Entering Gaussian System, Link 0=g03 Input=mehpte-energy.com Output=mehpte-energy.log Initial command: /opt/g03c02/g03/l1.exe /jobfs/w05/345376.lc0/Gau-2615.inp -scrdir=/jobfs/w05/345376.lc0/ Entering Link 1 = /opt/g03c02/g03/l1.exe PID= 2616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.02, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevC.02 12-Jun-2004 29-Oct-2004 ****************************************** %chk=/short0/w05/hxa224/QM-MeTHF/Me-HPTE/mehpte/mehpte %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------------------------- # b3lyp/cc-pvqz scrf=(iefpcm,read) guess=read geom=checkpoint Pop=MK -------------------------------------------------------------------- 1/29=2,38=1,40=2/1; 2/40=1/2; 3/5=16,6=2,11=2,16=1,25=1,30=1,70=2203,72=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,32=1,38=6/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1/1,2; 99/5=1,9=1/99; ------------- mehpte-energy ------------- Redundant internal coordinates taken from checkpoint file: /short0/w05/hxa224/QM-MeTHF/Me-HPTE/mehpte/mehpte.chk Charge = 0 Multiplicity = 1 C,0,-0.0395036676,-0.2496736227,-0.908676237 C,0,-0.009329601,-0.0680215431,0.4565485106 C,0,1.2517598093,0.1330477255,1.0821058238 C,0,2.2079308309,-0.1102159492,-1.1297824175 O,0,1.4845145605,0.3224923114,2.25844245 N,0,2.3346055004,0.0714136025,0.1993898863 H,0,3.2373332815,0.2299689651,0.6089414734 N,0,3.3380123836,-0.0851197693,-1.8648060581 H,0,4.2166433048,-0.2495006477,-1.4215446698 H,0,3.2503918577,-0.3876307195,-2.8116343929 N,0,1.0632289171,-0.270633987,-1.7103097796 N,0,-1.2121014685,-0.3696560848,-1.5560601359 H,0,-1.1752219085,-0.5497224999,-2.5373431181 N,0,-1.2038338567,-0.0125306638,1.2327382964 C,0,-1.4205585434,-1.1941465483,2.05042289 H,0,-2.2656178948,-1.0276077311,2.7107973133 H,0,-1.6100398406,-2.0997134246,1.4694936304 H,0,-0.5453170326,-1.3613667381,2.6634415326 C,0,-2.4655828286,-0.4449136998,-0.8400314898 H,0,-3.2570671981,-0.0733895037,-1.4812814458 H,0,-2.7073213415,-1.4753616818,-0.5869140708 C,0,-2.3634574122,0.3913548457,0.4457006473 C,0,-2.3324613244,1.891331094,0.1590920644 H,0,-3.2311614393,2.1969559571,-0.3692836509 H,0,-2.2775821967,2.4393812235,1.0926304282 H,0,-1.4770193535,2.1690820875,-0.4452817222 H,0,-3.2463006305,0.1820807258,1.0414948786 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039504 -0.249674 -0.908676 2 6 0 -0.009330 -0.068022 0.456549 3 6 0 1.251760 0.133048 1.082106 4 6 0 2.207931 -0.110216 -1.129782 5 8 0 1.484515 0.322492 2.258442 6 7 0 2.334606 0.071414 0.199390 7 1 0 3.237333 0.229969 0.608941 8 7 0 3.338012 -0.085120 -1.864806 9 1 0 4.216643 -0.249501 -1.421545 10 1 0 3.250392 -0.387631 -2.811634 11 7 0 1.063229 -0.270634 -1.710310 12 7 0 -1.212101 -0.369656 -1.556060 13 1 0 -1.175222 -0.549722 -2.537343 14 7 0 -1.203834 -0.012531 1.232738 15 6 0 -1.420559 -1.194147 2.050423 16 1 0 -2.265618 -1.027608 2.710797 17 1 0 -1.610040 -2.099713 1.469494 18 1 0 -0.545317 -1.361367 2.663442 19 6 0 -2.465583 -0.444914 -0.840031 20 1 0 -3.257067 -0.073390 -1.481281 21 1 0 -2.707321 -1.475362 -0.586914 22 6 0 -2.363457 0.391355 0.445701 23 6 0 -2.332461 1.891331 0.159092 24 1 0 -3.231161 2.196956 -0.369284 25 1 0 -2.277582 2.439381 1.092630 26 1 0 -1.477019 2.169082 -0.445282 27 1 0 -3.246301 0.182081 1.041495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377587 0.000000 3 C 2.403550 1.422005 0.000000 4 C 2.262587 2.726622 2.421960 0.000000 5 O 3.560989 2.372950 1.214015 3.491509 0.000000 6 N 2.639565 2.362119 1.398407 1.347492 2.241739 7 H 3.642922 3.263869 2.043473 2.049038 2.408690 8 N 3.514097 4.073534 3.617228 1.348323 4.539029 9 H 4.286936 4.628068 3.899377 2.034564 4.618875 10 H 3.803116 4.626981 4.407590 1.998077 5.415559 11 N 1.363479 2.426254 2.827735 1.293479 4.034882 12 N 1.344800 2.363945 3.644618 3.456247 4.722419 13 H 2.008094 3.248804 4.410989 3.690544 5.552884 14 N 2.448991 1.425619 2.464513 4.151046 2.896813 15 C 3.399354 2.408352 3.136936 4.945154 3.283735 16 H 4.319879 3.330658 4.046196 5.966934 4.011345 17 H 3.397782 2.777787 3.650368 5.029039 4.008215 18 H 3.775147 2.613504 2.821947 4.851216 2.668262 19 C 2.434890 2.802918 4.224605 4.694434 5.078654 20 H 3.272868 3.781932 5.190674 5.476414 6.051847 21 H 2.953488 3.216921 4.587694 5.130110 5.375855 22 C 2.765143 2.398554 3.679882 4.861205 4.254135 23 C 3.313863 3.053602 4.097579 5.126651 4.630101 24 H 4.057539 4.023968 5.144204 5.956939 5.714557 25 H 4.030538 3.440442 4.216105 5.617775 4.471432 26 H 2.851590 2.823481 3.731566 4.386639 4.414827 27 H 3.777979 3.298893 4.498511 5.877799 4.886849 6 7 8 9 10 6 N 0.000000 7 H 1.003887 0.000000 8 N 2.300485 2.495765 0.000000 9 H 2.504492 2.304737 0.997744 0.000000 10 H 3.180512 3.475908 0.997835 1.698550 0.000000 11 N 2.319558 3.218114 2.287559 3.166679 2.451588 12 N 3.981869 4.984401 4.569444 5.431740 4.635799 13 H 4.493819 5.475187 4.586660 5.514286 4.437067 14 N 3.687195 4.491313 5.498038 6.040111 6.028082 15 C 4.373697 5.079560 6.261226 6.687672 6.790276 16 H 5.355098 6.023435 7.295554 7.726669 7.831551 17 H 4.678374 5.446558 6.297568 6.762516 6.699484 18 H 4.051958 4.589310 6.100334 6.371783 6.732906 19 C 4.938502 5.922689 5.904349 6.710327 6.046724 20 H 5.840585 6.829224 6.606232 7.476024 6.649482 21 H 5.332149 6.298979 6.333391 7.081005 6.451890 22 C 4.715382 5.605493 6.170270 6.869864 6.536999 23 C 5.009515 5.829674 6.336939 7.069112 6.722137 24 H 5.984904 6.831353 7.113262 7.909627 7.392949 25 H 5.260934 5.960684 6.830405 7.464993 7.334424 26 H 4.398215 5.205446 5.502818 6.262621 5.872378 27 H 5.645166 6.498223 7.202164 7.870728 7.574839 11 12 13 14 15 11 N 0.000000 12 N 2.282702 0.000000 13 H 2.402610 0.998349 0.000000 14 N 3.723939 2.811584 3.808268 0.000000 15 C 4.600564 3.705396 4.639296 1.453201 0.000000 16 H 5.585733 4.443970 5.381479 2.083849 1.085336 17 H 4.539058 3.507909 4.318134 2.139483 1.092444 18 H 4.786107 4.385463 5.301293 2.073624 1.081574 19 C 3.638718 1.445537 2.134686 2.464821 3.163566 20 H 4.330856 2.067668 2.382486 3.403729 4.135432 21 H 4.114661 2.097024 2.647321 2.776956 2.947946 22 C 4.102291 2.431420 3.346054 1.458519 2.444996 23 C 4.438408 3.051068 3.816898 2.459920 3.732140 24 H 5.131193 3.474556 4.058523 3.399759 4.542338 25 H 5.134362 4.005184 4.829767 2.680380 3.854138 26 H 3.742375 2.783739 3.443792 2.765830 4.188441 27 H 5.133169 3.345097 4.199165 2.060611 2.499054 16 17 18 19 20 16 H 0.000000 17 H 1.766360 0.000000 18 H 1.753018 1.761903 0.000000 19 C 3.603873 2.967191 4.098979 0.000000 20 H 4.412146 3.940274 5.117734 1.084287 0.000000 21 H 3.357154 2.413018 3.905390 1.088269 1.751468 22 C 2.674638 2.796643 3.360958 1.537167 2.174347 23 C 3.877612 4.262333 4.477242 2.544407 2.721369 24 H 4.562563 4.946767 5.391924 2.790554 2.528177 25 H 3.826045 4.603370 4.462497 3.477022 3.728060 26 H 4.560871 4.680457 4.795446 2.822421 3.044757 27 H 2.282905 2.840267 3.508312 2.131381 2.535701 21 22 23 24 25 21 H 0.000000 22 C 2.160825 0.000000 23 C 3.468669 1.527427 0.000000 24 H 3.715870 2.162708 1.086393 0.000000 25 H 4.281443 2.149489 1.083912 1.762179 0.000000 26 H 3.849113 2.177139 1.083602 1.756009 1.754747 27 H 2.385232 1.085439 2.129618 2.459725 2.456916 26 27 26 H 0.000000 27 H 3.047792 0.000000 Stoichiometry C8H13N5O Framework group C1[X(C8H13N5O)] Deg. of freedom 75 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 -0.214637 -0.882866 -0.253118 2 6 0 0.126346 0.438890 -0.067545 3 6 0 -0.912835 1.371971 0.199962 4 6 0 -2.430747 -0.504952 0.002493 5 8 0 -0.816527 2.564924 0.403483 6 7 0 -2.192241 0.807512 0.192989 7 1 0 -2.945507 1.438332 0.399010 8 7 0 -3.712287 -0.915857 0.084868 9 1 0 -4.449449 -0.253860 -0.032798 10 1 0 -3.893292 -1.847397 -0.223588 11 7 0 -1.489737 -1.364513 -0.218285 12 7 0 0.737566 -1.814897 -0.435092 13 1 0 0.433613 -2.748703 -0.614867 14 7 0 1.484817 0.871234 -0.072711 15 6 0 1.851176 1.620993 -1.262432 16 1 0 2.847969 2.032168 -1.138765 17 1 0 1.835125 1.024826 -2.177724 18 1 0 1.162030 2.445853 -1.382786 19 6 0 2.130443 -1.454106 -0.574008 20 1 0 2.741589 -2.287262 -0.245328 21 1 0 2.379092 -1.257772 -1.615140 22 6 0 2.413577 -0.200212 0.268883 23 6 0 2.382332 -0.491792 1.767895 24 1 0 3.123321 -1.243372 2.025410 25 1 0 2.603536 0.414463 2.319833 26 1 0 1.412386 -0.853139 2.088564 27 1 0 3.411042 0.144560 0.015159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1620301 0.5942653 0.4609505 Standard basis: CC-pVQZ (5D, 7F) There are 1160 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. 1160 basis functions, 1769 primitive gaussians, 1435 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 962.8893534451 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 Big=F Using the following non-standard input for PCM: EPS=4.0 --- end of non-standard input. ------------------------------------------------------------------------------ United Atom Topological Model (UA0 parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 C * 0.00 1.00 1.925 C2 [d] N11 [s] N12 [s] 2 C * 0.00 1.00 1.925 C1 [d] C3 [s] N14 [s] 3 C * 0.00 1.00 1.925 C2 [s] O5 [d] N6 [s] 4 C * 0.00 1.00 1.925 N6 [s] N8 [s] N11 [d] 5 O * 0.00 1.00 1.750 C3 [d] 6 NH * 0.00 1.00 1.930 C3 [s] C4 [s] 8 NH2 * 0.00 1.00 2.030 C4 [s] 11 N * 0.00 1.00 1.830 C1 [s] C4 [d] 12 NH * 0.00 1.00 1.930 C1 [s] C19 [s] 14 N * 0.00 1.00 1.830 C2 [s] C15 [s] C22 [s] 15 CH3 * 0.00 1.00 2.525 N14 [s] 19 CH2 * 0.00 1.00 2.325 N12 [s] C22 [s] 22 CH * 0.00 1.00 2.125 N14 [s] C19 [s] C23 [s] 23 CH3 * 0.00 1.00 2.525 C22 [s] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UA0 (Simple United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.890). Default sphere list used, NSphG= 14. Tesserae with average area of 0.200 Ang**2. Solvent : non-standard Water, Eps = 4.000000 Eps(infinity) = 1.776000 d(Eps)/dT = -0.356200 K**-1 Molar volume = 18.070000 Ang**3 Numeral density = 0.033480 Ang**-3 Absolute temperature = 298.150000 K Thermal expansion coefficient = 0.000257 K**-1 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1160 RedAO= T NBF= 1160 NBsUse= 1160 1.00D-06 NBFU= 1160 Initial guess read from the checkpoint file: /short0/w05/hxa224/QM-MeTHF/Me-HPTE/mehpte/mehpte.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Error on total polarization charges = 0.01606 SCF Done: E(RB+HF-LYP) = -662.000816006 A.U. after 7 cycles Convg = 0.6101D-05 -V/T = 2.0043 S**2 = 0.0000 -------------------------------------------------------------------- Variational PCM results ======================= (a.u.) = -661.976472 (a.u.) = -662.000816 Total free energy in solution: with all non electrostatic terms (a.u.) = -661.985125 -------------------------------------------------------------------- (Polarized solute)-Solvent (kcal/mol) = -15.28 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 27.38 Dispersion energy (kcal/mol) = -18.81 Repulsion energy (kcal/mol) = 1.28 Total non electrostatic (kcal/mol) = 9.85 -------------------------------------------------------------------- Partition over spheres: Sphere on Atom Surface Charge GEl GCav GDR 1 C1 1.64 0.001 0.00 0.54 -0.14 2 C2 0.00 0.000 0.00 0.19 0.00 3 C3 2.31 -0.001 0.00 0.69 -0.16 4 C4 2.69 -0.005 -0.01 0.57 -0.30 5 O5 14.62 0.157 -4.04 2.40 -1.61 6 N6 11.77 -0.081 -2.21 1.85 -1.54 7 N8 30.86 -0.128 -3.85 3.95 -3.29 8 N11 8.99 0.088 -0.93 1.51 -1.12 9 N12 8.24 -0.061 -1.56 1.34 -1.06 10 N14 0.00 0.000 0.00 0.10 0.00 11 C15 42.65 0.006 -0.16 5.40 -2.97 12 C19 23.51 -0.037 -0.32 2.94 -2.10 13 C22 2.04 -0.015 -0.17 0.39 -0.17 14 C23 44.00 -0.002 -0.05 5.51 -3.07 Added spheres: 39.99 0.062 -1.98 0.00 0.00 -------------------------------------------------------------------- After PCM corrections, the SCF energy is -662.000816006 a.u. -------------------------------------------------------------------- ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.07446 -14.35443 -14.33521 -14.32769 -14.30669 Alpha occ. eigenvalues -- -14.29552 -10.28956 -10.26062 -10.24206 -10.20165 Alpha occ. eigenvalues -- -10.20092 -10.17737 -10.17586 -10.15208 -1.04849 Alpha occ. eigenvalues -- -1.00865 -0.97229 -0.91820 -0.90841 -0.88442 Alpha occ. eigenvalues -- -0.78275 -0.74433 -0.70210 -0.67082 -0.65371 Alpha occ. eigenvalues -- -0.63518 -0.59008 -0.58635 -0.54957 -0.50924 Alpha occ. eigenvalues -- -0.50822 -0.49720 -0.48197 -0.46810 -0.45911 Alpha occ. eigenvalues -- -0.45786 -0.43411 -0.42513 -0.41774 -0.39799 Alpha occ. eigenvalues -- -0.39512 -0.38277 -0.36919 -0.35747 -0.35041 Alpha occ. eigenvalues -- -0.33885 -0.29878 -0.28440 -0.26053 -0.25136 Alpha occ. eigenvalues -- -0.23765 -0.18699 Alpha virt. eigenvalues -- 0.00033 0.01849 0.02024 0.02679 0.04751 Alpha virt. eigenvalues -- 0.05320 0.06239 0.06372 0.08036 0.08774 Alpha virt. eigenvalues -- 0.09172 0.10301 0.10449 0.11630 0.12065 Alpha virt. eigenvalues -- 0.13075 0.13962 0.15022 0.15796 0.16246 Alpha virt. eigenvalues -- 0.16575 0.17214 0.17988 0.18764 0.19117 Alpha virt. eigenvalues -- 0.20373 0.21607 0.22226 0.22418 0.23575 Alpha virt. eigenvalues -- 0.24057 0.24128 0.26031 0.26294 0.27697 Alpha virt. eigenvalues -- 0.27941 0.28844 0.29431 0.29786 0.30055 Alpha virt. eigenvalues -- 0.31031 0.31668 0.31943 0.32143 0.32349 Alpha virt. eigenvalues -- 0.33295 0.33630 0.34084 0.34282 0.34831 Alpha virt. eigenvalues -- 0.35329 0.36208 0.36697 0.37229 0.37448 Alpha virt. eigenvalues -- 0.37811 0.37993 0.38645 0.38899 0.39767 Alpha virt. eigenvalues -- 0.40342 0.40736 0.40989 0.41216 0.42523 Alpha virt. eigenvalues -- 0.43696 0.44232 0.44513 0.45425 0.45995 Alpha virt. eigenvalues -- 0.46497 0.47318 0.48501 0.49239 0.49975 Alpha virt. eigenvalues -- 0.51340 0.52145 0.53494 0.55388 0.56259 Alpha virt. eigenvalues -- 0.56598 0.57467 0.58106 0.58472 0.58865 Alpha virt. eigenvalues -- 0.59411 0.60354 0.62207 0.62430 0.62860 Alpha virt. eigenvalues -- 0.63801 0.64497 0.65114 0.65572 0.65787 Alpha virt. eigenvalues -- 0.66822 0.67175 0.68344 0.69307 0.69466 Alpha virt. eigenvalues -- 0.70211 0.70736 0.71081 0.72729 0.73356 Alpha virt. eigenvalues -- 0.73955 0.74626 0.74996 0.75472 0.76641 Alpha virt. eigenvalues -- 0.76870 0.77496 0.78324 0.78561 0.78758 Alpha virt. eigenvalues -- 0.79622 0.80438 0.81723 0.82598 0.83054 Alpha virt. eigenvalues -- 0.83470 0.85231 0.85455 0.86397 0.87755 Alpha virt. eigenvalues -- 0.87975 0.88903 0.89683 0.89980 0.91037 Alpha virt. eigenvalues -- 0.91873 0.92457 0.92763 0.93201 0.94369 Alpha virt. eigenvalues -- 0.95062 0.95790 0.96274 0.97343 0.98010 Alpha virt. eigenvalues -- 0.98340 0.98685 0.99343 0.99960 1.00722 Alpha virt. eigenvalues -- 1.01119 1.01680 1.01960 1.03076 1.03420 Alpha virt. eigenvalues -- 1.03547 1.04250 1.05035 1.05928 1.06316 Alpha virt. eigenvalues -- 1.07297 1.07961 1.08413 1.09687 1.10581 Alpha virt. eigenvalues -- 1.11025 1.11759 1.12437 1.12678 1.13147 Alpha virt. eigenvalues -- 1.15044 1.15463 1.16225 1.16580 1.17663 Alpha virt. eigenvalues -- 1.18851 1.19909 1.21529 1.22290 1.23028 Alpha virt. eigenvalues -- 1.23162 1.24497 1.25672 1.26137 1.27056 Alpha virt. eigenvalues -- 1.27687 1.28326 1.29725 1.30898 1.31250 Alpha virt. eigenvalues -- 1.32678 1.33984 1.34884 1.36152 1.38049 Alpha virt. eigenvalues -- 1.38233 1.39560 1.40435 1.41728 1.41873 Alpha virt. eigenvalues -- 1.43562 1.45475 1.46109 1.47325 1.47562 Alpha virt. eigenvalues -- 1.49036 1.50110 1.50776 1.51786 1.52323 Alpha virt. eigenvalues -- 1.52842 1.54560 1.55895 1.57230 1.57378 Alpha virt. eigenvalues -- 1.58138 1.59057 1.59944 1.61119 1.61398 Alpha virt. eigenvalues -- 1.63064 1.63798 1.64615 1.65550 1.66915 Alpha virt. eigenvalues -- 1.67070 1.68005 1.70448 1.71693 1.72369 Alpha virt. eigenvalues -- 1.72683 1.73158 1.75947 1.76817 1.77136 Alpha virt. eigenvalues -- 1.78373 1.79193 1.80101 1.80785 1.82054 Alpha virt. eigenvalues -- 1.82893 1.83024 1.83571 1.84531 1.85474 Alpha virt. eigenvalues -- 1.86139 1.86540 1.87760 1.88099 1.88986 Alpha virt. eigenvalues -- 1.89231 1.90100 1.90369 1.91400 1.91825 Alpha virt. eigenvalues -- 1.92359 1.94056 1.94670 1.95424 1.95917 Alpha virt. eigenvalues -- 1.96207 1.97570 1.98008 1.98224 1.99287 Alpha virt. eigenvalues -- 2.00055 2.00316 2.00557 2.01646 2.02864 Alpha virt. eigenvalues -- 2.03505 2.03847 2.04508 2.05475 2.06116 Alpha virt. eigenvalues -- 2.06568 2.07218 2.07668 2.08333 2.09551 Alpha virt. eigenvalues -- 2.09802 2.10358 2.10840 2.12051 2.12714 Alpha virt. eigenvalues -- 2.12831 2.13856 2.15034 2.15938 2.16773 Alpha virt. eigenvalues -- 2.17725 2.17898 2.18859 2.19127 2.20317 Alpha virt. eigenvalues -- 2.20646 2.21826 2.23536 2.23853 2.24627 Alpha virt. eigenvalues -- 2.25384 2.25948 2.26255 2.26936 2.28870 Alpha virt. eigenvalues -- 2.29313 2.29814 2.30180 2.30951 2.31684 Alpha virt. eigenvalues -- 2.32212 2.32874 2.33837 2.34151 2.35328 Alpha virt. eigenvalues -- 2.36175 2.36887 2.37119 2.37745 2.37880 Alpha virt. eigenvalues -- 2.39202 2.39904 2.40985 2.42114 2.42456 Alpha virt. eigenvalues -- 2.42789 2.44432 2.44723 2.44892 2.45456 Alpha virt. eigenvalues -- 2.46195 2.47471 2.48208 2.48528 2.49845 Alpha virt. eigenvalues -- 2.50217 2.51887 2.52448 2.52863 2.53207 Alpha virt. eigenvalues -- 2.54180 2.54533 2.55146 2.56345 2.57135 Alpha virt. eigenvalues -- 2.58425 2.58528 2.59285 2.60817 2.62098 Alpha virt. eigenvalues -- 2.62622 2.62787 2.63189 2.64867 2.65353 Alpha virt. eigenvalues -- 2.65725 2.66504 2.67297 2.67858 2.69174 Alpha virt. eigenvalues -- 2.70304 2.71081 2.73035 2.73290 2.74420 Alpha virt. eigenvalues -- 2.75068 2.76035 2.76492 2.77770 2.78446 Alpha virt. eigenvalues -- 2.79148 2.80189 2.81349 2.82063 2.82631 Alpha virt. eigenvalues -- 2.84493 2.85493 2.85690 2.86370 2.86750 Alpha virt. eigenvalues -- 2.87140 2.88712 2.89904 2.90721 2.91132 Alpha virt. eigenvalues -- 2.91617 2.92721 2.93123 2.93640 2.95136 Alpha virt. eigenvalues -- 2.96172 2.96522 2.96874 2.97654 2.99832 Alpha virt. eigenvalues -- 3.00052 3.00997 3.01449 3.03100 3.04124 Alpha virt. eigenvalues -- 3.04685 3.05666 3.05961 3.06887 3.08119 Alpha virt. eigenvalues -- 3.08606 3.09549 3.09900 3.11674 3.12181 Alpha virt. eigenvalues -- 3.12540 3.13790 3.14099 3.14763 3.15454 Alpha virt. eigenvalues -- 3.16471 3.17648 3.18018 3.18973 3.20132 Alpha virt. eigenvalues -- 3.20646 3.21372 3.22824 3.23542 3.24435 Alpha virt. eigenvalues -- 3.25725 3.27453 3.27727 3.29038 3.29500 Alpha virt. eigenvalues -- 3.30441 3.31242 3.32138 3.33016 3.33847 Alpha virt. eigenvalues -- 3.34731 3.34973 3.36294 3.37250 3.38178 Alpha virt. eigenvalues -- 3.39431 3.40023 3.40674 3.41861 3.42518 Alpha virt. eigenvalues -- 3.43073 3.43611 3.45018 3.45705 3.46304 Alpha virt. eigenvalues -- 3.47331 3.48284 3.49680 3.51042 3.51301 Alpha virt. eigenvalues -- 3.53444 3.53719 3.54628 3.55734 3.57341 Alpha virt. eigenvalues -- 3.57681 3.58204 3.59799 3.60770 3.61635 Alpha virt. eigenvalues -- 3.63237 3.64679 3.65339 3.66253 3.67014 Alpha virt. eigenvalues -- 3.67987 3.68822 3.69625 3.71505 3.71880 Alpha virt. eigenvalues -- 3.72284 3.74478 3.76013 3.76986 3.77507 Alpha virt. eigenvalues -- 3.78265 3.79956 3.80684 3.80992 3.82723 Alpha virt. eigenvalues -- 3.83930 3.84312 3.84581 3.85089 3.86809 Alpha virt. eigenvalues -- 3.89077 3.89454 3.90783 3.92541 3.92938 Alpha virt. eigenvalues -- 3.93311 3.94314 3.94377 3.95081 3.96411 Alpha virt. eigenvalues -- 3.97206 3.98413 3.98633 4.00655 4.01353 Alpha virt. eigenvalues -- 4.03446 4.03929 4.06926 4.07384 4.09064 Alpha virt. eigenvalues -- 4.09996 4.10524 4.12722 4.13182 4.14208 Alpha virt. eigenvalues -- 4.15308 4.17136 4.18624 4.20651 4.21351 Alpha virt. eigenvalues -- 4.23027 4.26096 4.27490 4.29956 4.30469 Alpha virt. eigenvalues -- 4.30991 4.35212 4.36135 4.38301 4.40102 Alpha virt. eigenvalues -- 4.41159 4.42033 4.45532 4.46885 4.50104 Alpha virt. eigenvalues -- 4.54163 4.56187 4.58365 4.61663 4.64562 Alpha virt. eigenvalues -- 4.66219 4.68430 4.69741 4.71168 4.74915 Alpha virt. eigenvalues -- 4.76079 4.83914 4.88838 4.95678 4.99459 Alpha virt. eigenvalues -- 5.00676 5.02441 5.05176 5.07690 5.09182 Alpha virt. eigenvalues -- 5.13114 5.14462 5.16155 5.18297 5.19306 Alpha virt. eigenvalues -- 5.23689 5.24241 5.26646 5.27514 5.29172 Alpha virt. eigenvalues -- 5.31517 5.34445 5.35766 5.36569 5.38487 Alpha virt. eigenvalues -- 5.39080 5.40603 5.40923 5.43872 5.44631 Alpha virt. eigenvalues -- 5.44733 5.47206 5.48389 5.48810 5.50445 Alpha virt. eigenvalues -- 5.50755 5.52164 5.52628 5.54117 5.55157 Alpha virt. eigenvalues -- 5.55496 5.57883 5.59136 5.59405 5.60314 Alpha virt. eigenvalues -- 5.61366 5.62722 5.64119 5.65749 5.66477 Alpha virt. eigenvalues -- 5.68055 5.68321 5.69891 5.71499 5.72493 Alpha virt. eigenvalues -- 5.73078 5.75155 5.75760 5.76889 5.78518 Alpha virt. eigenvalues -- 5.79451 5.80609 5.81502 5.82880 5.85178 Alpha virt. eigenvalues -- 5.86559 5.87236 5.87588 5.88284 5.89393 Alpha virt. eigenvalues -- 5.90014 5.90798 5.91653 5.92082 5.92906 Alpha virt. eigenvalues -- 5.93328 5.93778 5.95072 5.96119 5.97426 Alpha virt. eigenvalues -- 5.98132 5.98743 5.98890 6.00818 6.01217 Alpha virt. eigenvalues -- 6.01668 6.02511 6.03745 6.04788 6.05117 Alpha virt. eigenvalues -- 6.05878 6.06070 6.08232 6.08845 6.10071 Alpha virt. eigenvalues -- 6.10631 6.11207 6.11498 6.12666 6.13329 Alpha virt. eigenvalues -- 6.13509 6.14363 6.14927 6.15623 6.17032 Alpha virt. eigenvalues -- 6.17967 6.18373 6.19539 6.20209 6.20529 Alpha virt. eigenvalues -- 6.22117 6.22194 6.22935 6.23981 6.24373 Alpha virt. eigenvalues -- 6.24732 6.25976 6.27088 6.27235 6.28443 Alpha virt. eigenvalues -- 6.29092 6.30022 6.30630 6.30910 6.32624 Alpha virt. eigenvalues -- 6.33223 6.34641 6.35518 6.35869 6.36357 Alpha virt. eigenvalues -- 6.37723 6.39214 6.39390 6.40689 6.41521 Alpha virt. eigenvalues -- 6.41962 6.44830 6.45207 6.46726 6.47386 Alpha virt. eigenvalues -- 6.49730 6.50390 6.52097 6.52580 6.53687 Alpha virt. eigenvalues -- 6.54312 6.55637 6.56465 6.58010 6.58696 Alpha virt. eigenvalues -- 6.59485 6.60165 6.62139 6.63368 6.65143 Alpha virt. eigenvalues -- 6.65551 6.66802 6.68136 6.69438 6.70021 Alpha virt. eigenvalues -- 6.70718 6.72159 6.72511 6.74952 6.75569 Alpha virt. eigenvalues -- 6.77170 6.78232 6.78908 6.80011 6.81601 Alpha virt. eigenvalues -- 6.83157 6.83415 6.85065 6.85712 6.86905 Alpha virt. eigenvalues -- 6.88751 6.89420 6.90052 6.91212 6.91539 Alpha virt. eigenvalues -- 6.93596 6.94850 6.95502 6.96439 6.97356 Alpha virt. eigenvalues -- 6.98274 6.98818 6.99668 7.01088 7.02197 Alpha virt. eigenvalues -- 7.02549 7.03891 7.05171 7.06776 7.07562 Alpha virt. eigenvalues -- 7.08616 7.10479 7.10857 7.11610 7.11769 Alpha virt. eigenvalues -- 7.12665 7.13755 7.15260 7.16177 7.16502 Alpha virt. eigenvalues -- 7.17568 7.19162 7.20156 7.21508 7.23307 Alpha virt. eigenvalues -- 7.23661 7.25828 7.25906 7.28287 7.29271 Alpha virt. eigenvalues -- 7.31030 7.32242 7.33415 7.34452 7.35893 Alpha virt. eigenvalues -- 7.36610 7.36763 7.37303 7.37979 7.39641 Alpha virt. eigenvalues -- 7.40133 7.41001 7.42699 7.44054 7.45664 Alpha virt. eigenvalues -- 7.46065 7.48226 7.48765 7.49556 7.49733 Alpha virt. eigenvalues -- 7.50207 7.51776 7.52837 7.53621 7.54368 Alpha virt. eigenvalues -- 7.55418 7.57501 7.57845 7.58267 7.60788 Alpha virt. eigenvalues -- 7.61675 7.62573 7.64830 7.65913 7.66163 Alpha virt. eigenvalues -- 7.67526 7.67981 7.70062 7.70619 7.71244 Alpha virt. eigenvalues -- 7.72394 7.73982 7.74360 7.75474 7.76654 Alpha virt. eigenvalues -- 7.77331 7.78528 7.78843 7.80819 7.82145 Alpha virt. eigenvalues -- 7.82497 7.83509 7.84392 7.85442 7.86932 Alpha virt. eigenvalues -- 7.87881 7.88008 7.89455 7.91057 7.91513 Alpha virt. eigenvalues -- 7.92334 7.92821 7.94055 7.94585 7.96013 Alpha virt. eigenvalues -- 7.96944 7.97652 7.98820 7.99591 8.00496 Alpha virt. eigenvalues -- 8.01569 8.02063 8.02835 8.03482 8.04049 Alpha virt. eigenvalues -- 8.05903 8.06481 8.07821 8.08323 8.09059 Alpha virt. eigenvalues -- 8.09917 8.10677 8.11208 8.12108 8.13302 Alpha virt. eigenvalues -- 8.14397 8.14944 8.15574 8.16448 8.17249 Alpha virt. eigenvalues -- 8.18221 8.20618 8.21391 8.21672 8.23480 Alpha virt. eigenvalues -- 8.24510 8.25066 8.25873 8.26979 8.27780 Alpha virt. eigenvalues -- 8.28002 8.29415 8.30409 8.30990 8.31698 Alpha virt. eigenvalues -- 8.32948 8.33611 8.34887 8.36507 8.37344 Alpha virt. eigenvalues -- 8.37762 8.38992 8.39155 8.40345 8.41816 Alpha virt. eigenvalues -- 8.43354 8.44038 8.45049 8.45933 8.46253 Alpha virt. eigenvalues -- 8.47287 8.48436 8.50392 8.51191 8.51486 Alpha virt. eigenvalues -- 8.52771 8.52914 8.54953 8.55497 8.56378 Alpha virt. eigenvalues -- 8.57303 8.57957 8.59111 8.59236 8.60795 Alpha virt. eigenvalues -- 8.61438 8.61832 8.63303 8.64576 8.65234 Alpha virt. eigenvalues -- 8.66096 8.67984 8.68283 8.69587 8.70359 Alpha virt. eigenvalues -- 8.71685 8.72514 8.74545 8.75738 8.77059 Alpha virt. eigenvalues -- 8.77781 8.78022 8.79581 8.79791 8.81143 Alpha virt. eigenvalues -- 8.82371 8.82694 8.84772 8.86455 8.87177 Alpha virt. eigenvalues -- 8.88446 8.89306 8.90484 8.91140 8.92893 Alpha virt. eigenvalues -- 8.93118 8.93841 8.95071 8.96250 8.96844 Alpha virt. eigenvalues -- 8.98354 8.98600 9.00488 9.00828 9.02239 Alpha virt. eigenvalues -- 9.02510 9.03633 9.04866 9.05568 9.06091 Alpha virt. eigenvalues -- 9.07217 9.08234 9.08916 9.10878 9.12468 Alpha virt. eigenvalues -- 9.14070 9.14528 9.15770 9.16657 9.17156 Alpha virt. eigenvalues -- 9.19378 9.20887 9.21349 9.21802 9.22688 Alpha virt. eigenvalues -- 9.24238 9.25532 9.26888 9.29311 9.30079 Alpha virt. eigenvalues -- 9.30357 9.32894 9.33545 9.34970 9.35933 Alpha virt. eigenvalues -- 9.38271 9.39336 9.40947 9.41671 9.43528 Alpha virt. eigenvalues -- 9.45354 9.47564 9.50271 9.53295 9.53680 Alpha virt. eigenvalues -- 9.60263 9.61629 9.63610 9.66992 9.67739 Alpha virt. eigenvalues -- 9.74608 9.75703 9.79827 9.82167 9.84547 Alpha virt. eigenvalues -- 9.85522 9.86955 9.87662 9.88880 9.90549 Alpha virt. eigenvalues -- 9.91353 9.93443 9.95524 9.97581 9.98253 Alpha virt. eigenvalues -- 9.99058 10.01167 10.03301 10.04506 10.06822 Alpha virt. eigenvalues -- 10.08042 10.11026 10.12775 10.13906 10.15054 Alpha virt. eigenvalues -- 10.16219 10.17632 10.18205 10.19129 10.20894 Alpha virt. eigenvalues -- 10.22565 10.23873 10.24973 10.25767 10.26608 Alpha virt. eigenvalues -- 10.28685 10.31162 10.32856 10.33905 10.35062 Alpha virt. eigenvalues -- 10.36055 10.38346 10.40118 10.41712 10.44131 Alpha virt. eigenvalues -- 10.45229 10.46395 10.48722 10.49444 10.52410 Alpha virt. eigenvalues -- 10.53432 10.53991 10.57102 10.57950 10.59489 Alpha virt. eigenvalues -- 10.61816 10.62989 10.68136 10.69349 10.70627 Alpha virt. eigenvalues -- 10.73414 10.75092 10.76087 10.79929 10.82864 Alpha virt. eigenvalues -- 10.84219 10.86776 10.90555 10.98684 11.04459 Alpha virt. eigenvalues -- 11.07778 11.08508 11.14734 11.17685 11.22118 Alpha virt. eigenvalues -- 11.30177 11.32273 11.34974 11.38200 11.40670 Alpha virt. eigenvalues -- 11.44748 11.47752 11.49864 11.54182 11.62643 Alpha virt. eigenvalues -- 11.63476 11.66016 11.69470 11.74191 11.76306 Alpha virt. eigenvalues -- 11.80489 11.81379 11.86792 11.87894 11.89252 Alpha virt. eigenvalues -- 11.90154 12.11540 12.13610 12.16714 12.18655 Alpha virt. eigenvalues -- 12.19275 12.26857 12.29777 12.30663 12.39627 Alpha virt. eigenvalues -- 12.40247 12.45042 12.46453 12.49443 12.53139 Alpha virt. eigenvalues -- 12.55886 12.91044 13.28601 13.59600 13.81040 Alpha virt. eigenvalues -- 13.93141 14.09073 14.12863 14.29248 23.18398 Alpha virt. eigenvalues -- 23.82898 24.01317 24.42612 25.21724 25.78260 Alpha virt. eigenvalues -- 26.11055 26.29415 32.27152 32.91108 33.02405 Alpha virt. eigenvalues -- 33.24113 33.54212 41.79801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.944601 -0.037884 0.037072 -0.062084 0.007502 0.041835 2 C -0.037884 7.092228 -0.508014 -0.020307 -0.177021 -0.321716 3 C 0.037072 -0.508014 4.974582 -0.071071 0.832060 0.461989 4 C -0.062084 -0.020307 -0.071071 4.150145 -0.003693 0.466114 5 O 0.007502 -0.177021 0.832060 -0.003693 8.038139 -0.209168 6 N 0.041835 -0.321716 0.461989 0.466114 -0.209168 6.849720 7 H -0.009839 0.059199 -0.035963 -0.025649 0.030907 0.272089 8 N 0.003374 -0.010962 0.002237 0.456006 -0.000094 -0.121683 9 H 0.001481 -0.000972 -0.000562 -0.032976 -0.000120 0.000274 10 H 0.003017 0.001002 0.000020 -0.018598 0.000038 0.012376 11 N 0.439806 -0.067660 -0.039390 0.651405 0.000974 -0.161294 12 N 0.456846 -0.088733 0.011010 -0.002095 -0.000016 0.001673 13 H -0.036651 0.017521 0.000891 0.001735 0.000024 0.000784 14 N -0.091145 0.349265 -0.066420 -0.000039 -0.009158 0.002998 15 C -0.034083 -0.088258 -0.010273 -0.000752 -0.003999 -0.001823 16 H 0.000733 0.007291 -0.002329 0.000026 -0.000975 -0.000085 17 H 0.019483 0.036693 0.006173 0.000231 -0.000529 0.001327 18 H -0.006761 -0.036376 0.013836 -0.000246 0.019305 -0.000385 19 C -0.037524 0.005429 -0.002397 0.000019 -0.000191 0.000727 20 H 0.013206 -0.000298 -0.000067 0.000055 -0.000001 -0.000035 21 H 0.000028 0.002029 0.000180 -0.000045 -0.000011 0.000013 22 C -0.005410 -0.020790 -0.007725 -0.000279 -0.001089 -0.000504 23 C -0.005007 -0.016612 0.005350 0.000033 0.000616 0.000016 24 H -0.000588 0.000894 0.000058 0.000008 0.000009 0.000010 25 H -0.000152 -0.000119 0.000978 0.000063 0.000309 0.000135 26 H 0.002303 -0.002798 -0.001837 0.000571 0.000014 0.000033 27 H 0.000994 0.002908 0.001205 -0.000006 0.000146 0.000021 7 8 9 10 11 12 1 C -0.009839 0.003374 0.001481 0.003017 0.439806 0.456846 2 C 0.059199 -0.010962 -0.000972 0.001002 -0.067660 -0.088733 3 C -0.035963 0.002237 -0.000562 0.000020 -0.039390 0.011010 4 C -0.025649 0.456006 -0.032976 -0.018598 0.651405 -0.002095 5 O 0.030907 -0.000094 -0.000120 0.000038 0.000974 -0.000016 6 N 0.272089 -0.121683 0.000274 0.012376 -0.161294 0.001673 7 H 0.505184 -0.006123 0.000953 -0.000212 0.009666 -0.000055 8 N -0.006123 6.415041 0.392574 0.350460 -0.122727 0.000370 9 H 0.000953 0.392574 0.476103 -0.031756 0.004522 0.000039 10 H -0.000212 0.350460 -0.031756 0.477388 0.009252 -0.000343 11 N 0.009666 -0.122727 0.004522 0.009252 6.831132 -0.132156 12 N -0.000055 0.000370 0.000039 -0.000343 -0.132156 6.532901 13 H -0.000050 -0.000529 0.000019 0.000382 0.007427 0.358960 14 N -0.000110 -0.000043 -0.000016 -0.000024 0.023957 -0.029855 15 C 0.000105 -0.000035 -0.000002 0.000000 0.001628 0.006256 16 H 0.000004 0.000000 0.000000 0.000000 0.000089 -0.000476 17 H -0.000065 0.000024 0.000003 0.000003 -0.002615 0.000733 18 H -0.000054 -0.000009 -0.000004 -0.000001 0.000567 0.000016 19 C -0.000003 0.000045 0.000002 0.000004 -0.001741 0.394377 20 H 0.000001 0.000000 0.000000 -0.000002 0.000715 -0.047469 21 H 0.000003 -0.000008 -0.000001 0.000002 -0.000194 -0.066327 22 C 0.000078 0.000000 -0.000001 -0.000013 0.005160 -0.084772 23 C -0.000019 0.000004 0.000001 0.000000 -0.000524 0.010986 24 H 0.000000 0.000000 0.000000 0.000000 -0.000125 0.000246 25 H -0.000010 0.000001 0.000000 0.000000 -0.000248 0.001337 26 H -0.000006 -0.000010 0.000000 0.000003 0.000684 0.007811 27 H -0.000005 0.000000 0.000000 0.000000 0.000111 0.006628 13 14 15 16 17 18 1 C -0.036651 -0.091145 -0.034083 0.000733 0.019483 -0.006761 2 C 0.017521 0.349265 -0.088258 0.007291 0.036693 -0.036376 3 C 0.000891 -0.066420 -0.010273 -0.002329 0.006173 0.013836 4 C 0.001735 -0.000039 -0.000752 0.000026 0.000231 -0.000246 5 O 0.000024 -0.009158 -0.003999 -0.000975 -0.000529 0.019305 6 N 0.000784 0.002998 -0.001823 -0.000085 0.001327 -0.000385 7 H -0.000050 -0.000110 0.000105 0.000004 -0.000065 -0.000054 8 N -0.000529 -0.000043 -0.000035 0.000000 0.000024 -0.000009 9 H 0.000019 -0.000016 -0.000002 0.000000 0.000003 -0.000004 10 H 0.000382 -0.000024 0.000000 0.000000 0.000003 -0.000001 11 N 0.007427 0.023957 0.001628 0.000089 -0.002615 0.000567 12 N 0.358960 -0.029855 0.006256 -0.000476 0.000733 0.000016 13 H 0.512553 -0.003064 -0.000072 -0.000045 0.000550 -0.000034 14 N -0.003064 6.589403 0.452894 -0.041594 -0.110386 -0.033044 15 C -0.000072 0.452894 4.822752 0.402517 0.268233 0.420477 16 H -0.000045 -0.041594 0.402517 0.612211 -0.055157 -0.016272 17 H 0.000550 -0.110386 0.268233 -0.055157 0.865290 -0.057143 18 H -0.000034 -0.033044 0.420477 -0.016272 -0.057143 0.576564 19 C -0.029322 -0.094222 -0.036443 -0.002911 0.023318 -0.002374 20 H -0.009145 0.011116 0.002094 0.000154 -0.002879 0.000156 21 H -0.000564 -0.007182 -0.012021 0.001193 0.008469 -0.000369 22 C 0.000796 0.411757 -0.050606 -0.002102 -0.010552 0.005309 23 C -0.000244 -0.056993 0.007790 0.002248 -0.001658 -0.000453 24 H 0.000185 0.006245 -0.001109 -0.000273 0.000408 -0.000009 25 H 0.000204 0.012119 -0.001016 -0.000655 0.001069 -0.000473 26 H -0.000361 0.001343 -0.000829 0.000058 0.000015 0.000023 27 H -0.000569 -0.035140 -0.009629 0.007455 -0.001841 0.001126 19 20 21 22 23 24 1 C -0.037524 0.013206 0.000028 -0.005410 -0.005007 -0.000588 2 C 0.005429 -0.000298 0.002029 -0.020790 -0.016612 0.000894 3 C -0.002397 -0.000067 0.000180 -0.007725 0.005350 0.000058 4 C 0.000019 0.000055 -0.000045 -0.000279 0.000033 0.000008 5 O -0.000191 -0.000001 -0.000011 -0.001089 0.000616 0.000009 6 N 0.000727 -0.000035 0.000013 -0.000504 0.000016 0.000010 7 H -0.000003 0.000001 0.000003 0.000078 -0.000019 0.000000 8 N 0.000045 0.000000 -0.000008 0.000000 0.000004 0.000000 9 H 0.000002 0.000000 -0.000001 -0.000001 0.000001 0.000000 10 H 0.000004 -0.000002 0.000002 -0.000013 0.000000 0.000000 11 N -0.001741 0.000715 -0.000194 0.005160 -0.000524 -0.000125 12 N 0.394377 -0.047469 -0.066327 -0.084772 0.010986 0.000246 13 H -0.029322 -0.009145 -0.000564 0.000796 -0.000244 0.000185 14 N -0.094222 0.011116 -0.007182 0.411757 -0.056993 0.006245 15 C -0.036443 0.002094 -0.012021 -0.050606 0.007790 -0.001109 16 H -0.002911 0.000154 0.001193 -0.002102 0.002248 -0.000273 17 H 0.023318 -0.002879 0.008469 -0.010552 -0.001658 0.000408 18 H -0.002374 0.000156 -0.000369 0.005309 -0.000453 -0.000009 19 C 4.871854 0.340033 0.428648 0.259065 -0.073669 0.009707 20 H 0.340033 0.640718 -0.054156 0.031096 -0.012033 0.000196 21 H 0.428648 -0.054156 0.708494 -0.088432 0.016401 -0.000347 22 C 0.259065 0.031096 -0.088432 4.827695 0.357700 -0.036401 23 C -0.073669 -0.012033 0.016401 0.357700 4.938221 0.373863 24 H 0.009707 0.000196 -0.000347 -0.036401 0.373863 0.605141 25 H 0.020339 -0.001609 -0.000247 -0.050912 0.369140 -0.009188 26 H -0.003288 -0.000304 0.000574 -0.040056 0.400151 -0.023601 27 H -0.051270 -0.001655 -0.000705 0.404881 -0.028612 -0.005481 25 26 27 1 C -0.000152 0.002303 0.000994 2 C -0.000119 -0.002798 0.002908 3 C 0.000978 -0.001837 0.001205 4 C 0.000063 0.000571 -0.000006 5 O 0.000309 0.000014 0.000146 6 N 0.000135 0.000033 0.000021 7 H -0.000010 -0.000006 -0.000005 8 N 0.000001 -0.000010 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000003 0.000000 11 N -0.000248 0.000684 0.000111 12 N 0.001337 0.007811 0.006628 13 H 0.000204 -0.000361 -0.000569 14 N 0.012119 0.001343 -0.035140 15 C -0.001016 -0.000829 -0.009629 16 H -0.000655 0.000058 0.007455 17 H 0.001069 0.000015 -0.001841 18 H -0.000473 0.000023 0.001126 19 C 0.020339 -0.003288 -0.051270 20 H -0.001609 -0.000304 -0.001655 21 H -0.000247 0.000574 -0.000705 22 C -0.050912 -0.040056 0.404881 23 C 0.369140 0.400151 -0.028612 24 H -0.009188 -0.023601 -0.005481 25 H 0.589809 -0.018037 -0.006690 26 H -0.018037 0.586462 0.008476 27 H -0.006690 0.008476 0.591163 Mulliken atomic charges: 1 1 C 0.354849 2 C -0.175938 3 C 0.398406 4 C 0.511431 5 O -0.523977 6 N -0.295440 7 H 0.199977 8 N -0.357913 9 H 0.190441 10 H 0.197002 11 N -0.458421 12 N -0.337890 13 H 0.178620 14 N -0.282661 15 C -0.133796 16 H 0.088896 17 H 0.010803 18 H 0.116630 19 C -0.018210 20 H 0.090115 21 H 0.064574 22 C 0.096106 23 C -0.286696 24 H 0.080151 25 H 0.093851 26 H 0.082607 27 H 0.116485 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.354849 2 C -0.175938 3 C 0.398406 4 C 0.511431 5 O -0.523977 6 N -0.095464 7 H 0.000000 8 N 0.029530 9 H 0.000000 10 H 0.000000 11 N -0.458421 12 N -0.159269 13 H 0.000000 14 N -0.282661 15 C 0.082532 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.136479 20 H 0.000000 21 H 0.000000 22 C 0.212591 23 C -0.030087 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2579.1267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4985 Y= -5.1727 Z= -1.9092 Tot= 6.0535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6909 YY= -92.6597 ZZ= -85.4558 XY= -2.1943 XZ= 0.0307 YZ= -1.1644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.9112 YY= -16.0575 ZZ= -8.8537 XY= -2.1943 XZ= 0.0307 YZ= -1.1644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.3916 YYY= -58.9118 ZZZ= -0.3537 XYY= 4.2124 XXY= -4.6032 XXZ= -9.0541 XZZ= -0.4839 YZZ= 0.9174 YYZ= -14.6573 XYZ= -3.6832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1492.5531 YYYY= -1013.2433 ZZZZ= -394.2051 XXXY= 9.4148 XXXZ= 29.1739 YYYX= 21.8124 YYYZ= -2.7228 ZZZX= -3.5755 ZZZY= 8.5347 XXYY= -447.7440 XXZZ= -427.9371 YYZZ= -227.1140 XXYZ= 19.7943 YYXZ= 1.4912 ZZXY= -4.3803 N-N= 9.628893534451D+02 E-N=-3.470163980795D+03 KE= 6.591946769331D+02 Merz-Kollman atomic radii used. ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -0.214637 -0.882866 -0.253118 Atomic Center 2 is at 0.126346 0.438890 -0.067545 Atomic Center 3 is at -0.912835 1.371971 0.199962 Atomic Center 4 is at -2.430747 -0.504952 0.002493 Atomic Center 5 is at -0.816527 2.564924 0.403483 Atomic Center 6 is at -2.192241 0.807512 0.192989 Atomic Center 7 is at -2.945507 1.438332 0.399010 Atomic Center 8 is at -3.712287 -0.915857 0.084868 Atomic Center 9 is at -4.449449 -0.253860 -0.032798 Atomic Center 10 is at -3.893292 -1.847397 -0.223588 Atomic Center 11 is at -1.489737 -1.364513 -0.218285 Atomic Center 12 is at 0.737566 -1.814897 -0.435092 Atomic Center 13 is at 0.433613 -2.748703 -0.614867 Atomic Center 14 is at 1.484817 0.871234 -0.072711 Atomic Center 15 is at 1.851176 1.620993 -1.262432 Atomic Center 16 is at 2.847969 2.032168 -1.138765 Atomic Center 17 is at 1.835125 1.024826 -2.177724 Atomic Center 18 is at 1.162030 2.445853 -1.382786 Atomic Center 19 is at 2.130443 -1.454106 -0.574008 Atomic Center 20 is at 2.741589 -2.287262 -0.245328 Atomic Center 21 is at 2.379092 -1.257772 -1.615140 Atomic Center 22 is at 2.413577 -0.200212 0.268883 Atomic Center 23 is at 2.382332 -0.491792 1.767895 Atomic Center 24 is at 3.123321 -1.243372 2.025410 Atomic Center 25 is at 2.603536 0.414463 2.319833 Atomic Center 26 is at 1.412386 -0.853139 2.088564 Atomic Center 27 is at 3.411042 0.144560 0.015159 1115 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00175 RRMS= 0.06814: Charge= 0.00000 Dipole= -2.4240 -5.1626 -1.9921 Tot= 6.0413 1 1 C 0.488469 2 C -0.224233 3 C 0.750542 4 C 0.970747 5 O -0.688282 6 N -0.764904 7 H 0.417809 8 N -0.899327 9 H 0.394116 10 H 0.408928 11 N -0.886986 12 N -0.260512 13 H 0.300736 14 N -0.291660 15 C -0.390666 16 H 0.136519 17 H 0.107760 18 H 0.174102 19 C -0.252584 20 H 0.119280 21 H 0.098366 22 C 0.350757 23 C -0.498180 24 H 0.117126 25 H 0.123765 26 H 0.133699 27 H 0.064612 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.708074 2 Atom -14.778388 3 Atom -14.702473 4 Atom -14.649983 5 Atom -22.452907 6 Atom -18.347853 7 Atom -0.985729 8 Atom -18.348269 9 Atom -0.979667 10 Atom -0.996237 11 Atom -18.420670 12 Atom -18.370117 13 Atom -1.018361 14 Atom -18.408662 15 Atom -14.775842 16 Atom -1.140720 17 Atom -1.143463 18 Atom -1.153252 19 Atom -14.733921 20 Atom -1.105803 21 Atom -1.120060 22 Atom -14.741464 23 Atom -14.795018 24 Atom -1.130635 25 Atom -1.144128 26 Atom -1.140040 27 Atom -1.123960 ----------------------------------------------------------------- 1\1\GINC-LC15\SP\RB3LYP\CC-pVQZ\C8H13N5O1\HXA224\30-Oct-2004\0\\# B3LY P/CC-PVQZ SCRF=(IEFPCM,READ) GUESS=READ GEOM=CHECKPOINT POP=MK\\mehpte -energy\\0,1\C,0,-0.0395036676,-0.2496736227,-0.908676237\C,0,-0.00932 9601,-0.0680215431,0.4565485106\C,0,1.2517598093,0.1330477255,1.082105 8238\C,0,2.2079308309,-0.1102159492,-1.1297824175\O,0,1.4845145605,0.3 224923114,2.25844245\N,0,2.3346055004,0.0714136025,0.1993898863\H,0,3. 2373332815,0.2299689651,0.6089414734\N,0,3.3380123836,-0.0851197693,-1 .8648060581\H,0,4.2166433048,-0.2495006477,-1.4215446698\H,0,3.2503918 577,-0.3876307195,-2.8116343929\N,0,1.0632289171,-0.270633987,-1.71030 97796\N,0,-1.2121014685,-0.3696560848,-1.5560601359\H,0,-1.1752219085, -0.5497224999,-2.5373431181\N,0,-1.2038338567,-0.0125306638,1.23273829 64\C,0,-1.4205585434,-1.1941465483,2.05042289\H,0,-2.2656178948,-1.027 6077311,2.7107973133\H,0,-1.6100398406,-2.0997134246,1.4694936304\H,0, -0.5453170326,-1.3613667381,2.6634415326\C,0,-2.4655828286,-0.44491369 98,-0.8400314898\H,0,-3.2570671981,-0.0733895037,-1.4812814458\H,0,-2. 7073213415,-1.4753616818,-0.5869140708\C,0,-2.3634574122,0.3913548457, 0.4457006473\C,0,-2.3324613244,1.891331094,0.1590920644\H,0,-3.2311614 393,2.1969559571,-0.3692836509\H,0,-2.2775821967,2.4393812235,1.092630 4282\H,0,-1.4770193535,2.1690820875,-0.4452817222\H,0,-3.2463006305,0. 1820807258,1.0414948786\\Version=IA32L-G03RevC.02\State=1-A\HF=-662.00 0816\RMSD=6.101e-06\Dipole=0.3704476,-0.7671937,-2.2240335\PG=C01 [X(C 8H13N5O1)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 1 days 2 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 792 Int= 0 D2E= 0 Chk= 69 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 30 19:37:07 2004.