Entering Gaussian System, Link 0=g03 Input=/work/kh03/bmimCl/bmim/bmim_a_molden.com Output=/work/kh03/bmimCl/bmim/bmim_a_molden.log Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.1545658.cx1/Gau-7847.inp -scrdir=/tmp/pbs.1545658.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 7883. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 21-May-2008 ****************************************** %chk=bmim_a_molden.chk %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2600MB ------------------------------------------------------- # b3lyp/6-31g(d,p) gfinput geom=cartesian iop(6/7=3) 6d ------------------------------------------------------- 1/18=10,29=1,38=1/1; 2/17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=101,8=2,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; -------------------- nbo of bmim_a cation -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 6 -0.78777 -1.05119 1.1392 6 -0.74297 -0.59954 2.4265 7 0.33814 0.25795 2.51853 6 0.93037 0.32045 1.31784 7 0.26704 -0.46714 0.46251 1 -1.47022 -1.73413 0.65816 1 -1.37643 -0.81682 3.27238 1 1.80431 0.90781 1.08052 6 0.76878 0.97017 3.73134 1 -0.03703 1.62055 4.07578 1 1.02374 0.24619 4.50719 1 1.64544 1.57294 3.4955 6 0.58086 -0.6425 -0.97654 1 1.61697 -0.32259 -1.11394 1 0.53691 -1.7158 -1.18107 6 -0.36896 0.14187 -1.8875 1 -1.40203 -0.17991 -1.70416 1 -0.31736 1.20796 -1.63172 6 -0.02145 -0.05785 -3.37114 1 1.01497 0.25882 -3.54782 1 -0.06493 -1.12769 -3.61402 6 -0.96029 0.71805 -4.30174 1 -0.68824 0.55678 -5.34853 1 -2.00037 0.39815 -4.17545 1 -0.91304 1.7952 -4.10788 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787770 -1.051190 1.139200 2 6 0 -0.742970 -0.599540 2.426500 3 7 0 0.338140 0.257950 2.518530 4 6 0 0.930370 0.320450 1.317840 5 7 0 0.267040 -0.467140 0.462510 6 1 0 -1.470220 -1.734130 0.658160 7 1 0 -1.376430 -0.816820 3.272380 8 1 0 1.804310 0.907810 1.080520 9 6 0 0.768780 0.970170 3.731340 10 1 0 -0.037030 1.620550 4.075780 11 1 0 1.023740 0.246190 4.507190 12 1 0 1.645440 1.572940 3.495500 13 6 0 0.580860 -0.642500 -0.976540 14 1 0 1.616970 -0.322590 -1.113940 15 1 0 0.536910 -1.715800 -1.181070 16 6 0 -0.368960 0.141870 -1.887500 17 1 0 -1.402030 -0.179910 -1.704160 18 1 0 -0.317360 1.207960 -1.631720 19 6 0 -0.021450 -0.057850 -3.371140 20 1 0 1.014970 0.258820 -3.547820 21 1 0 -0.064930 -1.127690 -3.614020 22 6 0 -0.960290 0.718050 -4.301740 23 1 0 -0.688240 0.556780 -5.348530 24 1 0 -2.000370 0.398150 -4.175450 25 1 0 -0.913040 1.795200 -4.107880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364967 0.000000 3 N 2.209994 1.382952 0.000000 4 C 2.205746 2.208071 1.340261 0.000000 5 N 1.382624 2.212444 2.181291 1.338616 0.000000 6 H 1.078677 2.223334 3.271013 3.227895 2.159077 7 H 2.225288 1.078886 2.159438 3.230315 3.273933 8 H 3.249616 3.251523 2.154030 1.079390 2.153050 9 C 3.637023 2.540076 1.470924 2.504642 3.605947 10 H 4.040459 2.854343 2.102964 3.198805 4.184092 11 H 4.038331 2.857585 2.103558 3.191580 4.176227 12 H 4.284708 3.401019 2.095877 2.611946 3.906525 13 C 2.552750 3.651719 3.617352 2.512690 1.483273 14 H 3.374948 4.263887 3.894518 2.607388 2.080481 15 H 2.753205 3.987316 4.197885 3.247411 2.081667 16 C 3.280199 4.393196 4.463918 3.463287 2.509569 17 H 3.036633 4.203903 4.588139 3.850056 2.750046 18 H 3.605973 4.462886 4.307757 3.323313 2.744683 19 C 4.681574 5.867423 5.909082 4.799542 3.866215 20 H 5.189813 6.286464 6.103991 4.866786 4.143569 21 H 4.808477 6.101357 6.300050 5.235549 4.143022 22 C 5.723967 6.859481 6.957995 5.942420 5.060543 23 H 6.684767 7.860736 7.939357 6.864127 5.977387 24 H 5.640611 6.794276 7.092084 6.226677 5.234553 25 H 5.970718 6.961453 6.916495 5.917050 5.234428 6 7 8 9 10 6 H 0.000000 7 H 2.772075 0.000000 8 H 4.228567 4.230332 0.000000 9 C 4.665918 2.829471 2.846587 0.000000 10 H 4.998804 2.894860 3.587494 1.091312 0.000000 11 H 4.995652 2.900959 3.576185 1.091373 1.788914 12 H 5.356729 3.859072 2.509933 1.089718 1.780364 13 C 2.840921 4.681313 2.851629 4.979975 5.570379 14 H 3.829298 5.333339 2.522823 5.086000 5.783140 15 H 2.722439 4.929731 3.688417 5.603568 6.252608 16 C 3.348512 5.344010 3.757514 5.792400 6.152835 17 H 2.828570 5.017196 4.383856 5.964877 6.205851 18 H 3.902375 5.410320 3.456562 5.477103 5.729256 19 C 4.598272 6.822636 4.907461 7.219869 7.633733 20 H 5.276200 7.306909 4.739808 7.317978 7.815388 21 H 4.538076 7.017063 5.447570 7.684426 8.166188 22 C 5.556422 7.739269 6.053738 8.220926 8.476424 23 H 6.476117 8.756739 6.904253 9.205316 9.506487 24 H 5.309563 7.572029 6.508499 8.397186 8.569233 25 H 5.956657 7.842552 5.923761 8.059936 8.232265 11 12 13 14 15 11 H 0.000000 12 H 1.780532 0.000000 13 C 5.572899 5.103004 0.000000 14 H 5.680892 4.984053 1.093044 0.000000 15 H 6.036780 5.823655 1.093498 1.764106 0.000000 16 C 6.545423 5.923045 1.532071 2.181292 2.184166 17 H 6.681825 6.276625 2.162238 3.079461 2.528254 18 H 6.356868 5.502198 2.158764 2.520379 3.079161 19 C 7.953172 7.251810 2.537460 2.801689 2.803029 20 H 8.055025 7.192549 2.759042 2.573755 3.119162 21 H 8.308237 7.795129 2.758397 3.118874 2.574360 22 C 9.041918 8.265447 3.909373 4.229334 4.231290 23 H 10.008125 9.203016 4.707779 4.900922 4.902381 24 H 9.195465 8.574120 4.240133 4.793481 4.457902 25 H 8.964931 8.025373 4.240213 4.455296 4.795382 16 17 18 19 20 16 C 0.000000 17 H 1.097447 0.000000 18 H 1.097558 1.762935 0.000000 19 C 1.536828 2.167884 2.171502 0.000000 20 H 2.164625 3.071393 2.519407 1.098026 0.000000 21 H 2.164506 2.516682 3.073840 1.097925 1.758686 22 C 2.551511 2.783682 2.789691 1.532794 2.163548 23 H 3.500403 3.785980 3.791604 2.175420 2.496450 24 H 2.821683 2.607573 3.155769 2.184256 3.083117 25 H 2.821278 3.149292 2.613628 2.184379 2.528113 21 22 23 24 25 21 H 0.000000 22 C 2.163651 0.000000 23 H 2.496894 1.093521 0.000000 24 H 2.527710 1.095469 1.767191 0.000000 25 H 3.083257 1.095475 1.767323 1.771610 0.000000 Stoichiometry C8H15N2(1+) Framework group C1[X(C8H15N2)] Deg. of freedom 69 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037901 1.394175 0.049019 2 6 0 2.321149 1.138539 -0.339647 3 7 0 2.540738 -0.213781 -0.151053 4 6 0 1.419028 -0.758841 0.339839 5 7 0 0.491245 0.196926 0.472589 6 1 0 0.479418 2.316902 0.063718 7 1 0 3.085744 1.795774 -0.723614 8 1 0 1.287094 -1.800079 0.591834 9 6 0 3.795807 -0.927579 -0.431962 10 1 0 4.041564 -0.826927 -1.490468 11 1 0 4.596862 -0.509688 0.180225 12 1 0 3.665659 -1.981786 -0.188665 13 6 0 -0.900140 -0.004843 0.945279 14 1 0 -0.913425 -0.952998 1.488943 15 1 0 -1.107888 0.791462 1.665332 16 6 0 -1.918069 -0.005851 -0.199737 17 1 0 -1.858807 0.945326 -0.743925 18 1 0 -1.658521 -0.797939 -0.913785 19 6 0 -3.349705 -0.216339 0.317904 20 1 0 -3.401953 -1.165523 0.867432 21 1 0 -3.595477 0.574016 1.039273 22 6 0 -4.385824 -0.220215 -0.811654 23 1 0 -5.392715 -0.372118 -0.413051 24 1 0 -4.384042 0.729728 -1.357232 25 1 0 -4.188279 -1.022435 -1.531019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9985450 0.5084399 0.4901428 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set in the form of general basis input: 1 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 9 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 13 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 16 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 19 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 22 0 S 6 1.00 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 SP 3 1.00 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1100000000D+01 0.1000000000D+01 **** There are 225 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 225 basis functions, 385 primitive gaussians, 225 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1380726769 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 225 RedAO= T NBF= 225 NBsUse= 225 1.00D-06 NBFU= 225 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 330228927. SCF Done: E(RB+HF-LYP) = -423.200702192 A.U. after 7 cycles Convg = 0.5061D-05 -V/T = 2.0101 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.59643 -14.59173 -10.45233 -10.40413 -10.40336 Alpha occ. eigenvalues -- -10.39495 -10.38994 -10.32433 -10.30084 -10.27440 Alpha occ. eigenvalues -- -1.23516 -1.11824 -0.96673 -0.94026 -0.90450 Alpha occ. eigenvalues -- -0.86073 -0.80850 -0.78617 -0.77009 -0.71461 Alpha occ. eigenvalues -- -0.70550 -0.65911 -0.64357 -0.63773 -0.62492 Alpha occ. eigenvalues -- -0.61698 -0.59968 -0.59572 -0.57052 -0.55094 Alpha occ. eigenvalues -- -0.54533 -0.51258 -0.48972 -0.48041 -0.45487 Alpha occ. eigenvalues -- -0.44632 -0.44328 -0.42728 Alpha virt. eigenvalues -- -0.17758 -0.14321 -0.07079 -0.05692 -0.04332 Alpha virt. eigenvalues -- -0.03648 -0.02119 -0.00795 -0.00576 0.00014 Alpha virt. eigenvalues -- 0.01545 0.01851 0.01995 0.02288 0.03570 Alpha virt. eigenvalues -- 0.06208 0.06692 0.07303 0.07984 0.08903 Alpha virt. eigenvalues -- 0.09304 0.10910 0.12949 0.14484 0.16031 Alpha virt. eigenvalues -- 0.16710 0.26273 0.29577 0.30112 0.30802 Alpha virt. eigenvalues -- 0.35004 0.36400 0.37160 0.37852 0.38849 Alpha virt. eigenvalues -- 0.40007 0.42935 0.43325 0.45002 0.45744 Alpha virt. eigenvalues -- 0.46826 0.49584 0.50113 0.52362 0.55006 Alpha virt. eigenvalues -- 0.57490 0.57877 0.59888 0.61831 0.62484 Alpha virt. eigenvalues -- 0.63983 0.64369 0.65749 0.66504 0.69332 Alpha virt. eigenvalues -- 0.70897 0.71736 0.73284 0.74054 0.75636 Alpha virt. eigenvalues -- 0.76348 0.77587 0.78609 0.79351 0.79629 Alpha virt. eigenvalues -- 0.80843 0.81139 0.82464 0.85396 0.87564 Alpha virt. eigenvalues -- 0.91362 0.96992 0.99092 1.02915 1.05360 Alpha virt. eigenvalues -- 1.07360 1.11885 1.12716 1.14316 1.16193 Alpha virt. eigenvalues -- 1.20237 1.22429 1.24918 1.31236 1.34420 Alpha virt. eigenvalues -- 1.37419 1.39518 1.43324 1.45100 1.53639 Alpha virt. eigenvalues -- 1.54803 1.55631 1.57031 1.58435 1.59261 Alpha virt. eigenvalues -- 1.66776 1.69110 1.70568 1.71319 1.72176 Alpha virt. eigenvalues -- 1.73767 1.74830 1.76711 1.78756 1.80047 Alpha virt. eigenvalues -- 1.83927 1.86011 1.86496 1.88186 1.89558 Alpha virt. eigenvalues -- 1.92229 1.93161 1.95157 1.96004 1.97407 Alpha virt. eigenvalues -- 1.97898 2.00323 2.01018 2.01096 2.03984 Alpha virt. eigenvalues -- 2.06264 2.09098 2.09659 2.13178 2.13576 Alpha virt. eigenvalues -- 2.16831 2.18868 2.19405 2.20724 2.22100 Alpha virt. eigenvalues -- 2.23348 2.27708 2.31352 2.34501 2.35174 Alpha virt. eigenvalues -- 2.36390 2.37362 2.40529 2.43559 2.44991 Alpha virt. eigenvalues -- 2.45985 2.47274 2.49743 2.51956 2.53211 Alpha virt. eigenvalues -- 2.55218 2.60274 2.61362 2.62816 2.64333 Alpha virt. eigenvalues -- 2.66228 2.68253 2.71052 2.71313 2.74732 Alpha virt. eigenvalues -- 2.77341 2.77984 2.79160 2.82056 2.84305 Alpha virt. eigenvalues -- 2.86123 3.02123 3.05982 3.07323 3.08283 Alpha virt. eigenvalues -- 3.11361 3.16549 3.20129 3.23619 3.24375 Alpha virt. eigenvalues -- 3.26547 3.31301 3.37706 3.40642 3.42410 Alpha virt. eigenvalues -- 3.45052 3.54193 3.84863 3.91345 4.00368 Alpha virt. eigenvalues -- 4.16543 4.27162 4.29317 4.38206 4.44682 Alpha virt. eigenvalues -- 4.49982 4.59176 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.59643 -14.59173 -10.45233 -10.40413 -10.40336 1 1 C 1S 0.00000 0.00003 -0.00010 0.53578 0.83577 2 2S 0.00005 0.00014 -0.00019 0.02624 0.04166 3 2PX -0.00004 -0.00014 -0.00015 -0.00047 0.00002 4 2PY 0.00004 -0.00030 -0.00009 -0.00055 -0.00089 5 2PZ 0.00001 0.00011 0.00008 0.00026 0.00015 6 3S -0.00080 0.00032 -0.00020 -0.00194 -0.01283 7 3PX -0.00028 0.00058 0.00087 0.00097 -0.00270 8 3PY 0.00046 -0.00043 -0.00137 -0.00034 0.00128 9 3PZ 0.00001 -0.00013 -0.00006 -0.00025 0.00070 10 4XX -0.00007 0.00007 -0.00004 -0.00524 -0.00750 11 4YY -0.00005 0.00017 0.00029 -0.00499 -0.00728 12 4ZZ -0.00001 -0.00001 -0.00005 -0.00531 -0.00802 13 4XY 0.00004 0.00001 -0.00003 0.00001 -0.00021 14 4XZ 0.00001 -0.00005 0.00000 -0.00004 -0.00019 15 4YZ 0.00000 -0.00005 -0.00007 -0.00008 -0.00011 16 2 C 1S 0.00003 0.00000 -0.00010 0.83555 -0.53612 17 2S 0.00014 0.00006 -0.00022 0.04122 -0.02692 18 2PX 0.00006 0.00005 0.00013 0.00019 0.00035 19 2PY -0.00034 0.00002 -0.00016 -0.00099 0.00047 20 2PZ 0.00005 -0.00002 -0.00001 0.00013 -0.00021 21 3S 0.00021 -0.00092 0.00043 -0.00714 0.01090 22 3PX -0.00057 0.00044 -0.00149 0.00032 -0.00304 23 3PY -0.00015 0.00035 -0.00116 0.00009 -0.00016 24 3PZ 0.00022 -0.00021 0.00075 -0.00014 0.00105 25 4XX 0.00007 -0.00008 0.00001 -0.00786 0.00457 26 4YY 0.00019 -0.00003 0.00025 -0.00764 0.00464 27 4ZZ -0.00001 -0.00001 -0.00003 -0.00815 0.00503 28 4XY 0.00000 -0.00002 0.00010 0.00010 -0.00011 29 4XZ -0.00004 0.00003 -0.00005 -0.00016 0.00025 30 4YZ -0.00005 0.00001 -0.00011 -0.00017 0.00015 31 3 N 1S 0.99264 0.00101 -0.00012 -0.00006 0.00013 32 2S 0.03485 -0.00002 0.00034 0.00031 0.00012 33 2PX -0.00021 0.00007 0.00003 -0.00006 -0.00004 34 2PY 0.00002 -0.00001 0.00013 -0.00001 0.00008 35 2PZ 0.00007 -0.00002 -0.00003 0.00002 -0.00001 36 3S 0.00406 0.00039 -0.00247 -0.00231 -0.00296 37 3PX 0.00041 -0.00017 0.00328 0.00245 0.00029 38 3PY -0.00033 0.00027 -0.00045 -0.00124 0.00057 39 3PZ -0.00008 0.00000 -0.00106 -0.00058 -0.00019 40 4XX -0.00846 -0.00010 -0.00048 -0.00012 0.00024 41 4YY -0.00848 -0.00001 -0.00015 -0.00045 0.00058 42 4ZZ -0.00838 -0.00007 0.00011 0.00014 0.00008 43 4XY 0.00006 -0.00001 -0.00014 0.00004 -0.00015 44 4XZ 0.00002 0.00002 0.00031 0.00012 -0.00005 45 4YZ 0.00000 -0.00001 0.00013 0.00013 -0.00007 46 4 C 1S 0.00005 0.00005 0.99274 0.00009 0.00002 47 2S 0.00025 0.00027 0.04889 -0.00038 -0.00008 48 2PX 0.00029 -0.00024 0.00014 0.00001 0.00001 49 2PY 0.00013 0.00024 0.00114 0.00006 0.00001 50 2PZ -0.00012 0.00004 -0.00028 -0.00001 0.00000 51 3S -0.00059 -0.00050 -0.00425 0.00449 0.00083 52 3PX -0.00019 0.00026 0.00047 0.00037 0.00095 53 3PY -0.00001 0.00000 0.00269 0.00499 0.00078 54 3PZ 0.00007 -0.00008 -0.00065 -0.00113 -0.00053 55 4XX 0.00006 0.00005 -0.00892 0.00016 -0.00001 56 4YY 0.00009 0.00009 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0.11294 0.05474 0.07171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.725574 0.601623 -0.041091 -0.100247 0.385487 0.385552 2 C 0.601623 4.737596 0.383381 -0.098748 -0.042406 -0.027063 3 N -0.041091 0.383381 6.625251 0.417896 -0.057319 0.002521 4 C -0.100247 -0.098748 0.417896 4.654725 0.423718 0.005240 5 N 0.385487 -0.042406 -0.057319 0.423718 6.671918 -0.036310 6 H 0.385552 -0.027063 0.002521 0.005240 -0.036310 0.479149 7 H -0.026094 0.385870 -0.036688 0.005046 0.002499 -0.000230 8 H 0.003214 0.003219 -0.033182 0.387269 -0.032371 -0.000095 9 C 0.004499 -0.033514 0.255542 -0.032601 0.003637 -0.000076 10 H 0.000079 -0.001448 -0.033065 0.000613 -0.000095 -0.000001 11 H 0.000042 -0.001379 -0.033038 0.000630 -0.000089 -0.000001 12 H -0.000277 0.003053 -0.027883 -0.001999 0.000199 0.000003 13 C -0.029873 0.004345 0.002986 -0.029583 0.220273 -0.001177 14 H 0.003861 -0.000347 0.000256 -0.002944 -0.033356 0.000044 15 H -0.002801 0.000113 -0.000194 0.002616 -0.034156 0.001384 16 C -0.000509 0.000003 -0.000106 -0.000733 -0.048920 0.000303 17 H 0.003557 -0.000144 0.000013 -0.000103 -0.003026 0.000873 18 H -0.000255 -0.000020 -0.000136 0.002368 -0.001033 0.000008 19 C -0.000014 0.000001 0.000001 -0.000034 0.003007 -0.000030 20 H 0.000007 0.000000 0.000000 0.000000 0.000039 0.000001 21 H -0.000003 0.000000 0.000000 0.000005 0.000050 0.000004 22 C -0.000001 0.000000 0.000000 -0.000001 -0.000090 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 24 H -0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 8 9 10 11 12 1 C -0.026094 0.003214 0.004499 0.000079 0.000042 -0.000277 2 C 0.385870 0.003219 -0.033514 -0.001448 -0.001379 0.003053 3 N -0.036688 -0.033182 0.255542 -0.033065 -0.033038 -0.027883 4 C 0.005046 0.387269 -0.032601 0.000613 0.000630 -0.001999 5 N 0.002499 -0.032371 0.003637 -0.000095 -0.000089 0.000199 6 H -0.000230 -0.000095 -0.000076 -0.000001 -0.000001 0.000003 7 H 0.478434 -0.000093 -0.001013 0.000779 0.000782 0.000007 8 H -0.000093 0.460518 -0.000806 0.000004 0.000011 0.002318 9 C -0.001013 -0.000806 4.838692 0.390970 0.390651 0.390016 10 H 0.000779 0.000004 0.390970 0.504554 -0.028069 -0.023259 11 H 0.000782 0.000011 0.390651 -0.028069 0.504294 -0.023293 12 H 0.000007 0.002318 0.390016 -0.023259 -0.023293 0.511217 13 C -0.000071 -0.000251 -0.000046 0.000000 0.000003 -0.000001 14 H 0.000003 0.002252 -0.000002 0.000000 0.000000 0.000001 15 H -0.000002 0.000019 0.000002 0.000000 0.000000 0.000000 16 C 0.000001 0.000110 0.000001 0.000000 0.000000 0.000000 17 H 0.000001 0.000002 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000183 0.000001 0.000000 0.000000 0.000000 19 C 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.029873 0.003861 -0.002801 -0.000509 0.003557 -0.000255 2 C 0.004345 -0.000347 0.000113 0.000003 -0.000144 -0.000020 3 N 0.002986 0.000256 -0.000194 -0.000106 0.000013 -0.000136 4 C -0.029583 -0.002944 0.002616 -0.000733 -0.000103 0.002368 5 N 0.220273 -0.033356 -0.034156 -0.048920 -0.003026 -0.001033 6 H -0.001177 0.000044 0.001384 0.000303 0.000873 0.000008 7 H -0.000071 0.000003 -0.000002 0.000001 0.000001 0.000000 8 H -0.000251 0.002252 0.000019 0.000110 0.000002 0.000183 9 C -0.000046 -0.000002 0.000002 0.000001 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 13 C 4.923063 0.387404 0.388062 0.344607 -0.038888 -0.039779 14 H 0.387404 0.555094 -0.030948 -0.035232 0.005099 -0.005713 15 H 0.388062 -0.030948 0.544375 -0.037340 -0.005493 0.005227 16 C 0.344607 -0.035232 -0.037340 4.960258 0.384666 0.383198 17 H -0.038888 0.005099 -0.005493 0.384666 0.599732 -0.036718 18 H -0.039779 -0.005713 0.005227 0.383198 -0.036718 0.603324 19 C -0.034822 -0.001295 -0.001045 0.363718 -0.032747 -0.032574 20 H -0.004834 0.004582 -0.000489 -0.042160 0.005498 -0.005525 21 H -0.004725 -0.000515 0.004577 -0.042029 -0.005486 0.005494 22 C 0.003485 -0.000023 -0.000035 -0.040181 -0.002481 -0.002482 23 H -0.000140 0.000000 0.000001 0.004038 -0.000018 -0.000014 24 H 0.000075 0.000007 0.000001 -0.005972 0.004476 -0.000454 25 H 0.000080 0.000001 0.000006 -0.005917 -0.000464 0.004377 19 20 21 22 23 24 1 C -0.000014 0.000007 -0.000003 -0.000001 0.000000 -0.000001 2 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000034 0.000000 0.000005 -0.000001 0.000000 0.000000 5 N 0.003007 0.000039 0.000050 -0.000090 0.000001 0.000001 6 H -0.000030 0.000001 0.000004 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000007 0.000001 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.034822 -0.004834 -0.004725 0.003485 -0.000140 0.000075 14 H -0.001295 0.004582 -0.000515 -0.000023 0.000000 0.000007 15 H -0.001045 -0.000489 0.004577 -0.000035 0.000001 0.000001 16 C 0.363718 -0.042160 -0.042029 -0.040181 0.004038 -0.005972 17 H -0.032747 0.005498 -0.005486 -0.002481 -0.000018 0.004476 18 H -0.032574 -0.005525 0.005494 -0.002482 -0.000014 -0.000454 19 C 4.868692 0.390776 0.391090 0.370831 -0.026181 -0.034933 20 H 0.390776 0.612947 -0.037642 -0.034865 -0.003125 0.004985 21 H 0.391090 -0.037642 0.610205 -0.034625 -0.003136 -0.004671 22 C 0.370831 -0.034865 -0.034625 4.898366 0.386875 0.389978 23 H -0.026181 -0.003125 -0.003136 0.386875 0.564458 -0.028256 24 H -0.034933 0.004985 -0.004671 0.389978 -0.028256 0.587727 25 H -0.034962 -0.004669 0.004974 0.389838 -0.028367 -0.031694 25 1 C 0.000000 2 C 0.000000 3 N 0.000000 4 C 0.000000 5 N 0.000001 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000080 14 H 0.000001 15 H 0.000006 16 C -0.005917 17 H -0.000464 18 H 0.004377 19 C -0.034962 20 H -0.004669 21 H 0.004974 22 C 0.389838 23 H -0.028367 24 H -0.031694 25 H 0.588589 Mulliken atomic charges: 1 1 C 0.087669 2 C 0.085866 3 N -0.425144 4 C 0.366865 5 N -0.421659 6 H 0.189899 7 H 0.190769 8 H 0.207684 9 C -0.205953 10 H 0.188938 11 H 0.189456 12 H 0.169898 13 C -0.090193 14 H 0.151769 15 H 0.166118 16 C -0.181803 17 H 0.121649 18 H 0.120525 19 C -0.189473 20 H 0.114475 21 H 0.116432 22 C -0.324590 23 H 0.133864 24 H 0.118730 25 H 0.118208 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.277568 2 C 0.276636 3 N -0.425144 4 C 0.574549 5 N -0.421659 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.342339 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.227694 14 H 0.000000 15 H 0.000000 16 C 0.060371 17 H 0.000000 18 H 0.000000 19 C 0.041434 20 H 0.000000 21 H 0.000000 22 C 0.046212 23 H 0.000000 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 2372.4410 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7247 Y= -0.4723 Z= 0.4326 Tot= 5.7604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6676 YY= -48.8365 ZZ= -58.3211 XY= -2.9695 XZ= -4.3802 YZ= -1.3009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.6074 YY= -5.5614 ZZ= -15.0460 XY= -2.9695 XZ= -4.3802 YZ= -1.3009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.1935 YYY= 2.7189 ZZZ= 1.2270 XYY= 19.7685 XXY= -13.1834 XXZ= -15.6393 XZZ= 3.6658 YZZ= -1.7613 YYZ= 0.4245 XYZ= -2.6392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2081.5012 YYYY= -244.9127 ZZZZ= -193.4945 XXXY= -39.1687 XXXZ= -53.9474 YYYX= -9.6471 YYYZ= -8.3754 ZZZX= -14.0671 ZZZY= 2.3443 XXYY= -438.3751 XXZZ= -458.2426 YYZZ= -77.8354 XXYZ= -2.9531 YYXZ= -8.0069 ZZXY= -4.2178 N-N= 5.281380726769D+02 E-N=-2.022756078534D+03 KE= 4.189716531529D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.59643 21.95655 2 (A)--O -14.59173 21.95639 3 (A)--O -10.45233 15.88017 4 (A)--O -10.40413 15.87482 5 (A)--O -10.40336 15.88514 6 (A)--O -10.39495 15.88333 7 (A)--O -10.38994 15.88670 8 (A)--O -10.32433 15.88532 9 (A)--O -10.30084 15.88602 10 (A)--O -10.27440 15.88346 11 (A)--O -1.23516 1.83023 12 (A)--O -1.11824 2.02928 13 (A)--O -0.96673 1.56438 14 (A)--O -0.94026 1.61102 15 (A)--O -0.90450 1.52247 16 (A)--O -0.86073 1.53622 17 (A)--O -0.80850 1.56305 18 (A)--O -0.78617 1.56327 19 (A)--O -0.77009 1.38994 20 (A)--O -0.71461 1.26037 21 (A)--O -0.70550 1.31254 22 (A)--O -0.65911 1.19846 23 (A)--O -0.64357 1.42003 24 (A)--O -0.63773 1.40330 25 (A)--O -0.62492 1.50109 26 (A)--O -0.61698 1.22641 27 (A)--O -0.59968 1.28612 28 (A)--O -0.59572 1.14704 29 (A)--O -0.57052 1.22613 30 (A)--O -0.55094 1.15629 31 (A)--O -0.54533 1.04625 32 (A)--O -0.51258 1.13633 33 (A)--O -0.48972 1.11186 34 (A)--O -0.48041 1.47211 35 (A)--O -0.45487 1.28337 36 (A)--O -0.44632 1.38388 37 (A)--O -0.44328 1.05619 38 (A)--O -0.42728 1.27031 39 (A)--V -0.17758 1.84974 40 (A)--V -0.14321 1.53859 41 (A)--V -0.07079 1.18502 42 (A)--V -0.05692 1.02420 43 (A)--V -0.04332 1.38869 44 (A)--V -0.03648 1.27171 45 (A)--V -0.02119 1.18583 46 (A)--V -0.00795 1.41687 47 (A)--V -0.00576 1.22934 48 (A)--V 0.00014 1.17767 49 (A)--V 0.01545 1.22999 50 (A)--V 0.01851 1.70008 51 (A)--V 0.01995 1.01418 52 (A)--V 0.02288 1.06138 53 (A)--V 0.03570 1.30588 54 (A)--V 0.06208 1.45787 55 (A)--V 0.06692 1.38818 56 (A)--V 0.07303 1.05460 57 (A)--V 0.07984 1.24683 58 (A)--V 0.08903 1.25066 59 (A)--V 0.09304 1.09235 60 (A)--V 0.10910 1.46173 61 (A)--V 0.12949 1.51773 62 (A)--V 0.14484 1.58722 63 (A)--V 0.16031 1.37073 64 (A)--V 0.16710 1.57633 65 (A)--V 0.26273 2.49489 66 (A)--V 0.29577 1.76847 67 (A)--V 0.30112 1.83434 68 (A)--V 0.30802 2.08871 69 (A)--V 0.35004 2.21234 70 (A)--V 0.36400 1.97509 71 (A)--V 0.37160 1.81612 72 (A)--V 0.37852 1.97742 73 (A)--V 0.38849 2.21388 74 (A)--V 0.40007 2.03318 75 (A)--V 0.42935 2.44744 76 (A)--V 0.43325 1.68709 77 (A)--V 0.45002 2.04003 78 (A)--V 0.45744 2.10423 79 (A)--V 0.46826 1.93477 80 (A)--V 0.49584 2.11929 81 (A)--V 0.50113 2.21020 82 (A)--V 0.52362 2.30565 83 (A)--V 0.55006 2.46714 84 (A)--V 0.57490 2.41357 85 (A)--V 0.57877 2.54025 86 (A)--V 0.59888 2.37504 87 (A)--V 0.61831 2.56878 88 (A)--V 0.62484 2.45573 89 (A)--V 0.63983 2.70131 90 (A)--V 0.64369 2.26783 91 (A)--V 0.65749 2.34738 92 (A)--V 0.66504 2.42481 93 (A)--V 0.69332 2.36713 94 (A)--V 0.70897 2.44080 95 (A)--V 0.71736 2.36945 96 (A)--V 0.73284 2.45986 97 (A)--V 0.74054 2.45351 98 (A)--V 0.75636 2.52836 99 (A)--V 0.76348 2.50577 100 (A)--V 0.77587 2.50991 101 (A)--V 0.78609 2.41092 102 (A)--V 0.79351 2.39718 103 (A)--V 0.79629 2.42989 104 (A)--V 0.80843 2.36826 105 (A)--V 0.81139 2.37878 106 (A)--V 0.82464 2.43976 107 (A)--V 0.85396 2.61331 108 (A)--V 0.87564 2.48092 109 (A)--V 0.91362 2.14157 110 (A)--V 0.96992 2.26173 111 (A)--V 0.99092 2.24592 112 (A)--V 1.02915 2.40665 113 (A)--V 1.05360 2.38133 114 (A)--V 1.07360 2.45001 115 (A)--V 1.11885 2.45200 116 (A)--V 1.12716 2.82487 117 (A)--V 1.14316 2.47222 118 (A)--V 1.16193 2.49468 119 (A)--V 1.20237 2.39891 120 (A)--V 1.22429 2.56410 121 (A)--V 1.24918 2.48216 122 (A)--V 1.31236 2.46953 123 (A)--V 1.34420 2.54567 124 (A)--V 1.37419 2.89730 125 (A)--V 1.39518 2.64098 126 (A)--V 1.43324 2.70930 127 (A)--V 1.45100 2.71435 128 (A)--V 1.53639 2.84805 129 (A)--V 1.54803 2.82302 130 (A)--V 1.55631 2.78331 131 (A)--V 1.57031 2.73327 132 (A)--V 1.58435 3.01301 133 (A)--V 1.59261 2.90076 134 (A)--V 1.66776 3.05872 135 (A)--V 1.69110 3.39890 136 (A)--V 1.70568 3.20262 137 (A)--V 1.71319 3.17988 138 (A)--V 1.72176 3.44400 139 (A)--V 1.73767 3.42606 140 (A)--V 1.74830 3.27079 141 (A)--V 1.76711 3.33578 142 (A)--V 1.78756 3.29691 143 (A)--V 1.80047 3.34947 144 (A)--V 1.83927 3.10447 145 (A)--V 1.86011 2.89274 146 (A)--V 1.86496 3.17142 147 (A)--V 1.88186 3.14446 148 (A)--V 1.89558 3.26710 149 (A)--V 1.92229 3.43408 150 (A)--V 1.93161 3.22313 151 (A)--V 1.95157 3.08420 152 (A)--V 1.96004 3.04614 153 (A)--V 1.97407 3.32193 154 (A)--V 1.97898 3.28885 155 (A)--V 2.00323 3.32835 156 (A)--V 2.01018 3.33428 157 (A)--V 2.01096 3.29792 158 (A)--V 2.03984 3.51720 159 (A)--V 2.06264 3.43148 160 (A)--V 2.09098 3.31462 161 (A)--V 2.09659 3.32604 162 (A)--V 2.13178 3.33416 163 (A)--V 2.13576 3.37303 164 (A)--V 2.16831 3.61354 165 (A)--V 2.18868 3.21744 166 (A)--V 2.19405 3.56359 167 (A)--V 2.20724 3.42558 168 (A)--V 2.22100 3.39697 169 (A)--V 2.23348 3.46556 170 (A)--V 2.27708 3.46880 171 (A)--V 2.31352 3.52491 172 (A)--V 2.34501 3.90467 173 (A)--V 2.35174 3.65557 174 (A)--V 2.36390 3.67918 175 (A)--V 2.37362 3.76036 176 (A)--V 2.40529 4.08690 177 (A)--V 2.43559 3.72883 178 (A)--V 2.44991 3.83139 179 (A)--V 2.45985 3.69341 180 (A)--V 2.47274 3.80956 181 (A)--V 2.49743 3.80713 182 (A)--V 2.51956 3.88061 183 (A)--V 2.53211 4.00360 184 (A)--V 2.55218 3.79906 185 (A)--V 2.60274 3.96671 186 (A)--V 2.61362 4.03837 187 (A)--V 2.62816 3.72651 188 (A)--V 2.64333 4.03900 189 (A)--V 2.66228 4.25711 190 (A)--V 2.68253 3.98996 191 (A)--V 2.71052 3.94089 192 (A)--V 2.71313 3.96568 193 (A)--V 2.74732 4.15383 194 (A)--V 2.77341 4.05229 195 (A)--V 2.77984 4.22520 196 (A)--V 2.79160 3.94770 197 (A)--V 2.82056 4.06115 198 (A)--V 2.84305 4.67305 199 (A)--V 2.86123 4.62214 200 (A)--V 3.02123 4.93533 201 (A)--V 3.05982 5.01551 202 (A)--V 3.07323 4.91116 203 (A)--V 3.08283 5.03086 204 (A)--V 3.11361 4.95306 205 (A)--V 3.16549 4.96572 206 (A)--V 3.20129 4.91076 207 (A)--V 3.23619 5.03600 208 (A)--V 3.24375 5.08299 209 (A)--V 3.26547 5.14602 210 (A)--V 3.31301 5.05303 211 (A)--V 3.37706 5.11312 212 (A)--V 3.40642 5.16082 213 (A)--V 3.42410 5.84410 214 (A)--V 3.45052 5.21392 215 (A)--V 3.54193 6.24401 216 (A)--V 3.84863 10.20240 217 (A)--V 3.91345 10.37957 218 (A)--V 4.00368 10.07430 219 (A)--V 4.16543 10.15718 220 (A)--V 4.27162 9.93011 221 (A)--V 4.29317 10.04767 222 (A)--V 4.38206 9.88647 223 (A)--V 4.44682 10.04272 224 (A)--V 4.49982 9.74437 225 (A)--V 4.59176 10.38598 Total kinetic energy from orbitals= 4.189716531529D+02 Test job not archived. 1\1\GINC-CX1-50-2-1\SP\RB3LYP\6-31G(d,p)\C8H15N2(1+)\KH03\21-May-2008\ 0\\# b3lyp/6-31g(d,p) gfinput geom=cartesian iop(6/7=3) 6d\\nbo of bmi m_a cation\\1,1\C,-0.78777,-1.05119,1.1392\C,-0.74297,-0.59954,2.4265\ N,0.33814,0.25795,2.51853\C,0.93037,0.32045,1.31784\N,0.26704,-0.46714 ,0.46251\H,-1.47022,-1.73413,0.65816\H,-1.37643,-0.81682,3.27238\H,1.8 0431,0.90781,1.08052\C,0.76878,0.97017,3.73134\H,-0.03703,1.62055,4.07 578\H,1.02374,0.24619,4.50719\H,1.64544,1.57294,3.4955\C,0.58086,-0.64 25,-0.97654\H,1.61697,-0.32259,-1.11394\H,0.53691,-1.7158,-1.18107\C,- 0.36896,0.14187,-1.8875\H,-1.40203,-0.17991,-1.70416\H,-0.31736,1.2079 6,-1.63172\C,-0.02145,-0.05785,-3.37114\H,1.01497,0.25882,-3.54782\H,- 0.06493,-1.12769,-3.61402\C,-0.96029,0.71805,-4.30174\H,-0.68824,0.556 78,-5.34853\H,-2.00037,0.39815,-4.17545\H,-0.91304,1.7952,-4.10788\\Ve rsion=EM64L-G03RevE.01\State=1-A\HF=-423.2007022\RMSD=5.061e-06\Therma l=0.\Dipole=0.5175064,0.017976,2.2063621\PG=C01 [X(C8H15N2)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 1 minutes 39.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed May 21 14:31:48 2008.