Entering Link 1 = C:\G09W\l1.exe PID= 3180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_6- 31GDP_FREQ2.chk ---------------------------------------------------------------------- # rhf/6-31+g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=connecti vity ---------------------------------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=1,16=1,25=1,30=1,70=2,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------- NH3 Frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.32778 0.10309 0.00877 H 0.67064 -0.83609 0.00877 H 0.67066 0.57268 0.82212 H 0.67066 0.57268 -0.80458 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327779 0.103093 0.008771 2 1 0 0.670645 -0.836088 0.008770 3 1 0 0.670663 0.572677 0.822120 4 1 0 0.670661 0.572676 -0.804579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999808 0.000000 3 H 0.999808 1.626701 0.000000 4 H 0.999807 1.626699 1.626699 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 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 7 0 0.102863 0.000000 0.000000 2 1 0 -0.240016 0.939176 0.000000 3 1 0 -0.240013 -0.469589 0.813350 4 1 0 -0.240014 -0.469588 -0.813349 --------------------------------------------------------------------- Rotational constants (GHZ): 310.8566575 310.8557579 189.5034938 Standard basis: 6-31+G(d,p) (6D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0907785743 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 34 NBsUse= 34 1.00D-06 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_6-31GDP_FREQ2.chk B after Tr= 0.813792 0.194826 -0.016576 Rot= 0.000007 0.000001 0.000000 1.000000 Ang= 180.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1019402. SCF Done: E(RHF) = -56.2009118587 A.U. after 1 cycles Convg = 0.1727D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.54756 -1.14817 -0.63888 -0.63888 -0.42153 Alpha virt. eigenvalues -- 0.11477 0.16867 0.16867 0.20379 0.35777 Alpha virt. eigenvalues -- 0.35777 0.39698 1.06269 1.06269 1.14093 Alpha virt. eigenvalues -- 1.18753 1.18753 1.32372 1.35507 1.69173 Alpha virt. eigenvalues -- 1.69173 2.18336 2.38382 2.56651 2.56651 Alpha virt. eigenvalues -- 2.76546 2.76546 3.09200 3.33729 3.33729 Alpha virt. eigenvalues -- 3.69560 3.82119 3.82119 4.38999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.54756 -1.14817 -0.63888 -0.63888 -0.42153 1 1 N 1S 0.99500 -0.20025 0.00000 0.00000 -0.05555 2 2S 0.02480 0.41078 0.00000 0.00000 0.13953 3 2PX -0.00151 -0.07465 0.00000 0.00000 0.55612 4 2PY 0.00000 0.00000 0.39459 0.25601 0.00000 5 2PZ 0.00000 0.00000 -0.25601 0.39459 0.00000 6 3S -0.00144 0.42629 0.00000 0.00000 0.19918 7 3PX 0.00082 -0.03939 0.00000 0.00000 0.44144 8 3PY 0.00000 0.00000 0.21562 0.13990 0.00000 9 3PZ 0.00000 0.00000 -0.13990 0.21562 0.00000 10 4S -0.00017 0.01939 0.00000 0.00000 -0.01793 11 4PX -0.00008 -0.00467 0.00000 0.00000 0.10912 12 4PY 0.00000 0.00000 0.00322 0.00209 0.00000 13 4PZ 0.00000 0.00000 -0.00209 0.00322 0.00000 14 5XX -0.00330 -0.00623 0.00000 0.00000 -0.01969 15 5YY -0.00322 -0.00051 0.01401 0.00909 0.01007 16 5ZZ -0.00322 -0.00051 -0.01401 -0.00909 0.01007 17 5XY 0.00000 0.00000 -0.02436 -0.01580 0.00000 18 5XZ 0.00000 0.00000 0.01580 -0.02436 0.00000 19 5YZ 0.00000 0.00000 0.01049 -0.01617 0.00000 20 2 H 1S 0.00005 0.14578 0.23725 0.15393 -0.06350 21 2S 0.00054 0.00541 0.14302 0.09279 -0.01559 22 3PX -0.00011 0.00520 0.00704 0.00457 0.01518 23 3PY 0.00028 -0.01872 -0.01155 -0.00750 0.00749 24 3PZ 0.00000 0.00000 -0.00623 0.00961 0.00000 25 3 H 1S 0.00005 0.14578 -0.25193 0.12850 -0.06350 26 2S 0.00054 0.00541 -0.15187 0.07746 -0.01559 27 3PX -0.00011 0.00520 -0.00748 0.00381 0.01518 28 3PY -0.00014 0.00936 -0.00163 0.01196 -0.00375 29 3PZ 0.00024 -0.01621 0.01323 -0.00032 0.00649 30 4 H 1S 0.00005 0.14578 0.01468 -0.28243 -0.06350 31 2S 0.00054 0.00541 0.00885 -0.17025 -0.01559 32 3PX -0.00011 0.00520 0.00044 -0.00838 0.01518 33 3PY -0.00014 0.00936 0.01026 -0.00636 -0.00375 34 3PZ -0.00024 0.01621 -0.00510 -0.01221 -0.00649 6 7 8 9 10 V V V V V Eigenvalues -- 0.11477 0.16867 0.16867 0.20379 0.35777 1 1 N 1S 0.06737 0.00000 0.00000 0.05086 0.00000 2 2S -0.10293 0.00000 0.00000 -0.04416 0.00000 3 2PX 0.10847 0.00000 0.00000 -0.16666 0.00000 4 2PY 0.00000 -0.11713 -0.07088 0.00000 -0.25249 5 2PZ 0.00000 0.07088 -0.11713 0.00000 0.12908 6 3S -0.47934 0.00000 0.00000 -0.64856 0.00000 7 3PX 0.04577 0.00000 0.00000 -0.44328 0.00000 8 3PY 0.00000 -0.23359 -0.14135 0.00000 -1.08025 9 3PZ 0.00000 0.14135 -0.23359 0.00000 0.55224 10 4S 1.96697 0.00000 0.00000 0.36192 0.00000 11 4PX -0.53993 0.00000 0.00000 1.18930 0.00000 12 4PY 0.00000 1.18566 0.71748 0.00000 -0.58487 13 4PZ 0.00000 -0.71748 1.18566 0.00000 0.29899 14 5XX 0.01882 0.00000 0.00000 0.03339 0.00000 15 5YY 0.02589 -0.00933 -0.00564 0.02432 0.00538 16 5ZZ 0.02589 0.00933 0.00564 0.02432 -0.00538 17 5XY 0.00000 0.01147 0.00694 0.00000 0.01098 18 5XZ 0.00000 -0.00694 0.01147 0.00000 -0.00562 19 5YZ 0.00000 -0.00652 0.01077 0.00000 0.00318 20 2 H 1S 0.01795 -0.01383 -0.00837 0.01320 0.10572 21 2S -0.42713 -0.39377 -0.23828 0.16976 1.97303 22 3PX -0.00333 -0.00079 -0.00048 0.00177 -0.00019 23 3PY 0.01884 0.00535 0.00324 0.00491 -0.01393 24 3PZ 0.00000 -0.00212 0.00351 0.00000 0.00414 25 3 H 1S 0.01795 0.01416 -0.00779 0.01320 -0.09966 26 2S -0.42713 0.40324 -0.22187 0.16976 -1.86002 27 3PX -0.00333 0.00081 -0.00044 0.00177 0.00018 28 3PY -0.00942 0.00445 0.00160 -0.00246 -0.01084 29 3PZ 0.01632 -0.00376 0.00441 0.00426 0.00890 30 4 H 1S 0.01795 -0.00033 0.01616 0.01320 -0.00606 31 2S -0.42713 -0.00947 0.46016 0.16976 -0.11301 32 3PX -0.00333 -0.00002 0.00092 0.00177 0.00001 33 3PY -0.00942 0.00348 0.00320 -0.00246 -0.00826 34 3PZ -0.01632 -0.00216 0.00538 -0.00426 0.00385 11 12 13 14 15 V V V V V Eigenvalues -- 0.35777 0.39698 1.06269 1.06269 1.14093 1 1 N 1S 0.00000 -0.11642 0.00000 0.00000 0.01914 2 2S 0.00000 0.07903 0.00000 0.00000 0.04017 3 2PX 0.00000 -0.14694 0.00000 0.00000 -1.00718 4 2PY 0.12908 0.00000 -0.36029 -0.61982 0.00000 5 2PZ 0.25249 0.00000 -0.61982 0.36029 0.00000 6 3S 0.00002 2.43174 0.00000 0.00000 -0.60867 7 3PX -0.00001 -0.73637 0.00000 0.00000 1.58546 8 3PY 0.55224 -0.00001 0.79561 1.36873 0.00000 9 3PZ 1.08025 -0.00001 1.36872 -0.79561 0.00000 10 4S 0.00002 2.52925 0.00000 0.00000 -0.40306 11 4PX 0.00000 -0.44753 0.00000 0.00000 -0.52201 12 4PY 0.29899 0.00000 -0.34205 -0.58844 0.00000 13 4PZ 0.58487 -0.00001 -0.58844 0.34205 0.00000 14 5XX 0.00000 -0.01361 0.00000 0.00000 -0.04679 15 5YY -0.00275 -0.03996 -0.03235 -0.05565 -0.01657 16 5ZZ 0.00275 -0.03996 0.03235 0.05565 -0.01657 17 5XY -0.00562 0.00000 0.01562 0.02687 0.00000 18 5XZ -0.01098 0.00000 0.02687 -0.01562 0.00000 19 5YZ 0.00621 0.00000 0.06426 -0.03735 0.00000 20 2 H 1S -0.05405 -0.08031 -0.28041 -0.48240 0.11588 21 2S -1.00865 -2.03162 0.08366 0.14391 0.36468 22 3PX 0.00010 -0.00443 -0.01071 -0.01842 0.01681 23 3PY 0.00712 0.00268 0.04327 0.07444 -0.04565 24 3PZ 0.00809 0.00000 0.03407 -0.01981 0.00000 25 3 H 1S -0.06453 -0.08031 -0.27757 0.48404 0.11588 26 2S -1.20439 -2.03162 0.08281 -0.14440 0.36468 27 3PX 0.00012 -0.00443 -0.01060 0.01848 0.01681 28 3PY 0.00236 -0.00134 0.00820 0.05432 0.02282 29 3PZ 0.01118 0.00232 0.05419 -0.05488 -0.03953 30 4 H 1S 0.11858 -0.08031 0.55798 -0.00164 0.11589 31 2S 2.21300 -2.03165 -0.16647 0.00049 0.36468 32 3PX -0.00022 -0.00443 0.02130 -0.00006 0.01681 33 3PY 0.00741 -0.00134 0.04315 0.03401 0.02282 34 3PZ 0.01376 -0.00232 0.07450 -0.01993 0.03953 16 17 18 19 20 V V V V V Eigenvalues -- 1.18753 1.18753 1.32372 1.35507 1.69173 1 1 N 1S 0.00000 0.00000 0.08981 -0.03171 0.00000 2 2S 0.00000 0.00000 0.47420 -1.63665 0.00000 3 2PX 0.00000 0.00000 0.14580 0.07956 0.00000 4 2PY 0.62228 -0.15423 0.00000 0.00000 0.01999 5 2PZ -0.15423 -0.62228 0.00000 0.00000 -0.01184 6 3S 0.00000 0.00001 -1.16145 4.32420 0.00000 7 3PX 0.00000 0.00000 -0.01315 -0.43775 0.00000 8 3PY -0.93655 0.23213 0.00000 0.00000 0.12227 9 3PZ 0.23212 0.93655 0.00000 0.00000 -0.07239 10 4S 0.00000 0.00001 1.26408 0.83517 0.00000 11 4PX 0.00000 0.00000 -0.18833 -0.39775 0.00000 12 4PY -0.45719 0.11331 0.00000 0.00000 -0.04679 13 4PZ 0.11331 0.45718 0.00000 0.00000 0.02770 14 5XX 0.00000 0.00000 -0.12941 -0.26421 0.00000 15 5YY -0.24399 0.06047 0.33032 -0.23471 0.26776 16 5ZZ 0.24399 -0.06047 0.33032 -0.23471 -0.26776 17 5XY 0.16981 -0.04209 0.00000 0.00000 0.47543 18 5XZ -0.04209 -0.16981 0.00000 0.00000 -0.28148 19 5YZ -0.06983 -0.28174 0.00000 0.00000 0.18305 20 2 H 1S -0.70704 0.17524 0.68920 0.23751 -0.08292 21 2S 1.82354 -0.45197 -0.72205 -1.54492 0.04247 22 3PX 0.08272 -0.02050 0.04415 -0.04361 0.25382 23 3PY -0.16726 0.04146 0.10842 0.07778 0.07705 24 3PZ -0.01929 -0.07783 0.00000 0.00000 0.12758 25 3 H 1S 0.50528 0.52470 0.68920 0.23751 0.08397 26 2S -1.30318 -1.35325 -0.72205 -1.54492 -0.04301 27 3PX -0.05911 -0.06138 0.04415 -0.04361 -0.25705 28 3PY -0.00974 -0.11023 -0.05421 -0.03889 -0.06736 29 3PZ 0.13240 0.07968 0.09389 0.06736 -0.12899 30 4 H 1S 0.20176 -0.69993 0.68920 0.23751 -0.00106 31 2S -0.52035 1.80520 -0.72205 -1.54493 0.00054 32 3PX -0.02360 0.08189 0.04415 -0.04361 0.00323 33 3PY 0.04286 0.10202 -0.05421 -0.03889 -0.21735 34 3PZ -0.07986 0.13229 -0.09389 -0.06736 0.12435 21 22 23 24 25 V V V V V Eigenvalues -- 1.69173 2.18336 2.38382 2.56651 2.56651 1 1 N 1S 0.00000 -0.06907 0.00000 0.00000 0.00000 2 2S 0.00000 -0.53632 0.00000 0.00000 0.00000 3 2PX 0.00000 0.01628 0.00000 0.00000 0.00000 4 2PY 0.01184 0.00000 0.00000 -0.09834 -0.05769 5 2PZ 0.01999 0.00000 0.00000 0.05769 -0.09833 6 3S 0.00000 1.72283 0.00000 0.00000 -0.00001 7 3PX 0.00000 -0.63554 0.00000 0.00000 0.00000 8 3PY 0.07239 0.00000 0.00000 0.67745 0.39741 9 3PZ 0.12227 0.00000 0.00000 -0.39741 0.67745 10 4S 0.00000 -0.00191 0.00000 0.00000 0.00000 11 4PX 0.00000 0.06420 0.00000 0.00000 0.00000 12 4PY -0.02770 0.00000 0.00000 -0.18187 -0.10669 13 4PZ -0.04679 0.00000 0.00000 0.10669 -0.18187 14 5XX 0.00000 -0.89583 0.00000 0.00000 0.00000 15 5YY 0.15853 0.25595 0.00000 0.25632 0.15036 16 5ZZ -0.15853 0.25595 0.00000 -0.25632 -0.15036 17 5XY 0.28148 0.00000 0.00000 -0.05567 -0.03266 18 5XZ 0.47543 0.00000 0.00000 0.03266 -0.05567 19 5YZ -0.30918 0.00000 0.00000 0.17362 -0.29597 20 2 H 1S -0.04909 -0.47300 0.00000 -0.46997 -0.27569 21 2S 0.02514 -0.21954 0.00000 0.10688 0.06270 22 3PX 0.15027 0.24664 0.00000 -0.39737 -0.23311 23 3PY 0.04562 -0.01964 0.00000 -0.36054 -0.21150 24 3PZ -0.21549 0.00000 0.58751 0.22417 -0.38214 25 3 H 1S -0.04726 -0.47300 0.00000 0.47374 -0.26915 26 2S 0.02421 -0.21954 0.00000 -0.10774 0.06121 27 3PX 0.14468 0.24664 0.00000 0.40056 -0.22758 28 3PY -0.21095 0.00982 -0.50880 -0.37125 -0.23036 29 3PZ -0.07108 -0.01701 -0.29375 0.20532 -0.37143 30 4 H 1S 0.09636 -0.47300 0.00000 -0.00378 0.54485 31 2S -0.04935 -0.21954 0.00000 0.00086 -0.12391 32 3PX -0.29495 0.24664 0.00000 -0.00319 0.46069 33 3PY 0.04239 0.00982 0.50880 -0.38223 -0.21165 34 3PZ 0.07891 0.01701 -0.29375 0.22402 -0.36045 26 27 28 29 30 V V V V V Eigenvalues -- 2.76546 2.76546 3.09200 3.33729 3.33729 1 1 N 1S 0.00000 0.00000 0.00616 0.00000 0.00000 2 2S 0.00000 0.00000 -0.09210 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.07353 0.00000 0.00000 4 2PY 0.21656 0.10720 0.00000 -0.02367 -0.04040 5 2PZ -0.10720 0.21656 0.00000 -0.04040 0.02367 6 3S 0.00000 0.00000 0.32807 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.58941 0.00000 0.00000 8 3PY -0.14580 -0.07217 0.00000 -0.21624 -0.36905 9 3PZ 0.07217 -0.14580 0.00000 -0.36905 0.21624 10 4S 0.00000 0.00000 0.29022 0.00000 0.00000 11 4PX 0.00000 0.00000 0.05726 0.00000 0.00000 12 4PY 0.19121 0.09465 0.00000 -0.00144 -0.00246 13 4PZ -0.09465 0.19121 0.00000 -0.00246 0.00144 14 5XX 0.00000 0.00000 0.73970 0.00000 0.00000 15 5YY -0.37419 -0.18523 -0.29874 0.32093 0.54773 16 5ZZ 0.37420 0.18523 -0.29874 -0.32093 -0.54773 17 5XY 0.57672 0.28549 0.00000 0.31132 0.53134 18 5XZ -0.28548 0.57672 0.00000 0.53134 -0.31133 19 5YZ -0.21389 0.43209 0.00000 -0.63246 0.37057 20 2 H 1S 0.46498 0.23017 0.01958 0.01543 0.02633 21 2S -0.42452 -0.21014 -0.26346 0.11947 0.20389 22 3PX -0.47315 -0.23422 0.58753 -0.19321 -0.32975 23 3PY 0.15033 0.07442 0.26661 -0.09390 -0.16026 24 3PZ 0.09389 -0.18967 0.00000 0.69369 -0.40645 25 3 H 1S -0.43183 0.28760 0.01958 0.01509 -0.02653 26 2S 0.39425 -0.26257 -0.26346 0.11685 -0.20541 27 3PX 0.43941 -0.29265 0.58753 -0.18897 0.33220 28 3PY -0.03179 -0.19904 -0.13331 0.65113 0.26355 29 3PZ -0.17957 -0.00755 0.23089 0.26989 0.33858 30 4 H 1S -0.03316 -0.51778 0.01958 -0.03052 0.00020 31 2S 0.03027 0.47272 -0.26346 -0.23631 0.00151 32 3PX 0.03374 0.52687 0.58753 0.38218 -0.00245 33 3PY -0.17755 0.09542 -0.13330 -0.08841 0.69686 34 3PZ 0.11489 0.13821 -0.23089 -0.16343 -0.40096 31 32 33 34 V V V V Eigenvalues -- 3.69560 3.82119 3.82119 4.38999 1 1 N 1S -0.20783 0.00000 0.00000 -0.43623 2 2S 0.81465 0.00000 -0.00001 0.82858 3 2PX -0.39370 0.00000 0.00000 0.34213 4 2PY 0.00000 0.82094 0.47820 0.00000 5 2PZ 0.00001 -0.47820 0.82094 0.00000 6 3S 2.33875 0.00000 -0.00002 2.57705 7 3PX -0.43359 0.00000 0.00000 0.01671 8 3PY 0.00000 0.79726 0.46440 0.00000 9 3PZ 0.00001 -0.46441 0.79725 0.00000 10 4S 0.48517 0.00000 0.00000 -0.13920 11 4PX -0.11984 0.00000 0.00000 -0.14272 12 4PY 0.00000 -0.02823 -0.01645 0.00000 13 4PZ 0.00000 0.01645 -0.02823 0.00000 14 5XX -0.79082 0.00000 0.00001 -1.31536 15 5YY -0.09275 0.79478 0.46297 -1.83376 16 5ZZ -0.09276 -0.79479 -0.46297 -1.83375 17 5XY 0.00000 -0.66861 -0.38947 0.00000 18 5XZ 0.00000 0.38947 -0.66861 0.00000 19 5YZ -0.00001 0.53459 -0.91774 0.00000 20 2 H 1S -0.40770 -0.97247 -0.56646 0.50593 21 2S -0.78077 -0.48434 -0.28212 -0.33669 22 3PX -0.25148 -0.35669 -0.20777 0.22612 23 3PY 0.70948 0.98212 0.57208 -0.49586 24 3PZ 0.00000 -0.00267 0.00457 0.00000 25 3 H 1S -0.40770 0.97681 -0.55895 0.50593 26 2S -0.78077 0.48650 -0.27838 -0.33669 27 3PX -0.25148 0.35828 -0.20501 0.22612 28 3PY -0.35474 0.49553 -0.27827 0.24793 29 3PZ 0.61443 -0.85303 0.49116 -0.42942 30 4 H 1S -0.40768 -0.00434 1.12542 0.50594 31 2S -0.78076 -0.00216 0.56053 -0.33669 32 3PX -0.25147 -0.00159 0.41279 0.22612 33 3PY -0.35473 0.00239 0.56832 0.24793 34 3PZ -0.61442 -0.00644 0.98431 0.42942 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06641 2 2S -0.13066 0.37765 3 2PX -0.03490 0.09379 0.62970 4 2PY 0.00000 0.00000 0.00000 0.44249 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44249 6 3S -0.19572 0.40574 0.15790 0.00000 0.00000 7 3PX -0.03163 0.09087 0.49687 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24180 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24180 10 4S -0.00611 0.01092 -0.02284 0.00000 0.00000 11 4PX -0.01042 0.02661 0.12207 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00361 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00361 14 5XX -0.00189 -0.01078 -0.02096 0.00000 0.00000 15 5YY -0.00733 0.00223 0.01128 0.01571 0.00000 16 5ZZ -0.00733 0.00223 0.01128 -0.01571 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.02732 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.02732 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.01814 20 2 H 1S -0.05123 0.10205 -0.09239 0.26604 0.00000 21 2S 0.00064 0.00012 -0.01815 0.16038 0.00000 22 3PX -0.00398 0.00850 0.01610 0.00790 0.00000 23 3PY 0.00721 -0.01328 0.01113 -0.01296 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01077 25 3 H 1S -0.05123 0.10205 -0.09239 -0.13302 0.23040 26 2S 0.00064 0.00012 -0.01815 -0.08019 0.13889 27 3PX -0.00398 0.00850 0.01610 -0.00395 0.00684 28 3PY -0.00361 0.00664 -0.00556 0.00484 0.01027 29 3PZ 0.00625 -0.01150 0.00964 0.01027 -0.00702 30 4 H 1S -0.05123 0.10205 -0.09239 -0.13302 -0.23040 31 2S 0.00064 0.00012 -0.01815 -0.08019 -0.13889 32 3PX -0.00398 0.00850 0.01610 -0.00395 -0.00684 33 3PY -0.00361 0.00664 -0.00556 0.00484 -0.01027 34 3PZ -0.00625 0.01150 -0.00964 -0.01027 -0.00702 6 7 8 9 10 6 3S 0.44279 7 3PX 0.14226 0.39285 8 3PY 0.00000 0.00000 0.13213 9 3PZ 0.00000 0.00000 0.00000 0.13213 10 4S 0.00939 -0.01736 0.00000 0.00000 0.00140 11 4PX 0.03949 0.09671 0.00000 0.00000 -0.00409 12 4PY 0.00000 0.00000 0.00197 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00197 0.00000 14 5XX -0.01315 -0.01690 0.00000 0.00000 0.00047 15 5YY 0.00359 0.00892 0.00858 0.00000 -0.00038 16 5ZZ 0.00359 0.00892 -0.00858 0.00000 -0.00038 17 5XY 0.00000 0.00000 -0.01493 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01493 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00991 0.00000 20 2 H 1S 0.09899 -0.06755 0.14538 0.00000 0.00793 21 2S -0.00160 -0.01419 0.08764 0.00000 0.00077 22 3PX 0.01048 0.01299 0.00432 0.00000 -0.00034 23 3PY -0.01298 0.00809 -0.00708 0.00000 -0.00099 24 3PZ 0.00000 0.00000 0.00000 0.00589 0.00000 25 3 H 1S 0.09899 -0.06755 -0.07269 0.12590 0.00793 26 2S -0.00160 -0.01419 -0.04382 0.07590 0.00077 27 3PX 0.01048 0.01299 -0.00216 0.00374 -0.00034 28 3PY 0.00649 -0.00405 0.00264 0.00561 0.00050 29 3PZ -0.01124 0.00701 0.00561 -0.00384 -0.00086 30 4 H 1S 0.09899 -0.06755 -0.07269 -0.12590 0.00793 31 2S -0.00160 -0.01419 -0.04382 -0.07590 0.00077 32 3PX 0.01048 0.01299 -0.00216 -0.00374 -0.00034 33 3PY 0.00649 -0.00405 0.00264 -0.00561 0.00050 34 3PZ 0.01124 -0.00701 -0.00561 -0.00384 0.00086 11 12 13 14 15 11 4PX 0.02386 12 4PY 0.00000 0.00003 13 4PZ 0.00000 0.00000 0.00003 14 5XX -0.00424 0.00000 0.00000 0.00088 15 5YY 0.00220 0.00013 0.00000 -0.00037 0.00078 16 5ZZ 0.00220 -0.00013 0.00000 -0.00037 -0.00033 17 5XY 0.00000 -0.00022 0.00000 0.00000 -0.00097 18 5XZ 0.00000 0.00000 -0.00022 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00015 0.00000 0.00000 20 2 H 1S -0.01522 0.00217 0.00000 0.00068 0.00802 21 2S -0.00345 0.00131 0.00000 0.00054 0.00537 22 3PX 0.00326 0.00006 0.00000 -0.00066 0.00058 23 3PY 0.00181 -0.00011 0.00000 -0.00006 -0.00029 24 3PZ 0.00000 0.00000 0.00009 0.00000 0.00000 25 3 H 1S -0.01522 -0.00108 0.00188 0.00068 -0.00615 26 2S -0.00345 -0.00065 0.00113 0.00054 -0.00317 27 3PX 0.00326 -0.00003 0.00006 -0.00066 0.00016 28 3PY -0.00091 0.00004 0.00008 0.00003 0.00009 29 3PZ 0.00157 0.00008 -0.00006 -0.00005 0.00051 30 4 H 1S -0.01522 -0.00108 -0.00188 0.00068 -0.00615 31 2S -0.00345 -0.00065 -0.00113 0.00054 -0.00317 32 3PX 0.00326 -0.00003 -0.00006 -0.00066 0.00016 33 3PY -0.00091 0.00004 -0.00008 0.00003 0.00009 34 3PZ -0.00157 -0.00008 -0.00006 0.00005 -0.00051 16 17 18 19 20 16 5ZZ 0.00078 17 5XY 0.00097 0.00169 18 5XZ 0.00000 0.00000 0.00169 19 5YZ 0.00000 0.00000 0.00112 0.00074 20 2 H 1S -0.01087 -0.01642 0.00000 0.00000 0.21053 21 2S -0.00602 -0.00990 0.00000 0.00000 0.09998 22 3PX 0.00002 -0.00049 0.00000 0.00000 0.00434 23 3PY 0.00063 0.00080 0.00000 0.00000 -0.01420 24 3PZ 0.00000 0.00000 -0.00066 -0.00044 0.00000 25 3 H 1S 0.00329 0.00821 -0.01422 -0.00944 -0.02941 26 2S 0.00252 0.00495 -0.00857 -0.00569 -0.04466 27 3PX 0.00044 0.00024 -0.00042 -0.00028 -0.00279 28 3PY -0.00026 -0.00030 -0.00063 -0.00042 0.00611 29 3PZ -0.00022 -0.00063 0.00043 0.00029 0.00063 30 4 H 1S 0.00329 0.00821 0.01422 0.00944 -0.02941 31 2S 0.00252 0.00495 0.00857 0.00569 -0.04466 32 3PX 0.00044 0.00024 0.00042 0.00028 -0.00279 33 3PY -0.00026 -0.00030 0.00063 0.00042 0.00611 34 3PZ 0.00022 0.00063 0.00043 0.00029 -0.00063 21 22 23 24 25 21 2S 0.05867 22 3PX 0.00245 0.00066 23 3PY -0.00513 -0.00020 0.00119 24 3PZ 0.00000 0.00000 0.00000 0.00026 25 3 H 1S -0.04466 -0.00279 -0.00252 0.00561 0.21053 26 2S -0.02852 -0.00185 0.00191 0.00338 0.09998 27 3PX -0.00185 0.00044 0.00015 0.00017 0.00434 28 3PY 0.00197 0.00007 -0.00055 0.00025 0.00710 29 3PZ 0.00335 0.00021 0.00040 -0.00017 -0.01230 30 4 H 1S -0.04466 -0.00279 -0.00252 -0.00561 -0.02941 31 2S -0.02852 -0.00185 0.00191 -0.00338 -0.04466 32 3PX -0.00185 0.00044 0.00015 -0.00017 -0.00279 33 3PY 0.00197 0.00007 -0.00055 -0.00025 -0.00360 34 3PZ -0.00335 -0.00021 -0.00040 -0.00017 0.00498 26 27 28 29 30 26 2S 0.05867 27 3PX 0.00245 0.00066 28 3PY 0.00257 0.00010 0.00049 29 3PZ -0.00444 -0.00017 -0.00040 0.00096 30 4 H 1S -0.04466 -0.00279 -0.00360 -0.00498 0.21053 31 2S -0.02852 -0.00185 -0.00388 -0.00003 0.09998 32 3PX -0.00185 0.00044 -0.00022 0.00005 0.00434 33 3PY -0.00388 -0.00022 0.00002 -0.00008 0.00710 34 3PZ 0.00003 -0.00005 0.00008 -0.00074 0.01230 31 32 33 34 31 2S 0.05867 32 3PX 0.00245 0.00066 33 3PY 0.00257 0.00010 0.00049 34 3PZ 0.00444 0.00017 0.00040 0.00096 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06641 2 2S -0.02904 0.37765 3 2PX 0.00000 0.00000 0.62970 4 2PY 0.00000 0.00000 0.00000 0.44249 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.44249 6 3S -0.03364 0.31465 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.25802 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12556 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12556 10 4S -0.00044 0.00447 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.02063 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00061 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00061 14 5XX -0.00010 -0.00686 0.00000 0.00000 0.00000 15 5YY -0.00037 0.00142 0.00000 0.00000 0.00000 16 5ZZ -0.00037 0.00142 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00188 0.02762 0.01064 0.08393 0.00000 21 2S 0.00005 0.00005 0.00121 0.02935 0.00000 22 3PX -0.00008 0.00097 0.00149 0.00139 0.00000 23 3PY -0.00039 0.00414 0.00196 0.00421 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00169 25 3 H 1S -0.00188 0.02762 0.01064 0.02098 0.06294 26 2S 0.00005 0.00005 0.00121 0.00734 0.02201 27 3PX -0.00008 0.00097 0.00149 0.00035 0.00104 28 3PY -0.00010 0.00104 0.00049 0.00018 0.00215 29 3PZ -0.00029 0.00311 0.00147 0.00215 0.00144 30 4 H 1S -0.00188 0.02762 0.01064 0.02098 0.06294 31 2S 0.00005 0.00005 0.00121 0.00734 0.02201 32 3PX -0.00008 0.00097 0.00149 0.00035 0.00104 33 3PY -0.00010 0.00104 0.00049 0.00018 0.00215 34 3PZ -0.00029 0.00311 0.00147 0.00215 0.00144 6 7 8 9 10 6 3S 0.44279 7 3PX 0.00000 0.39285 8 3PY 0.00000 0.00000 0.13213 9 3PZ 0.00000 0.00000 0.00000 0.13213 10 4S 0.00728 0.00000 0.00000 0.00000 0.00140 11 4PX 0.00000 0.06323 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00129 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00129 0.00000 14 5XX -0.00881 0.00000 0.00000 0.00000 0.00019 15 5YY 0.00240 0.00000 0.00000 0.00000 -0.00015 16 5ZZ 0.00240 0.00000 0.00000 0.00000 -0.00015 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.04101 0.01286 0.07583 0.00000 0.00253 21 2S -0.00114 0.00260 0.04400 0.00000 0.00056 22 3PX 0.00077 0.00272 0.00043 0.00000 -0.00001 23 3PY 0.00261 0.00082 0.00021 0.00000 0.00005 24 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 25 3 H 1S 0.04101 0.01286 0.01896 0.05688 0.00253 26 2S -0.00114 0.00260 0.01100 0.03300 0.00056 27 3PX 0.00077 0.00272 0.00011 0.00033 -0.00001 28 3PY 0.00065 0.00020 0.00047 0.00067 0.00001 29 3PZ 0.00196 0.00061 0.00067 -0.00015 0.00004 30 4 H 1S 0.04101 0.01286 0.01896 0.05688 0.00253 31 2S -0.00114 0.00260 0.01100 0.03300 0.00056 32 3PX 0.00077 0.00272 0.00011 0.00033 -0.00001 33 3PY 0.00065 0.00020 0.00047 0.00067 0.00001 34 3PZ 0.00196 0.00061 0.00067 -0.00015 0.00004 11 12 13 14 15 11 4PX 0.02386 12 4PY 0.00000 0.00003 13 4PZ 0.00000 0.00000 0.00003 14 5XX 0.00000 0.00000 0.00000 0.00088 15 5YY 0.00000 0.00000 0.00000 -0.00012 0.00078 16 5ZZ 0.00000 0.00000 0.00000 -0.00012 -0.00011 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00146 0.00057 0.00000 0.00013 0.00386 21 2S 0.00059 0.00061 0.00000 0.00021 0.00242 22 3PX 0.00035 0.00000 0.00000 0.00004 0.00015 23 3PY 0.00003 -0.00001 0.00000 0.00001 0.00009 24 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 25 3 H 1S 0.00146 0.00014 0.00043 0.00013 -0.00143 26 2S 0.00059 0.00015 0.00046 0.00021 -0.00127 27 3PX 0.00035 0.00000 0.00000 0.00004 0.00002 28 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00002 0.00000 0.00000 0.00001 -0.00013 30 4 H 1S 0.00146 0.00014 0.00043 0.00013 -0.00143 31 2S 0.00059 0.00015 0.00046 0.00021 -0.00127 32 3PX 0.00035 0.00000 0.00000 0.00004 0.00002 33 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00002 0.00000 0.00000 0.00001 -0.00013 16 17 18 19 20 16 5ZZ 0.00078 17 5XY 0.00000 0.00169 18 5XZ 0.00000 0.00000 0.00169 19 5YZ 0.00000 0.00000 0.00000 0.00074 20 2 H 1S -0.00163 0.00344 0.00000 0.00000 0.21053 21 2S -0.00231 0.00041 0.00000 0.00000 0.06582 22 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PY -0.00009 0.00019 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00008 -0.00015 0.00000 25 3 H 1S 0.00131 0.00086 0.00258 0.00234 -0.00100 26 2S 0.00109 0.00010 0.00031 0.00028 -0.00850 27 3PX 0.00009 -0.00003 -0.00008 0.00004 0.00000 28 3PY -0.00007 0.00001 0.00010 -0.00003 0.00021 29 3PZ 0.00003 0.00010 0.00006 0.00006 -0.00001 30 4 H 1S 0.00131 0.00086 0.00258 0.00234 -0.00100 31 2S 0.00109 0.00010 0.00031 0.00028 -0.00850 32 3PX 0.00009 -0.00003 -0.00008 0.00004 0.00000 33 3PY -0.00007 0.00001 0.00010 -0.00003 0.00021 34 3PZ 0.00003 0.00010 0.00006 0.00006 -0.00001 21 22 23 24 25 21 2S 0.05867 22 3PX 0.00000 0.00066 23 3PY 0.00000 0.00000 0.00119 24 3PZ 0.00000 0.00000 0.00000 0.00026 25 3 H 1S -0.00850 0.00000 0.00009 0.00011 0.21053 26 2S -0.01331 0.00000 -0.00020 0.00020 0.06582 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00020 0.00000 0.00002 0.00001 0.00000 29 3PZ -0.00020 0.00000 0.00001 0.00000 0.00000 30 4 H 1S -0.00850 0.00000 0.00009 0.00011 -0.00100 31 2S -0.01331 0.00000 -0.00020 0.00020 -0.00850 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00020 0.00000 0.00002 0.00001 0.00000 34 3PZ -0.00020 0.00000 0.00001 0.00000 0.00020 26 27 28 29 30 26 2S 0.05867 27 3PX 0.00000 0.00066 28 3PY 0.00000 0.00000 0.00049 29 3PZ 0.00000 0.00000 0.00000 0.00096 30 4 H 1S -0.00850 0.00000 0.00000 0.00020 0.21053 31 2S -0.01331 0.00000 0.00000 0.00000 0.06582 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 31 32 33 34 31 2S 0.05867 32 3PX 0.00000 0.00066 33 3PY 0.00000 0.00000 0.00049 34 3PZ 0.00000 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 N 1S 1.99557 2 2S 0.76207 3 2PX 0.95426 4 2PY 0.74951 5 2PZ 0.74952 6 3S 0.85686 7 3PX 0.77112 8 3PY 0.44188 9 3PZ 0.44188 10 4S 0.02198 11 4PX 0.11499 12 4PY 0.00370 13 4PZ 0.00370 14 5XX -0.01374 15 5YY 0.00473 16 5ZZ 0.00473 17 5XY 0.00772 18 5XZ 0.00772 19 5YZ 0.00598 20 2 H 1S 0.51810 21 2S 0.15949 22 3PX 0.00880 23 3PY 0.01488 24 3PZ 0.00399 25 3 H 1S 0.51810 26 2S 0.15949 27 3PX 0.00880 28 3PY 0.00671 29 3PZ 0.01216 30 4 H 1S 0.51810 31 2S 0.15949 32 3PX 0.00880 33 3PY 0.00671 34 3PZ 0.01216 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.792009 0.364059 0.364059 0.364059 2 H 0.364059 0.402950 -0.030869 -0.030869 3 H 0.364059 -0.030869 0.402950 -0.030869 4 H 0.364059 -0.030869 -0.030869 0.402950 Mulliken atomic charges: 1 1 N -0.884188 2 H 0.294729 3 H 0.294729 4 H 0.294729 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 26.5007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7795 Y= 0.0000 Z= 0.0000 Tot= 1.7795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5415 YY= -6.1035 ZZ= -6.1035 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2920 YY= 1.1460 ZZ= 1.1460 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8024 YYY= 0.9632 ZZZ= 0.0000 XYY= -0.9418 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.9418 YZZ= -0.9632 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.9360 YYYY= -9.5791 ZZZZ= -9.5791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.3299 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8611 XXZZ= -3.8611 YYZZ= -3.1930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3299 N-N= 1.209077857426D+01 E-N=-1.558555050201D+02 KE= 5.606215536917D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.547555 22.079913 2 O -1.148166 1.797616 3 O -0.638882 1.312596 4 O -0.638882 1.312597 5 O -0.421530 1.528356 6 V 0.114772 0.357568 7 V 0.168666 0.272768 8 V 0.168666 0.272768 9 V 0.203790 0.402040 10 V 0.357768 0.846109 11 V 0.357768 0.846108 12 V 0.396978 1.043023 13 V 1.062687 2.169334 14 V 1.062687 2.169338 15 V 1.140934 2.900471 16 V 1.187529 2.710036 17 V 1.187529 2.710039 18 V 1.323722 2.240492 19 V 1.355071 2.466787 20 V 1.691729 2.429713 21 V 1.691730 2.429713 22 V 2.183361 2.946102 23 V 2.383819 2.920195 24 V 2.566509 3.201773 25 V 2.566511 3.201772 26 V 2.765461 3.588930 27 V 2.765461 3.588932 28 V 3.092000 3.688289 29 V 3.337293 3.993271 30 V 3.337294 3.993272 31 V 3.695600 5.966688 32 V 3.821188 5.571842 33 V 3.821190 5.571847 34 V 4.389989 8.869851 Total kinetic energy from orbitals= 5.606215536917D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 Frequency Storage needed: 3724 in NPA, 4761 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -15.39859 2 N 1 S Val( 2S) 1.49621 -0.73393 3 N 1 S Ryd( 4S) 0.00036 1.55093 4 N 1 S Ryd( 5S) 0.00000 2.97427 5 N 1 S Ryd( 3S) 0.00000 1.47345 6 N 1 px Val( 2p) 1.87474 -0.36028 7 N 1 px Ryd( 3p) 0.01128 0.49416 8 N 1 px Ryd( 4p) 0.00000 0.88434 9 N 1 py Val( 2p) 1.38710 -0.20278 10 N 1 py Ryd( 3p) 0.00350 0.57275 11 N 1 py Ryd( 4p) 0.00000 0.86098 12 N 1 pz Val( 2p) 1.38710 -0.20278 13 N 1 pz Ryd( 3p) 0.00350 0.57275 14 N 1 pz Ryd( 4p) 0.00000 0.86098 15 N 1 dxy Ryd( 3d) 0.00164 2.55341 16 N 1 dxz Ryd( 3d) 0.00164 2.55341 17 N 1 dyz Ryd( 3d) 0.00050 2.82100 18 N 1 dx2y2 Ryd( 3d) 0.00097 2.53819 19 N 1 dz2 Ryd( 3d) 0.00065 2.72673 20 H 2 S Val( 1S) 0.60848 0.29971 21 H 2 S Ryd( 2S) 0.00016 0.75777 22 H 2 px Ryd( 2p) 0.00049 2.69466 23 H 2 py Ryd( 2p) 0.00100 3.36067 24 H 2 pz Ryd( 2p) 0.00019 2.64176 25 H 3 S Val( 1S) 0.60848 0.29971 26 H 3 S Ryd( 2S) 0.00016 0.75777 27 H 3 px Ryd( 2p) 0.00049 2.69466 28 H 3 py Ryd( 2p) 0.00039 2.82149 29 H 3 pz Ryd( 2p) 0.00080 3.18094 30 H 4 S Val( 1S) 0.60848 0.29972 31 H 4 S Ryd( 2S) 0.00016 0.75777 32 H 4 px Ryd( 2p) 0.00049 2.69466 33 H 4 py Ryd( 2p) 0.00039 2.82149 34 H 4 pz Ryd( 2p) 0.00080 3.18094 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.16903 1.99982 6.14515 0.02406 8.16903 H 2 0.38968 0.00000 0.60848 0.00184 0.61032 H 3 0.38968 0.00000 0.60848 0.00184 0.61032 H 4 0.38968 0.00000 0.60848 0.00184 0.61032 ======================================================================= * Total * 0.00000 1.99982 7.97060 0.02957 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9912% of 2) Valence 7.97060 ( 99.6325% of 8) Natural Minimal Basis 9.97043 ( 99.7043% of 10) Natural Rydberg Basis 0.02957 ( 0.2957% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.50)2p( 4.65)3p( 0.02)3d( 0.01) H 2 1S( 0.61) H 3 1S( 0.61) H 4 1S( 0.61) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99761 0.00239 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99779 ( 99.972% of 8) ================== ============================ Total Lewis 9.99761 ( 99.976% of 10) ----------------------------------------------------- Valence non-Lewis 0.00002 ( 0.000% of 10) Rydberg non-Lewis 0.00237 ( 0.024% of 10) ================== ============================ Total non-Lewis 0.00239 ( 0.024% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99973) BD ( 1) N 1 - H 2 ( 69.52%) 0.8338* N 1 s( 27.21%)p 2.67( 72.68%)d 0.00( 0.10%) 0.0000 0.5216 0.0046 0.0000 0.0000 -0.2474 -0.0046 -0.0001 0.8148 -0.0409 0.0000 0.0000 0.0000 0.0000 -0.0281 0.0000 0.0000 -0.0097 -0.0122 ( 30.48%) 0.5521* H 2 s( 99.83%)p 0.00( 0.17%) 0.9991 0.0000 0.0101 -0.0403 0.0000 2. (1.99973) BD ( 1) N 1 - H 3 ( 69.52%) 0.8338* N 1 s( 27.21%)p 2.67( 72.68%)d 0.00( 0.10%) 0.0000 0.5216 0.0046 0.0000 0.0000 -0.2474 -0.0046 -0.0001 -0.4074 0.0205 0.0000 0.7057 -0.0355 0.0000 0.0140 -0.0243 -0.0134 0.0018 0.0078 ( 30.48%) 0.5521* H 3 s( 99.83%)p 0.00( 0.17%) 0.9991 0.0000 0.0101 0.0202 -0.0349 3. (1.99973) BD ( 1) N 1 - H 4 ( 69.52%) 0.8338* N 1 s( 27.21%)p 2.67( 72.68%)d 0.00( 0.10%) 0.0000 0.5216 0.0046 0.0000 0.0000 -0.2474 -0.0046 -0.0001 -0.4074 0.0205 0.0000 -0.7057 0.0355 0.0000 0.0140 0.0243 0.0134 0.0018 0.0078 ( 30.48%) 0.5521* H 4 s( 99.83%)p 0.00( 0.17%) 0.9991 0.0000 0.0101 0.0202 0.0349 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99859) LP ( 1) N 1 s( 18.30%)p 4.46( 81.64%)d 0.00( 0.05%) 0.0001 0.4277 -0.0117 0.0000 0.0000 0.9005 0.0748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0203 0.0117 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.06%)p99.99( 99.94%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 18. (0.00000) RY*(13) N 1 s( 0.01%)p 2.66( 0.04%)d99.99( 99.95%) 19. (0.00000) RY*(14) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 20. (0.00049) RY*( 1) H 2 s( 14.78%)p 5.77( 85.22%) 0.0048 0.3844 -0.9167 -0.1094 0.0000 21. (0.00019) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00011) RY*( 3) H 2 s( 84.90%)p 0.18( 15.10%) 0.0005 0.9214 0.3736 0.1071 0.0000 23. (0.00000) RY*( 4) H 2 s( 0.50%)p99.99( 99.50%) 24. (0.00049) RY*( 1) H 3 s( 14.78%)p 5.77( 85.22%) 0.0048 0.3844 -0.9167 0.0547 -0.0948 25. (0.00019) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 26. (0.00011) RY*( 3) H 3 s( 84.90%)p 0.18( 15.10%) 0.0005 0.9214 0.3736 -0.0535 0.0927 27. (0.00000) RY*( 4) H 3 s( 0.50%)p99.99( 99.50%) 28. (0.00049) RY*( 1) H 4 s( 14.77%)p 5.77( 85.23%) 0.0048 0.3843 -0.9167 0.0547 0.0948 29. (0.00019) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 -0.5000 30. (0.00011) RY*( 3) H 4 s( 84.90%)p 0.18( 15.10%) 0.0005 0.9214 0.3736 -0.0535 -0.0927 31. (0.00000) RY*( 4) H 4 s( 0.50%)p99.99( 99.50%) 32. (0.00001) BD*( 1) N 1 - H 2 ( 30.48%) 0.5521* N 1 s( 27.21%)p 2.67( 72.68%)d 0.00( 0.10%) ( 69.52%) -0.8338* H 2 s( 99.83%)p 0.00( 0.17%) 33. (0.00001) BD*( 1) N 1 - H 3 ( 30.48%) 0.5521* N 1 s( 27.21%)p 2.67( 72.68%)d 0.00( 0.10%) ( 69.52%) -0.8338* H 3 s( 99.83%)p 0.00( 0.17%) 34. (0.00001) BD*( 1) N 1 - H 4 ( 30.48%) 0.5521* N 1 s( 27.21%)p 2.67( 72.68%)d 0.00( 0.10%) ( 69.52%) -0.8338* H 4 s( 99.83%)p 0.00( 0.17%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 110.1 90.0 108.0 2.0 -- -- -- 2. BD ( 1) N 1 - H 3 35.6 233.9 34.6 236.9 2.0 -- -- -- 3. BD ( 1) N 1 - H 4 144.4 233.9 145.4 236.9 2.0 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 20. RY*( 1) H 2 0.86 2.87 0.044 5. LP ( 1) N 1 / 24. RY*( 1) H 3 0.86 2.87 0.044 5. LP ( 1) N 1 / 28. RY*( 1) H 4 0.86 2.87 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99973 -0.83704 2. BD ( 1) N 1 - H 3 1.99973 -0.83704 3. BD ( 1) N 1 - H 4 1.99973 -0.83704 4. CR ( 1) N 1 1.99982 -15.39846 5. LP ( 1) N 1 1.99859 -0.48088 20(v),24(v),28(v) 6. RY*( 1) N 1 0.00000 1.55074 7. RY*( 2) N 1 0.00000 2.97427 8. RY*( 3) N 1 0.00000 1.47345 9. RY*( 4) N 1 0.00000 0.50000 10. RY*( 5) N 1 0.00000 0.88432 11. RY*( 6) N 1 0.00000 0.56304 12. RY*( 7) N 1 0.00000 0.86098 13. RY*( 8) N 1 0.00000 0.56304 14. RY*( 9) N 1 0.00000 0.86098 15. RY*( 10) N 1 0.00000 2.54906 16. RY*( 11) N 1 0.00000 2.54906 17. RY*( 12) N 1 0.00000 2.81695 18. RY*( 13) N 1 0.00000 2.53746 19. RY*( 14) N 1 0.00000 2.72377 20. RY*( 1) H 2 0.00049 2.38878 21. RY*( 2) H 2 0.00019 2.64176 22. RY*( 3) H 2 0.00011 1.03140 23. RY*( 4) H 2 0.00000 3.37776 24. RY*( 1) H 3 0.00049 2.38878 25. RY*( 2) H 3 0.00019 2.64176 26. RY*( 3) H 3 0.00011 1.03140 27. RY*( 4) H 3 0.00000 3.37776 28. RY*( 1) H 4 0.00049 2.38879 29. RY*( 2) H 4 0.00019 2.64176 30. RY*( 3) H 4 0.00011 1.03139 31. RY*( 4) H 4 0.00000 3.37777 32. BD*( 1) N 1 - H 2 0.00001 0.82230 33. BD*( 1) N 1 - H 3 0.00001 0.82230 34. BD*( 1) N 1 - H 4 0.00001 0.82231 ------------------------------- Total Lewis 9.99761 ( 99.9761%) Valence non-Lewis 0.00002 ( 0.0002%) Rydberg non-Lewis 0.00237 ( 0.0237%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-266|SP|RHF|6-31+G(d,p)|H3N1|LL4010|19-Nov-2012|0||# rhf/ 6-31+g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=connectivity|| NH3 Frequency||0,1|N,0,0.32777863,0.10309263,0.00877104|H,0,0.67064468 ,-0.83608751,0.00877009|H,0,0.67066265,0.57267722,0.82212049|H,0,0.670 66123,0.57267569,-0.80457862||Version=EM64W-G09RevC.01|State=1-A|HF=-5 6.2009119|RMSD=1.727e-009|Dipole=0.7001197,-0.0000084,-0.0000009|Quadr upole=-1.7040642,0.8520338,0.8520304,0.0000316,0.0000017,0.000003|PG=C 01 [X(H3N1)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 16:19:16 2012.