.039413 13 O 0.000000 -0.000004 0.008725 0.000213 0.277998 -0.093333 14 H 0.000000 0.000000 -0.000314 -0.000015 -0.008866 0.010918 13 14 1 C -0.093391 0.011342 2 C 0.003647 -0.000212 3 N -0.000028 0.000002 4 C -0.000005 0.000001 5 C 0.000229 0.000015 6 C 0.001967 -0.000577 7 H 0.000000 0.000000 8 H -0.000004 0.000000 9 H 0.008725 -0.000314 10 H 0.000213 -0.000015 11 C 0.277998 -0.008866 12 O -0.093333 0.010918 13 O 8.262070 0.220254 14 H 0.220254 0.353248 Mulliken atomic charges: 1 1 C 0.048458 2 C 0.025214 3 N -0.404920 4 C 0.051920 5 C -0.146291 6 C -0.125774 7 H 0.153097 8 H 0.138125 9 H 0.165120 10 H 0.188372 11 C 0.539415 12 O -0.458598 13 O -0.588343 14 H 0.414203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048458 2 C 0.213586 3 N -0.404920 4 C 0.205017 5 C -0.008165 6 C 0.039346 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.539415 12 O -0.458598 13 O -0.174139 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.271297 2 C 0.225022 3 N -0.422694 4 C 0.256792 5 C -0.137855 6 C 0.113131 7 H 0.008513 8 H 0.022419 9 H 0.058985 10 H 0.058664 11 C 1.245258 12 O -0.738528 13 O -0.717049 14 H 0.298639 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.271297 2 C 0.283686 3 N -0.422694 4 C 0.265305 5 C -0.115435 6 C 0.172116 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 1.245258 12 O -0.738528 13 O -0.418410 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1146.7188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0559 Y= 2.8688 Z= 0.0000 Tot= 2.8693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9858 YY= -52.3201 ZZ= -51.3044 XY= -0.0957 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5509 YY= -2.7833 ZZ= -1.7676 XY= -0.0957 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6288 YYY= 7.8221 ZZZ= 0.0002 XYY= -3.5381 XXY= 28.8201 XXZ= 0.0011 XZZ= -8.9084 YZZ= -1.5535 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.6966 YYYY= -359.7928 ZZZZ= -47.1342 XXXY= -38.6454 XXXZ= -0.0039 YYYX= 14.2555 YYYZ= 0.0001 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -255.8590 XXZZ= -181.4613 YYZZ= -72.5336 XXYZ= 0.0012 YYXZ= -0.0008 ZZXY= -1.9326 N-N= 4.075778959358D+02 E-N=-1.834122175585D+03 KE= 4.328810543259D+02 Exact polarizability: 100.817 3.504 77.045 0.000 0.000 27.365 Approx polarizability: 156.070 6.999 142.351 0.000 -0.001 41.916 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090626 0.000463863 -0.000005246 2 6 -0.000155341 -0.000638141 -0.000000621 3 7 0.000144403 0.000851150 0.000000341 4 6 0.000044761 -0.000435147 0.000000039 5 6 -0.000330880 -0.000034688 0.000000454 6 6 0.000205967 -0.000221448 -0.000000433 7 1 0.000023725 -0.000126011 -0.000000147 8 1 0.000142865 0.000080443 0.000000100 9 1 -0.000104824 -0.000013288 -0.000000133 10 1 0.000116172 -0.000026337 0.000000060 11 6 0.000097487 -0.002769025 0.000017792 12 8 0.000573563 0.001589169 -0.000006818 13 8 -0.000825296 0.001816512 -0.000005368 14 1 0.000158025 -0.000537052 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769025 RMS 0.000630350 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5778959358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 407.5778959358 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) = -436.859077611 A.U. after 10 cycles Convg = 0.8052D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20465 -19.14750 -14.34282 -10.33249 -10.23882 Alpha occ. eigenvalues -- -10.23761 -10.22375 -10.22053 -10.21163 -1.11314 Alpha occ. eigenvalues -- -1.02256 -0.95397 -0.82488 -0.78235 -0.68237 Alpha occ. eigenvalues -- -0.64414 -0.61046 -0.54081 -0.50993 -0.49042 Alpha occ. eigenvalues -- -0.47927 -0.45795 -0.45334 -0.42162 -0.40751 Alpha occ. eigenvalues -- -0.40426 -0.38063 -0.32811 -0.29988 -0.29001 Alpha occ. eigenvalues -- -0.27514 -0.26477 Alpha virt. eigenvalues -- -0.06133 -0.03124 0.04356 0.07006 0.10182 Alpha virt. eigenvalues -- 0.14877 0.15515 0.15524 0.17803 0.22425 Alpha virt. eigenvalues -- 0.23487 0.27698 0.28532 0.29181 0.36304 Alpha virt. eigenvalues -- 0.38688 0.42951 0.45564 0.49053 0.53651 Alpha virt. eigenvalues -- 0.54642 0.56797 0.56938 0.58194 0.58788 Alpha virt. eigenvalues -- 0.61136 0.62189 0.62699 0.64212 0.65840 Alpha virt. eigenvalues -- 0.68333 0.72688 0.73872 0.78452 0.80192 Alpha virt. eigenvalues -- 0.81645 0.82935 0.85283 0.85700 0.86356 Alpha virt. eigenvalues -- 0.89073 0.90607 0.91948 0.97611 0.98106 Alpha virt. eigenvalues -- 1.01617 1.03256 1.04674 1.09515 1.11955 Alpha virt. eigenvalues -- 1.17664 1.23147 1.24032 1.28357 1.30125 Alpha virt. eigenvalues -- 1.33102 1.37762 1.38983 1.40978 1.46794 Alpha virt. eigenvalues -- 1.46799 1.49072 1.50641 1.51665 1.66177 Alpha virt. eigenvalues -- 1.68046 1.70159 1.76469 1.76874 1.78955 Alpha virt. eigenvalues -- 1.79714 1.85040 1.87395 1.88049 1.92208 Alpha virt. eigenvalues -- 1.92767 1.99879 2.05972 2.10322 2.12006 Alpha virt. eigenvalues -- 2.15538 2.16198 2.19969 2.25949 2.28840 Alpha virt. eigenvalues -- 2.29054 2.34338 2.36927 2.46773 2.47644 Alpha virt. eigenvalues -- 2.52874 2.59882 2.61516 2.64094 2.69514 Alpha virt. eigenvalues -- 2.70478 2.74073 2.75791 2.80418 2.91196 Alpha virt. eigenvalues -- 2.97209 3.06308 3.15730 3.39046 3.84394 Alpha virt. eigenvalues -- 4.05135 4.05775 4.10753 4.18501 4.27396 Alpha virt. eigenvalues -- 4.34144 4.44836 4.64924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054562 0.459035 -0.011327 -0.033852 -0.011757 0.488355 2 C 0.459035 4.920655 0.420619 -0.073257 -0.041129 -0.066370 3 N -0.011327 0.420619 6.711661 0.463346 -0.024521 -0.051545 4 C -0.033852 -0.073257 0.463346 4.776473 0.498862 -0.034136 5 C -0.011757 -0.041129 -0.024521 0.498862 4.971701 0.498301 6 C 0.488355 -0.066370 -0.051545 -0.034136 0.498301 4.993744 7 H 0.000654 0.004977 -0.052928 0.378226 -0.061635 0.003325 8 H 0.004173 0.000376 0.004520 -0.034790 0.354477 -0.038289 9 H -0.037391 0.005119 -0.000333 0.004243 -0.044616 0.364437 10 H -0.063082 0.374408 -0.049662 0.004844 0.000136 0.004361 11 C 0.275080 -0.032594 0.006736 0.000264 0.006040 -0.042858 12 O -0.090593 0.002289 0.000371 -0.000004 -0.000073 0.004064 13 O -0.093126 0.003704 -0.000028 -0.000004 0.000230 0.002033 14 H 0.011309 -0.000220 0.000002 0.000001 0.000014 -0.000547 7 8 9 10 11 12 1 C 0.000654 0.004173 -0.037391 -0.063082 0.275080 -0.090593 2 C 0.004977 0.000376 0.005119 0.374408 -0.032594 0.002289 3 N -0.052928 0.004520 -0.000333 -0.049662 0.006736 0.000371 4 C 0.378226 -0.034790 0.004243 0.004844 0.000264 -0.000004 5 C -0.061635 0.354477 -0.044616 0.000136 0.006040 -0.000073 6 C 0.003325 -0.038289 0.364437 0.004361 -0.042858 0.004064 7 H 0.577351 -0.001846 -0.000157 -0.000168 0.000019 0.000000 8 H -0.001846 0.559595 -0.005121 0.000025 -0.000063 0.000000 9 H -0.000157 -0.005121 0.533680 -0.000158 -0.010506 0.000093 10 H -0.000168 0.000025 -0.000158 0.551673 -0.004395 0.011594 11 C 0.000019 -0.000063 -0.010506 -0.004395 4.414319 0.571218 12 O 0.000000 0.000000 0.000093 0.011594 0.571218 8.056517 13 O 0.000000 -0.000004 0.008207 0.000219 0.285505 -0.093243 14 H 0.000000 0.000000 -0.000288 -0.000016 -0.008779 0.010359 13 14 1 C -0.093126 0.011309 2 C 0.003704 -0.000220 3 N -0.000028 0.000002 4 C -0.000004 0.000001 5 C 0.000230 0.000014 6 C 0.002033 -0.000547 7 H 0.000000 0.000000 8 H -0.000004 0.000000 9 H 0.008207 -0.000288 10 H 0.000219 -0.000016 11 C 0.285505 -0.008779 12 O -0.093243 0.010359 13 O 8.243756 0.221162 14 H 0.221162 0.350473 Mulliken atomic charges: 1 1 C 0.047961 2 C 0.022386 3 N -0.416911 4 C 0.049785 5 C -0.146028 6 C -0.124874 7 H 0.152182 8 H 0.156947 9 H 0.182790 10 H 0.170220 11 C 0.540015 12 O -0.472592 13 O -0.578410 14 H 0.416530 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047961 2 C 0.192606 3 N -0.416911 4 C 0.201967 5 C 0.010919 6 C 0.057916 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.540015 12 O -0.472592 13 O -0.161881 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.271964 2 C 0.223368 3 N -0.440050 4 C 0.257211 5 C -0.133149 6 C 0.113415 7 H 0.007621 8 H 0.038287 9 H 0.071640 10 H 0.045132 11 C 1.253030 12 O -0.757319 13 O -0.710162 14 H 0.302939 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.271964 2 C 0.268501 3 N -0.440050 4 C 0.264831 5 C -0.094862 6 C 0.185055 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 1.253030 12 O -0.757319 13 O -0.407222 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1146.5618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0887 Y= 3.6083 Z= 0.0000 Tot= 3.6094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9024 YY= -52.2029 ZZ= -51.2938 XY= 0.1452 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5640 YY= -2.7365 ZZ= -1.8275 XY= 0.1452 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4882 YYY= 11.3074 ZZZ= 0.0002 XYY= -3.0709 XXY= 31.4628 XXZ= 0.0011 XZZ= -8.8844 YZZ= -1.1703 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.4761 YYYY= -358.5412 ZZZZ= -47.1058 XXXY= -37.3775 XXXZ= -0.0040 YYYX= 16.0337 YYYZ= 0.0000 ZZZX= -0.0005 ZZZY= 0.0002 XXYY= -254.7191 XXZZ= -181.4039 YYZZ= -72.4661 XXYZ= 0.0012 YYXZ= -0.0009 ZZXY= -1.7310 N-N= 4.075778959358D+02 E-N=-1.834161527905D+03 KE= 4.328788172769D+02 Exact polarizability: 100.626 3.322 76.922 0.000 0.000 27.359 Approx polarizability: 155.764 6.406 142.093 0.000 -0.001 41.902 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010075 -0.000526958 -0.000005250 2 6 -0.000082468 0.000682093 -0.000000640 3 7 -0.000073332 -0.000952007 0.000000352 4 6 0.000035493 0.000608653 0.000000026 5 6 0.000324880 0.000011609 0.000000463 6 6 -0.000089190 0.000250145 -0.000000442 7 1 -0.000022569 0.000110739 -0.000000145 8 1 -0.000125381 -0.000066292 0.000000098 9 1 0.000096659 0.000022231 -0.000000126 10 1 -0.000098977 -0.000009182 0.000000060 11 6 -0.000067861 0.002783237 0.000017947 12 8 -0.000602842 -0.001675150 -0.000006758 13 8 0.000770248 -0.001768219 -0.000005566 14 1 -0.000074734 0.000529102 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783237 RMS 0.000639726 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5778959358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 407.5778959252 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) = -436.856581214 A.U. after 8 cycles Convg = 0.8945D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 68.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20592 -19.14694 -14.34202 -10.33227 -10.23906 Alpha occ. eigenvalues -- -10.23667 -10.22520 -10.22073 -10.21314 -1.11376 Alpha occ. eigenvalues -- -1.02249 -0.95354 -0.82555 -0.78275 -0.68273 Alpha occ. eigenvalues -- -0.64477 -0.61121 -0.54162 -0.51002 -0.49063 Alpha occ. eigenvalues -- -0.47934 -0.45820 -0.45440 -0.42217 -0.40830 Alpha occ. eigenvalues -- -0.40416 -0.38073 -0.32854 -0.30036 -0.28929 Alpha occ. eigenvalues -- -0.27526 -0.26352 Alpha virt. eigenvalues -- -0.06147 -0.03137 0.04342 0.06787 0.09849 Alpha virt. eigenvalues -- 0.14838 0.15502 0.15620 0.17536 0.22389 Alpha virt. eigenvalues -- 0.23464 0.27603 0.28508 0.29148 0.36333 Alpha virt. eigenvalues -- 0.38685 0.42950 0.45530 0.49038 0.53591 Alpha virt. eigenvalues -- 0.54597 0.56654 0.56885 0.58146 0.58609 Alpha virt. eigenvalues -- 0.61188 0.62216 0.62727 0.64323 0.65671 Alpha virt. eigenvalues -- 0.68342 0.72679 0.73801 0.78445 0.80088 Alpha virt. eigenvalues -- 0.81490 0.82933 0.85433 0.85621 0.86580 Alpha virt. eigenvalues -- 0.88990 0.90490 0.91821 0.97679 0.97976 Alpha virt. eigenvalues -- 1.01707 1.03358 1.04619 1.09392 1.12026 Alpha virt. eigenvalues -- 1.17599 1.23121 1.24053 1.28339 1.29986 Alpha virt. eigenvalues -- 1.33078 1.37696 1.38973 1.40920 1.46751 Alpha virt. eigenvalues -- 1.46818 1.49073 1.50672 1.51653 1.66165 Alpha virt. eigenvalues -- 1.67938 1.70143 1.76486 1.76881 1.79002 Alpha virt. eigenvalues -- 1.79699 1.85021 1.87412 1.88069 1.92179 Alpha virt. eigenvalues -- 1.92648 1.99861 2.05983 2.10314 2.11988 Alpha virt. eigenvalues -- 2.15467 2.16187 2.19959 2.25928 2.28792 Alpha virt. eigenvalues -- 2.28992 2.34367 2.36843 2.46753 2.47613 Alpha virt. eigenvalues -- 2.52951 2.59805 2.61556 2.64073 2.69427 Alpha virt. eigenvalues -- 2.70492 2.74051 2.75698 2.80394 2.91245 Alpha virt. eigenvalues -- 2.97315 3.06313 3.15728 3.39031 3.84312 Alpha virt. eigenvalues -- 4.05115 4.05760 4.10768 4.18440 4.27453 Alpha virt. eigenvalues -- 4.34128 4.44823 4.64893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056902 0.456662 -0.010891 -0.034177 -0.011555 0.487973 2 C 0.456662 4.920084 0.419962 -0.072447 -0.041591 -0.066284 3 N -0.010891 0.419962 6.703022 0.464419 -0.024397 -0.051361 4 C -0.034177 -0.072447 0.464419 4.776771 0.495377 -0.034140 5 C -0.011555 -0.041591 -0.024397 0.495377 4.980196 0.498345 6 C 0.487973 -0.066284 -0.051361 -0.034140 0.498345 4.996838 7 H 0.000632 0.005063 -0.052498 0.378837 -0.063334 0.003320 8 H 0.004264 0.000378 0.004571 -0.034907 0.352966 -0.039775 9 H -0.037498 0.005196 -0.000342 0.004274 -0.046120 0.363547 10 H -0.062861 0.375771 -0.048626 0.004847 0.000147 0.004270 11 C 0.274360 -0.032288 0.006715 0.000304 0.006009 -0.042876 12 O -0.090077 0.002284 0.000367 -0.000005 -0.000072 0.004072 13 O -0.093254 0.003676 -0.000028 -0.000005 0.000229 0.002000 14 H 0.011325 -0.000216 0.000002 0.000001 0.000015 -0.000562 7 8 9 10 11 12 1 C 0.000632 0.004264 -0.037498 -0.062861 0.274360 -0.090077 2 C 0.005063 0.000378 0.005196 0.375771 -0.032288 0.002284 3 N -0.052498 0.004571 -0.000342 -0.048626 0.006715 0.000367 4 C 0.378837 -0.034907 0.004274 0.004847 0.000304 -0.000005 5 C -0.063334 0.352966 -0.046120 0.000147 0.006009 -0.000072 6 C 0.003320 -0.039775 0.363547 0.004270 -0.042876 0.004072 7 H 0.577458 -0.001815 -0.000159 -0.000161 0.000019 0.000000 8 H -0.001815 0.572077 -0.005314 0.000025 -0.000063 0.000000 9 H -0.000159 -0.005314 0.545039 -0.000158 -0.010733 0.000094 10 H -0.000161 0.000025 -0.000158 0.540139 -0.004190 0.011241 11 C 0.000019 -0.000063 -0.010733 -0.004190 4.417740 0.572361 12 O 0.000000 0.000000 0.000094 0.011241 0.572361 8.047983 13 O 0.000000 -0.000004 0.008465 0.000216 0.281750 -0.093286 14 H 0.000000 0.000000 -0.000301 -0.000015 -0.008826 0.010637 13 14 1 C -0.093254 0.011325 2 C 0.003676 -0.000216 3 N -0.000028 0.000002 4 C -0.000005 0.000001 5 C 0.000229 0.000015 6 C 0.002000 -0.000562 7 H 0.000000 0.000000 8 H -0.000004 0.000000 9 H 0.008465 -0.000301 10 H 0.000216 -0.000015 11 C 0.281750 -0.008826 12 O -0.093286 0.010637 13 O 8.252916 0.220717 14 H 0.220717 0.351854 Mulliken atomic charges: 1 1 C 0.048196 2 C 0.023752 3 N -0.410915 4 C 0.050850 5 C -0.146215 6 C -0.125367 7 H 0.152640 8 H 0.147598 9 H 0.174011 10 H 0.179356 11 C 0.539717 12 O -0.465600 13 O -0.583392 14 H 0.415369 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048196 2 C 0.203108 3 N -0.410915 4 C 0.203490 5 C 0.001383 6 C 0.048644 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.539717 12 O -0.465600 13 O -0.168023 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.271676 2 C 0.224176 3 N -0.431379 4 C 0.257014 5 C -0.135567 6 C 0.113269 7 H 0.008070 8 H 0.030408 9 H 0.065348 10 H 0.051936 11 C 1.249212 12 O -0.747957 13 O -0.713648 14 H 0.300794 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.271676 2 C 0.276112 3 N -0.431379 4 C 0.265085 5 C -0.105159 6 C 0.178617 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 1.249212 12 O -0.747957 13 O -0.412854 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1146.6387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0725 Y= 3.2387 Z= -0.1315 Tot= 3.2421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9439 YY= -52.2594 ZZ= -51.2991 XY= 0.0254 XZ= -0.0401 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5569 YY= -2.7586 ZZ= -1.7983 XY= 0.0254 XZ= -0.0401 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5557 YYY= 9.5666 ZZZ= -0.1522 XYY= -3.3026 XXY= 30.1433 XXZ= -0.4611 XZZ= -8.8963 YZZ= -1.3619 YYZ= -0.1928 XYZ= -0.0079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.0802 YYYY= -359.1437 ZZZZ= -47.1201 XXXY= -38.0053 XXXZ= -0.2660 YYYX= 15.1508 YYYZ= 0.0015 ZZZX= -0.0561 ZZZY= 0.0008 XXYY= -255.2823 XXZZ= -181.4326 YYZZ= -72.4988 XXYZ= 0.0127 YYXZ= -0.0836 ZZXY= -1.8315 N-N= 4.075778959252D+02 E-N=-1.834142057907D+03 KE= 4.328799249494D+02 Exact polarizability: 100.720 3.412 76.980 0.001 0.003 27.362 Approx polarizability: 155.916 6.702 142.212 0.000 0.023 41.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037041 -0.000034057 -0.000072843 2 6 -0.000119808 0.000023081 -0.000083222 3 7 0.000029793 -0.000039977 0.000543856 4 6 0.000038623 0.000086490 -0.000078252 5 6 -0.000007080 -0.000010922 0.000174414 6 6 0.000062519 0.000015422 0.000116427 7 1 0.000000431 -0.000007336 -0.000164043 8 1 0.000003857 -0.000005939 -0.000217660 9 1 -0.000000277 -0.000007003 -0.000208250 10 1 0.000012502 -0.000004937 -0.000167962 11 6 0.000013008 0.000003762 -0.000572006 12 8 -0.000011624 -0.000030057 0.000674184 13 8 -0.000028520 0.000016128 0.000711638 14 1 0.000043617 -0.000004655 -0.000656281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711638 RMS 0.000231998 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.5778959358 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 407.5778959463 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) = -436.856581145 A.U. after 8 cycles Convg = 0.9017D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 145 NOA= 32 NOB= 32 NVA= 113 NVB= 113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 68.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20592 -19.14694 -14.34202 -10.33227 -10.23906 Alpha occ. eigenvalues -- -10.23667 -10.22520 -10.22073 -10.21314 -1.11376 Alpha occ. eigenvalues -- -1.02249 -0.95354 -0.82555 -0.78275 -0.68273 Alpha occ. eigenvalues -- -0.64477 -0.61121 -0.54162 -0.51002 -0.49063 Alpha occ. eigenvalues -- -0.47934 -0.45820 -0.45440 -0.42217 -0.40830 Alpha occ. eigenvalues -- -0.40416 -0.38073 -0.32854 -0.30036 -0.28929 Alpha occ. eigenvalues -- -0.27526 -0.26352 Alpha virt. eigenvalues -- -0.06147 -0.03137 0.04342 0.06787 0.09849 Alpha virt. eigenvalues -- 0.14838 0.15502 0.15620 0.17536 0.22389 Alpha virt. eigenvalues -- 0.23464 0.27603 0.28508 0.29148 0.36333 Alpha virt. eigenvalues -- 0.38685 0.42950 0.45530 0.49038 0.53591 Alpha virt. eigenvalues -- 0.54597 0.56654 0.56885 0.58146 0.58609 Alpha virt. eigenvalues -- 0.61188 0.62216 0.62727 0.64323 0.65671 Alpha virt. eigenvalues -- 0.68342 0.72679 0.73801 0.78445 0.80088 Alpha virt. eigenvalues -- 0.81490 0.82933 0.85433 0.85621 0.86580 Alpha virt. eigenvalues -- 0.88990 0.90490 0.91821 0.97679 0.97976 Alpha virt. eigenvalues -- 1.01707 1.03358 1.04619 1.09392 1.12026 Alpha virt. eigenvalues -- 1.17599 1.23121 1.24053 1.28339 1.29986 Alpha virt. eigenvalues -- 1.33078 1.37696 1.38973 1.40920 1.46751 Alpha virt. eigenvalues -- 1.46818 1.49073 1.50672 1.51653 1.66165 Alpha virt. eigenvalues -- 1.67938 1.70143 1.76486 1.76881 1.79002 Alpha virt. eigenvalues -- 1.79699 1.85021 1.87412 1.88069 1.92179 Alpha virt. eigenvalues -- 1.92648 1.99861 2.05983 2.10314 2.11988 Alpha virt. eigenvalues -- 2.15467 2.16187 2.19959 2.25928 2.28792 Alpha virt. eigenvalues -- 2.28992 2.34367 2.36843 2.46753 2.47613 Alpha virt. eigenvalues -- 2.52951 2.59805 2.61556 2.64073 2.69427 Alpha virt. eigenvalues -- 2.70492 2.74051 2.75698 2.80394 2.91245 Alpha virt. eigenvalues -- 2.97315 3.06313 3.15728 3.39031 3.84312 Alpha virt. eigenvalues -- 4.05115 4.05760 4.10768 4.18440 4.27453 Alpha virt. eigenvalues -- 4.34128 4.44823 4.64893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056903 0.456662 -0.010891 -0.034177 -0.011555 0.487972 2 C 0.456662 4.920085 0.419962 -0.072447 -0.041591 -0.066285 3 N -0.010891 0.419962 6.703022 0.464419 -0.024397 -0.051361 4 C -0.034177 -0.072447 0.464419 4.776771 0.495377 -0.034140 5 C -0.011555 -0.041591 -0.024397 0.495377 4.980196 0.498345 6 C 0.487972 -0.066285 -0.051361 -0.034140 0.498345 4.996839 7 H 0.000632 0.005063 -0.052498 0.378837 -0.063334 0.003320 8 H 0.004264 0.000378 0.004571 -0.034907 0.352966 -0.039775 9 H -0.037498 0.005196 -0.000342 0.004274 -0.046120 0.363547 10 H -0.062861 0.375771 -0.048626 0.004847 0.000147 0.004270 11 C 0.274358 -0.032288 0.006715 0.000304 0.006009 -0.042875 12 O -0.090077 0.002284 0.000367 -0.000005 -0.000072 0.004072 13 O -0.093254 0.003676 -0.000028 -0.000005 0.000229 0.002000 14 H 0.011325 -0.000216 0.000002 0.000001 0.000015 -0.000562 7 8 9 10 11 12 1 C 0.000632 0.004264 -0.037498 -0.062861 0.274358 -0.090077 2 C 0.005063 0.000378 0.005196 0.375771 -0.032288 0.002284 3 N -0.052498 0.004571 -0.000342 -0.048626 0.006715 0.000367 4 C 0.378837 -0.034907 0.004274 0.004847 0.000304 -0.000005 5 C -0.063334 0.352966 -0.046120 0.000147 0.006009 -0.000072 6 C 0.003320 -0.039775 0.363547 0.004270 -0.042875 0.004072 7 H 0.577457 -0.001815 -0.000159 -0.000161 0.000019 0.000000 8 H -0.001815 0.572077 -0.005314 0.000025 -0.000063 0.000000 9 H -0.000159 -0.005314 0.545039 -0.000158 -0.010733 0.000094 10 H -0.000161 0.000025 -0.000158 0.540139 -0.004190 0.011241 11 C 0.000019 -0.000063 -0.010733 -0.004190 4.417745 0.572361 12 O 0.000000 0.000000 0.000094 0.011241 0.572361 8.047983 13 O 0.000000 -0.000004 0.008465 0.000216 0.281749 -0.093286 14 H 0.000000 0.000000 -0.000301 -0.000015 -0.008826 0.010637 13 14 1 C -0.093254 0.011325 2 C 0.003676 -0.000216 3 N -0.000028 0.000002 4 C -0.000005 0.000001 5 C 0.000229 0.000015 6 C 0.002000 -0.000562 7 H 0.000000 0.000000 8 H -0.000004 0.000000 9 H 0.008465 -0.000301 10 H 0.000216 -0.000015 11 C 0.281749 -0.008826 12 O -0.093286 0.010637 13 O 8.252915 0.220717 14 H 0.220717 0.351854 Mulliken atomic charges: 1 1 C 0.048197 2 C 0.023752 3 N -0.410915 4 C 0.050850 5 C -0.146215 6 C -0.125367 7 H 0.152640 8 H 0.147598 9 H 0.174011 10 H 0.179356 11 C 0.539714 12 O -0.465599 13 O -0.583391 14 H 0.415370 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048197 2 C 0.203108 3 N -0.410915 4 C 0.203490 5 C 0.001383 6 C 0.048643 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.539714 12 O -0.465599 13 O -0.168022 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.271676 2 C 0.224176 3 N -0.431379 4 C 0.257014 5 C -0.135567 6 C 0.113269 7 H 0.008070 8 H 0.030408 9 H 0.065348 10 H 0.051936 11 C 1.249211 12 O -0.747956 13 O -0.713648 14 H 0.300795 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.271676 2 C 0.276112 3 N -0.431379 4 C 0.265085 5 C -0.105159 6 C 0.178616 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 1.249211 12 O -0.747956 13 O -0.412853 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1146.6386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0725 Y= 3.2387 Z= 0.1314 Tot= 3.2421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9439 YY= -52.2594 ZZ= -51.2991 XY= 0.0254 XZ= 0.0399 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5569 YY= -2.7586 ZZ= -1.7983 XY= 0.0254 XZ= 0.0399 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5558 YYY= 9.5665 ZZZ= 0.1527 XYY= -3.3026 XXY= 30.1433 XXZ= 0.4632 XZZ= -8.8963 YZZ= -1.3619 YYZ= 0.1927 XYZ= 0.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.0797 YYYY= -359.1437 ZZZZ= -47.1202 XXXY= -38.0054 XXXZ= 0.2581 YYYX= 15.1508 YYYZ= -0.0014 ZZZX= 0.0552 ZZZY= -0.0003 XXYY= -255.2823 XXZZ= -181.4326 YYZZ= -72.4988 XXYZ= -0.0102 YYXZ= 0.0819 ZZXY= -1.8315 N-N= 4.075778959463D+02 E-N=-1.834142059527D+03 KE= 4.328799253404D+02 Exact polarizability: 100.720 3.412 76.980 -0.001 -0.003 27.362 Approx polarizability: 155.916 6.702 142.212 0.001 -0.024 41.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037041 -0.000034060 0.000062347 2 6 -0.000119792 0.000023077 0.000081961 3 7 0.000029789 -0.000039968 -0.000543162 4 6 0.000038642 0.000086471 0.000078317 5 6 -0.000007097 -0.000010917 -0.000173498 6 6 0.000062538 0.000015414 -0.000117303 7 1 0.000000420 -0.000007335 0.000163751 8 1 0.000003856 -0.000005937 0.000217858 9 1 -0.000000284 -0.000006995 0.000207992 10 1 0.000012501 -0.000004938 0.000168082 11 6 0.000012967 0.000003969 0.000607743 12 8 -0.000011657 -0.000030175 -0.000687760 13 8 -0.000028463 0.000016043 -0.000722572 14 1 0.000043621 -0.000004649 0.000656242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722572 RMS 0.000235750 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.0671365195D-05 Isotropic polarizability= 68.36 Bohr**3. 1 2 3 1 0.100729D+03 2 0.341230D+01 0.769815D+02 3 0.902297D-04 -0.200524D-03 0.273620D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.3780772467D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 2.9659358905D-03 Max difference in off-diagonal hyperpolarizabilities= 5.6974504442D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.231386D+03 K= 2 block: 1 2 1 0.504935D+02 2 0.482902D+02 0.326020D+02 K= 3 block: 1 2 3 1 -0.839275D-03 2 -0.136224D-03 -0.187865D-02 3 0.718707D+00 0.143331D+01 -0.180691D-02 Full mass-weighted force constant matrix: Low frequencies --- -3.8355 -0.0009 0.0011 0.0016 8.9343 14.7151 Low frequencies --- 68.1542 162.1367 210.7842 Diagonal vibrational polarizability: 11.9784709 6.8657464 11.3515488 Diagonal vibrational hyperpolarizability: 78.1437706 9.8691292 0.0038659 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 -- 68.1530 162.1366 210.7836 Red. masses -- 7.9336 4.3512 6.0087 Frc consts -- 0.0217 0.0674 0.1573 IR Inten -- 0.0171 0.0234 0.1887 Raman Activ -- 0.6673 2.7263 0.1201 Depolar (P) -- 0.7500 0.7500 0.7492 Depolar (U) -- 0.8571 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.28 0.00 0.23 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.23 -0.14 0.14 0.00 3 7 0.00 0.00 0.22 0.00 0.00 -0.04 -0.15 -0.06 0.00 4 6 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 -0.14 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 -0.06 0.15 -0.06 0.00 6 6 0.00 0.00 -0.21 0.00 0.00 0.22 0.14 0.15 0.00 7 1 0.00 0.00 0.04 0.00 0.00 -0.58 -0.01 -0.28 0.00 8 1 0.00 0.00 -0.38 0.00 0.00 -0.18 0.29 -0.14 0.00 9 1 0.00 0.00 -0.37 0.00 0.00 0.30 0.27 0.23 0.00 10 1 0.00 0.00 0.33 0.00 0.00 0.34 -0.28 0.22 0.00 11 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.02 0.06 0.00 12 8 0.00 0.00 -0.39 0.00 0.00 -0.16 0.28 -0.10 0.00 13 8 0.00 0.00 0.41 0.00 0.00 -0.11 -0.28 -0.10 0.00 14 1 0.00 0.00 0.33 0.00 0.00 -0.37 -0.23 -0.35 0.00 4 5 6 A A A Frequencies -- 385.2152 394.4912 428.1866 Red. masses -- 8.1675 2.8375 3.8090 Frc consts -- 0.7141 0.2602 0.4115 IR Inten -- 6.3053 2.3826 0.1558 Raman Activ -- 3.5785 0.1196 1.7096 Depolar (P) -- 0.3353 0.7500 0.7500 Depolar (U) -- 0.5022 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 -0.17 0.00 0.00 -0.24 2 6 0.18 0.03 0.00 0.00 0.00 0.19 0.00 0.00 -0.07 3 7 0.21 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.27 4 6 0.29 0.01 0.00 0.00 0.00 -0.13 0.00 0.00 -0.15 5 6 0.21 -0.05 0.00 0.00 0.00 0.24 0.00 0.00 -0.09 6 6 0.17 -0.10 0.00 0.00 0.00 -0.10 0.00 0.00 0.24 7 1 0.29 -0.01 0.00 0.00 0.00 -0.39 0.00 0.00 -0.31 8 1 0.12 0.01 0.00 0.00 0.00 0.51 0.00 0.00 -0.09 9 1 0.26 -0.04 0.00 0.00 0.00 -0.19 0.00 0.00 0.68 10 1 0.29 -0.04 0.00 0.00 0.00 0.58 0.00 0.00 -0.04 11 6 -0.20 0.03 0.00 0.00 0.00 -0.10 0.00 0.00 -0.14 12 8 -0.33 0.10 0.00 0.00 0.00 0.03 0.00 0.00 0.05 13 8 -0.38 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.01 14 1 -0.33 -0.30 0.00 0.00 0.00 0.23 0.00 0.00 0.44 7 8 9 A A A Frequencies -- 496.9012 618.6319 627.9372 Red. masses -- 7.6670 1.2584 6.9124 Frc consts -- 1.1154 0.2837 1.6059 IR Inten -- 6.3124 95.1073 7.0911 Raman Activ -- 1.3769 7.2424 2.1060 Depolar (P) -- 0.5635 0.7500 0.7497 Depolar (U) -- 0.7208 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.17 0.00 0.00 0.00 0.08 0.13 0.15 0.00 2 6 -0.10 0.23 0.00 0.00 0.00 0.03 0.19 0.11 0.00 3 7 -0.11 0.08 0.00 0.00 0.00 -0.05 0.22 -0.31 0.00 4 6 0.05 -0.04 0.00 0.00 0.00 0.04 -0.11 -0.12 0.00 5 6 0.16 0.04 0.00 0.00 0.00 -0.03 -0.21 -0.10 0.00 6 6 0.13 0.19 0.00 0.00 0.00 0.02 -0.18 0.31 0.00 7 1 0.04 -0.19 0.00 0.00 0.00 0.07 -0.09 0.22 0.00 8 1 0.26 -0.02 0.00 0.00 0.00 -0.11 0.04 -0.26 0.00 9 1 0.29 0.28 0.00 0.00 0.00 -0.08 -0.15 0.33 0.00 10 1 -0.19 0.28 0.00 0.00 0.00 -0.02 -0.06 0.24 0.00 11 6 -0.08 -0.27 0.00 0.00 0.00 -0.07 0.11 -0.01 0.00 12 8 -0.32 -0.16 0.00 0.00 0.00 -0.01 -0.12 0.13 0.00 13 8 0.28 -0.18 0.00 0.00 0.00 -0.06 -0.02 -0.12 0.00 14 1 0.20 0.25 0.00 0.00 0.00 0.98 0.04 -0.43 0.00 10 11 12 A A A Frequencies -- 655.7640 720.8229 753.3554 Red. masses -- 4.8328 2.3366 2.8443 Frc consts -- 1.2245 0.7153 0.9511 IR Inten -- 44.7611 6.5820 77.5169 Raman Activ -- 4.7198 0.7630 0.9310 Depolar (P) -- 0.6134 0.7500 0.7500 Depolar (U) -- 0.7604 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.07 0.00 0.00 0.00 0.12 0.00 0.00 -0.07 2 6 -0.10 -0.18 0.00 0.00 0.00 -0.13 0.00 0.00 -0.04 3 7 -0.13 0.03 0.00 0.00 0.00 0.16 0.00 0.00 0.05 4 6 -0.15 0.06 0.00 0.00 0.00 -0.12 0.00 0.00 -0.06 5 6 0.10 0.20 0.00 0.00 0.00 0.17 0.00 0.00 -0.02 6 6 0.11 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.08 7 1 -0.15 -0.08 0.00 0.00 0.00 -0.59 0.00 0.00 0.27 8 1 0.15 0.16 0.00 0.00 0.00 -0.13 0.00 0.00 0.58 9 1 -0.08 -0.11 0.00 0.00 0.00 -0.48 0.00 0.00 0.44 10 1 -0.11 -0.17 0.00 0.00 0.00 -0.51 0.00 0.00 0.26 11 6 0.20 0.02 0.00 0.00 0.00 0.05 0.00 0.00 0.34 12 8 -0.10 0.20 0.00 0.00 0.00 -0.02 0.00 0.00 -0.10 13 8 -0.02 -0.20 0.00 0.00 0.00 -0.02 0.00 0.00 -0.10 14 1 0.08 -0.74 0.00 0.00 0.00 0.20 0.00 0.00 0.41 13 14 15 A A A Frequencies -- 793.7773 843.7560 967.4614 Red. masses -- 5.6576 1.9080 1.3535 Frc consts -- 2.1003 0.8003 0.7464 IR Inten -- 13.7920 1.5788 0.0228 Raman Activ -- 12.2734 0.9906 1.9597 Depolar (P) -- 0.1580 0.7500 0.7500 Depolar (U) -- 0.2728 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 -0.03 2 6 -0.04 0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.11 3 7 -0.09 0.21 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 4 6 0.20 -0.03 0.00 0.00 0.00 0.10 0.00 0.00 0.10 5 6 -0.13 -0.28 0.00 0.00 0.00 0.06 0.00 0.00 -0.05 6 6 -0.11 -0.18 0.00 0.00 0.00 0.10 0.00 0.00 -0.07 7 1 0.20 -0.06 0.00 0.00 0.00 -0.37 0.00 0.00 -0.59 8 1 -0.40 -0.12 0.00 0.00 0.00 -0.82 0.00 0.00 0.23 9 1 0.08 -0.07 0.00 0.00 0.00 -0.31 0.00 0.00 0.41 10 1 0.02 0.19 0.00 0.00 0.00 0.10 0.00 0.00 -0.63 11 6 0.16 0.06 0.00 0.00 0.00 0.16 0.00 0.00 0.01 12 8 0.03 0.18 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 13 8 0.07 -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 0.14 -0.57 0.00 0.00 0.00 0.05 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 995.9403 1007.4500 1040.1301 Red. masses -- 1.4101 1.4145 4.4147 Frc consts -- 0.8241 0.8459 2.8140 IR Inten -- 1.0341 0.0375 32.7273 Raman Activ -- 3.0611 0.5054 6.2962 Depolar (P) -- 0.7500 0.7500 0.1052 Depolar (U) -- 0.8571 0.8571 0.1904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 -0.02 -0.09 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.09 0.03 0.28 0.00 3 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 -0.22 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 -0.10 -0.14 0.04 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.11 0.03 0.17 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.07 0.11 -0.30 0.00 7 1 0.00 0.00 0.32 0.00 0.00 0.56 -0.14 0.11 0.00 8 1 0.00 0.00 0.35 0.00 0.00 -0.53 -0.30 0.37 0.00 9 1 0.00 0.00 -0.65 0.00 0.00 0.44 -0.01 -0.38 0.00 10 1 0.00 0.00 -0.56 0.00 0.00 -0.42 -0.30 0.46 0.00 11 6 0.00 0.00 0.04 0.00 0.00 0.00 -0.04 0.04 0.00 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.06 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 19 20 21 A A A Frequencies -- 1066.1482 1121.6383 1156.6400 Red. masses -- 3.3052 3.0600 1.5376 Frc consts -- 2.2135 2.2682 1.2120 IR Inten -- 3.6890 116.8215 29.5201 Raman Activ -- 25.0189 1.5032 0.9189 Depolar (P) -- 0.1135 0.6073 0.3621 Depolar (U) -- 0.2038 0.7557 0.5317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.00 0.20 -0.04 0.00 -0.07 -0.02 0.00 2 6 -0.12 -0.08 0.00 0.05 0.14 0.00 0.07 0.05 0.00 3 7 0.01 -0.14 0.00 -0.09 0.04 0.00 -0.01 0.02 0.00 4 6 0.30 -0.04 0.00 0.03 -0.08 0.00 -0.03 -0.04 0.00 5 6 0.04 0.18 0.00 0.00 0.02 0.00 0.10 0.03 0.00 6 6 -0.14 0.08 0.00 -0.05 -0.04 0.00 -0.10 0.00 0.00 7 1 0.30 -0.34 0.00 0.02 -0.38 0.00 -0.03 -0.18 0.00 8 1 -0.38 0.47 0.00 -0.06 0.06 0.00 0.63 -0.29 0.00 9 1 -0.39 -0.05 0.00 -0.61 -0.38 0.00 -0.54 -0.25 0.00 10 1 -0.26 -0.01 0.00 -0.16 0.26 0.00 0.24 -0.04 0.00 11 6 -0.01 0.03 0.00 0.14 -0.14 0.00 -0.05 0.04 0.00 12 8 0.02 0.02 0.00 -0.06 -0.07 0.00 0.03 0.04 0.00 13 8 0.03 -0.04 0.00 -0.08 0.18 0.00 0.02 -0.06 0.00 14 1 0.02 0.00 0.00 0.00 -0.26 0.00 -0.01 0.13 0.00 22 23 24 A A A Frequencies -- 1219.4773 1237.2703 1315.0077 Red. masses -- 1.7783 1.4101 7.6474 Frc consts -- 1.5581 1.2718 7.7915 IR Inten -- 199.5179 1.1035 5.4137 Raman Activ -- 20.4478 11.5257 4.2122 Depolar (P) -- 0.2081 0.6327 0.6064 Depolar (U) -- 0.3445 0.7751 0.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.04 0.00 -0.01 0.02 0.00 0.01 0.32 0.00 2 6 -0.01 -0.02 0.00 -0.10 -0.03 0.00 0.32 -0.12 0.00 3 7 -0.03 0.03 0.00 0.02 -0.04 0.00 -0.32 -0.18 0.00 4 6 0.02 0.01 0.00 0.06 0.11 0.00 0.01 0.31 0.00 5 6 -0.04 -0.05 0.00 0.03 -0.05 0.00 0.22 -0.13 0.00 6 6 0.02 -0.02 0.00 -0.02 -0.03 0.00 -0.20 -0.12 0.00 7 1 0.03 0.10 0.00 0.09 0.65 0.00 -0.03 -0.02 0.00 8 1 -0.16 0.01 0.00 0.40 -0.28 0.00 -0.37 0.23 0.00 9 1 -0.27 -0.20 0.00 -0.19 -0.13 0.00 0.15 0.08 0.00 10 1 -0.28 0.13 0.00 -0.44 0.15 0.00 0.41 -0.19 0.00 11 6 -0.06 0.03 0.00 0.03 -0.02 0.00 0.05 -0.03 0.00 12 8 0.01 0.04 0.00 -0.01 -0.02 0.00 -0.04 -0.02 0.00 13 8 -0.02 -0.11 0.00 0.00 0.04 0.00 0.00 0.01 0.00 14 1 -0.18 0.81 0.00 0.04 -0.19 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1370.4989 1393.5546 1472.3537 Red. masses -- 1.2908 2.4556 2.6170 Frc consts -- 1.4285 2.8096 3.3425 IR Inten -- 2.9655 110.8023 21.9870 Raman Activ -- 0.0796 11.1481 2.7278 Depolar (P) -- 0.7462 0.3039 0.5595 Depolar (U) -- 0.8546 0.4662 0.7175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 -0.11 -0.04 0.00 -0.10 0.21 0.00 2 6 -0.06 0.01 0.00 -0.05 0.05 0.00 -0.07 -0.11 0.00 3 7 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.18 0.05 0.00 4 6 0.00 -0.06 0.00 0.02 -0.01 0.00 -0.07 0.09 0.00 5 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.07 0.00 6 6 0.09 0.02 0.00 -0.01 0.00 0.00 0.05 -0.04 0.00 7 1 0.02 0.41 0.00 0.04 0.26 0.00 -0.12 -0.79 0.00 8 1 -0.26 0.12 0.00 0.13 -0.02 0.00 -0.04 -0.07 0.00 9 1 -0.44 -0.29 0.00 0.18 0.11 0.00 -0.29 -0.25 0.00 10 1 0.57 -0.32 0.00 0.32 -0.14 0.00 -0.21 -0.05 0.00 11 6 -0.01 0.01 0.00 0.23 -0.18 0.00 0.09 -0.06 0.00 12 8 -0.01 -0.02 0.00 0.00 0.08 0.00 -0.02 0.00 0.00 13 8 0.01 0.01 0.00 -0.09 0.00 0.00 -0.01 0.01 0.00 14 1 0.03 -0.12 0.00 -0.20 0.76 0.00 -0.02 0.10 0.00 28 29 30 A A A Frequencies -- 1522.8452 1627.7518 1650.0905 Red. masses -- 2.2448 5.2664 5.5973 Frc consts -- 3.0672 8.2213 8.9793 IR Inten -- 3.2064 16.4830 59.8131 Raman Activ -- 1.0182 7.5491 56.8505 Depolar (P) -- 0.4033 0.4080 0.5043 Depolar (U) -- 0.5747 0.5796 0.6705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.06 0.00 0.00 -0.30 0.00 0.24 0.01 0.00 2 6 0.09 -0.05 0.00 -0.10 0.16 0.00 -0.29 0.10 0.00 3 7 0.03 0.09 0.00 -0.02 -0.14 0.00 0.19 0.03 0.00 4 6 -0.10 -0.09 0.00 -0.01 0.35 0.00 -0.11 -0.01 0.00 5 6 0.19 -0.08 0.00 0.07 -0.22 0.00 0.28 -0.06 0.00 6 6 -0.02 0.09 0.00 0.12 0.21 0.00 -0.34 -0.11 0.00 7 1 -0.09 0.38 0.00 -0.09 -0.56 0.00 -0.11 0.02 0.00 8 1 -0.51 0.35 0.00 -0.32 -0.01 0.00 -0.17 0.23 0.00 9 1 -0.26 -0.02 0.00 -0.36 -0.05 0.00 0.39 0.33 0.00 10 1 -0.48 0.24 0.00 0.25 -0.02 0.00 0.41 -0.25 0.00 11 6 0.03 -0.03 0.00 -0.05 -0.02 0.00 -0.04 0.01 0.00 12 8 0.01 0.02 0.00 0.03 0.03 0.00 0.00 -0.01 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.05 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 1827.2790 3178.0561 3207.1605 Red. masses -- 9.9495 1.0892 1.0911 Frc consts -- 19.5731 6.4818 6.6121 IR Inten -- 300.0644 18.7167 6.5829 Raman Activ -- 48.2556 116.1528 34.4248 Depolar (P) -- 0.2396 0.4220 0.2911 Depolar (U) -- 0.3866 0.5935 0.4510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.04 -0.08 0.00 3 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.01 -0.01 0.00 0.96 -0.05 0.00 0.02 0.00 0.00 8 1 -0.03 0.02 0.00 -0.13 -0.20 0.00 0.13 0.21 0.00 9 1 -0.02 0.03 0.00 -0.02 0.03 0.00 0.03 -0.06 0.00 10 1 0.07 0.02 0.00 0.02 0.04 0.00 0.44 0.85 0.00 11 6 0.42 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.24 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3211.9218 3233.0105 3697.2154 Red. masses -- 1.0921 1.0946 1.0642 Frc consts -- 6.6381 6.7407 8.5708 IR Inten -- 10.6077 3.4658 74.7207 Raman Activ -- 153.3278 100.1061 155.9557 Depolar (P) -- 0.3093 0.1614 0.3122 Depolar (U) -- 0.4724 0.2779 0.4759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 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 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.07 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 7 1 0.24 -0.02 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 8 1 0.46 0.74 0.00 0.18 0.29 0.00 0.00 0.00 0.00 9 1 0.17 -0.29 0.00 -0.48 0.81 0.00 0.00 0.00 0.00 10 1 -0.12 -0.22 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 -0.16 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 123.03203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 457.621741458.024011915.64576 X 0.99998 0.00594 0.00000 Y -0.00594 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18927 0.05940 0.04521 Rotational constants (GHZ): 3.94374 1.23780 0.94211 Zero-point vibrational energy 273220.0 (Joules/Mol) 65.30114 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.06 233.28 303.27 554.24 567.58 (Kelvin) 616.06 714.93 890.07 903.46 943.50 1037.10 1083.91 1142.07 1213.98 1391.96 1432.93 1449.49 1496.51 1533.95 1613.79 1664.15 1754.55 1780.15 1892.00 1971.84 2005.01 2118.39 2191.03 2341.97 2374.11 2629.04 4572.51 4614.38 4621.23 4651.58 5319.46 Zero-point correction= 0.104064 (Hartree/Particle) Thermal correction to Energy= 0.111071 Thermal correction to Enthalpy= 0.112015 Thermal correction to Gibbs Free Energy= 0.072054 Sum of electronic and zero-point Energies= -436.752468 Sum of electronic and thermal Energies= -436.745461 Sum of electronic and thermal Enthalpies= -436.744517 Sum of electronic and thermal Free Energies= -436.784478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.698 26.253 84.105 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.336 Rotational 0.889 2.981 28.637 Vibrational 67.921 20.291 15.132 Vibration 1 0.598 1.969 4.206 Vibration 2 0.622 1.889 2.525 Vibration 3 0.643 1.824 2.037 Vibration 4 0.754 1.502 1.019 Vibration 5 0.761 1.482 0.983 Vibration 6 0.790 1.409 0.865 Vibration 7 0.852 1.257 0.666 Vibration 8 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.720209D-33 -33.142541 -76.313522 Total V=0 0.529021D+15 14.723473 33.902050 Vib (Bot) 0.331770D-46 -46.479164 -107.022229 Vib (Bot) 1 0.302692D+01 0.481001 1.107546 Vib (Bot) 2 0.124606D+01 0.095539 0.219987 Vib (Bot) 3 0.941979D+00 -0.025959 -0.059772 Vib (Bot) 4 0.467644D+00 -0.330085 -0.760048 Vib (Bot) 5 0.453628D+00 -0.343301 -0.790479 Vib (Bot) 6 0.407497D+00 -0.389875 -0.897721 Vib (Bot) 7 0.331665D+00 -0.479301 -1.103631 Vib (Bot) 8 0.236735D+00 -0.625738 -1.440814 Vib (V=0) 0.243698D+02 1.386851 3.193343 Vib (V=0) 1 0.356794D+01 0.552417 1.271988 Vib (V=0) 2 0.184263D+01 0.265439 0.611196 Vib (V=0) 3 0.156645D+01 0.194918 0.448815 Vib (V=0) 4 0.118461D+01 0.073575 0.169414 Vib (V=0) 5 0.117511D+01 0.070080 0.161365 Vib (V=0) 6 0.114502D+01 0.058814 0.135424 Vib (V=0) 7 0.110000D+01 0.041393 0.095311 Vib (V=0) 8 0.105321D+01 0.022516 0.051844 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.536392D+08 7.729482 17.797791 Rotational 0.404706D+06 5.607140 12.910916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050229 -0.000005251 0.000008216 2 6 -0.000088013 -0.000000632 -0.000084538 3 7 0.000003542 0.000000345 0.000049643 4 6 0.000078913 0.000000039 -0.000052207 5 6 -0.000011756 0.000000457 0.000005126 6 6 0.000060954 -0.000000435 0.000021448 7 1 -0.000004236 -0.000000146 0.000005915 8 1 -0.000000652 0.000000099 0.000007374 9 1 -0.000004034 -0.000000130 0.000006563 10 1 0.000008571 0.000000060 0.000010510 11 6 0.000012800 0.000017871 0.000004890 12 8 -0.000024821 -0.000006791 0.000018526 13 8 -0.000015218 -0.000005467 -0.000028893 14 1 0.000034178 -0.000000019 0.000027429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088013 RMS 0.000030143 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000050( 1) -0.000005( 15) 0.000008( 29) 2 C -0.000088( 2) -0.000001( 16) -0.000085( 30) 3 N 0.000004( 3) 0.000000( 17) 0.000050( 31) 4 C 0.000079( 4) 0.000000( 18) -0.000052( 32) 5 C -0.000012( 5) 0.000000( 19) 0.000005( 33) 6 C 0.000061( 6) 0.000000( 20) 0.000021( 34) 7 H -0.000004( 7) 0.000000( 21) 0.000006( 35) 8 H -0.000001( 8) 0.000000( 22) 0.000007( 36) 9 H -0.000004( 9) 0.000000( 23) 0.000007( 37) 10 H 0.000009( 10) 0.000000( 24) 0.000011( 38) 11 C 0.000013( 11) 0.000018( 25) 0.000005( 39) 12 O -0.000025( 12) -0.000007( 26) 0.000019( 40) 13 O -0.000015( 13) -0.000005( 27) -0.000029( 41) 14 H 0.000034( 14) 0.000000( 28) 0.000027( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000088013 RMS 0.000030143 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 --- 0.00166 0.00435 0.00960 0.01436 0.02140 Eigenvalues --- 0.03292 0.04228 0.04941 0.05416 0.05633 Eigenvalues --- 0.06386 0.08069 0.08209 0.09373 0.11396 Eigenvalues --- 0.17896 0.17980 0.20157 0.20376 0.21439 Eigenvalues --- 0.27275 0.32288 0.34483 0.44757 0.54041 Eigenvalues --- 0.60554 0.74650 0.81086 0.83700 1.01757 Eigenvalues --- 1.03581 1.04241 1.11801 1.26861 1.29502 Eigenvalues --- 1.66937 Angle between quadratic step and forces= 59.21 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000005 -0.000025 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.34544 -0.00005 0.00000 -0.00007 -0.00008 -0.34552 Y1 -0.00005 -0.00001 0.00000 0.00004 0.00005 0.00000 Z1 -0.18958 0.00001 0.00000 -0.00009 -0.00012 -0.18970 X2 -0.35421 -0.00009 0.00000 -0.00016 -0.00016 -0.35438 Y2 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00012 Z2 2.46075 -0.00008 0.00000 -0.00020 -0.00023 2.46053 X3 1.74014 0.00000 0.00000 -0.00003 -0.00004 1.74010 Y3 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00007 Z3 3.86785 0.00005 0.00000 -0.00010 -0.00012 3.86773 X4 3.95556 0.00008 0.00000 0.00013 0.00012 3.95569 Y4 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 Z4 2.64010 -0.00005 0.00000 -0.00002 -0.00005 2.64005 X5 4.18103 -0.00001 0.00000 0.00012 0.00012 4.18114 Y5 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 Z5 0.01045 0.00001 0.00000 0.00003 0.00000 0.01045 X6 1.98608 0.00006 0.00000 0.00015 0.00014 1.98622 Y6 0.00013 0.00000 0.00000 0.00004 0.00004 0.00017 Z6 -1.43787 0.00002 0.00000 0.00009 0.00007 -1.43780 X7 5.63815 0.00000 0.00000 -0.00002 -0.00002 5.63813 Y7 0.00021 0.00000 0.00000 -0.00006 -0.00007 0.00015 Z7 3.82439 0.00001 0.00000 0.00017 0.00014 3.82452 X8 6.03333 0.00000 0.00000 0.00013 0.00012 6.03345 Y8 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 Z8 -0.87175 0.00001 0.00000 0.00007 0.00004 -0.87172 X9 2.06050 0.00000 0.00000 0.00014 0.00013 2.06063 Y9 0.00019 0.00000 0.00000 0.00007 0.00007 0.00026 Z9 -3.48633 0.00001 0.00000 0.00010 0.00008 -3.48625 X10 -2.15091 0.00001 0.00000 -0.00001 -0.00001 -2.15092 Y10 -0.00027 0.00000 0.00000 0.00000 0.00001 -0.00026 Z10 3.45685 0.00001 0.00000 0.00004 0.00002 3.45687 X11 -2.80671 0.00001 0.00000 -0.00005 -0.00006 -2.80677 Y11 -0.00018 0.00002 0.00000 0.00009 0.00010 -0.00008 Z11 -1.53830 0.00000 0.00000 -0.00001 -0.00003 -1.53833 X12 -4.86280 -0.00002 0.00000 -0.00004 -0.00005 -4.86285 Y12 -0.00026 -0.00001 0.00000 0.00001 0.00003 -0.00023 Z12 -0.52152 0.00002 0.00000 0.00008 0.00006 -0.52146 X13 -2.53844 -0.00002 0.00000 -0.00008 -0.00010 -2.53854 Y13 0.00011 -0.00001 0.00000 -0.00008 -0.00007 0.00004 Z13 -4.09060 -0.00003 0.00000 -0.00003 -0.00005 -4.09065 X14 -4.24991 0.00003 0.00000 -0.00010 -0.00012 -4.25003 Y14 0.00011 0.00000 0.00000 -0.00014 -0.00013 -0.00002 Z14 -4.77452 0.00003 0.00000 0.00023 0.00021 -4.77432 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-3.019674D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 02:05:19 2010.