Entering Link 1 = C:\G09W\l1.exe PID= 4872. 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. 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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_FR EQ_DFT - Copy.chk ---------------------------------------------------------------------- # rb3lyp/6-31+g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=conne ctivity ---------------------------------------------------------------------- 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=2,16=1,25=1,30=1,70=2,74=-5,116=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 MO ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.10823 H 0. 0.9495 -0.25254 H -0.8223 -0.47475 -0.25254 H 0.82229 -0.47475 -0.25254 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.108233 2 1 0 0.000000 0.949504 -0.252544 3 1 0 -0.822295 -0.474752 -0.252544 4 1 0 0.822295 -0.474752 -0.252544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015736 0.000000 3 H 1.015736 1.644590 0.000000 4 H 1.015736 1.644590 1.644590 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.108233 2 1 0 0.000000 0.949504 -0.252544 3 1 0 -0.822295 -0.474752 -0.252544 4 1 0 0.822295 -0.474752 -0.252544 --------------------------------------------------------------------- Rotational constants (GHZ): 299.6481645 299.6481645 185.4030492 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9058699055 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_FREQ_DFT - Copy.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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=1092146. SCF Done: E(RB3LYP) = -56.5669850891 A.U. after 4 cycles Convg = 0.1942D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32495 -0.85775 -0.46923 -0.46923 -0.26816 Alpha virt. eigenvalues -- 0.01615 0.08948 0.08948 0.11852 0.19557 Alpha virt. eigenvalues -- 0.19557 0.25202 0.82835 0.82835 0.87922 Alpha virt. eigenvalues -- 0.91409 0.91409 1.05992 1.12434 1.41159 Alpha virt. eigenvalues -- 1.41159 1.85318 2.06783 2.24029 2.24029 Alpha virt. eigenvalues -- 2.39055 2.39055 2.75829 2.95696 2.95696 Alpha virt. eigenvalues -- 3.26549 3.40561 3.40561 3.96343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.32495 -0.85775 -0.46923 -0.46923 -0.26816 1 1 N 1S 0.99270 -0.20219 0.00000 0.00000 -0.06511 2 2S 0.03461 0.41942 0.00000 0.00000 0.15413 3 2PX 0.00000 0.00000 0.00000 0.48376 0.00000 4 2PY 0.00000 0.00000 0.48376 0.00000 0.00000 5 2PZ -0.00130 -0.09814 0.00000 0.00000 0.55901 6 3S 0.00424 0.43024 0.00000 0.00000 0.23230 7 3PX 0.00000 0.00000 0.00000 0.23139 0.00000 8 3PY 0.00000 0.00000 0.23139 0.00000 0.00000 9 3PZ 0.00052 -0.04749 0.00000 0.00000 0.40338 10 4S -0.00020 0.02550 0.00000 0.00000 -0.02725 11 4PX 0.00000 0.00000 0.00000 0.02274 0.00000 12 4PY 0.00000 0.00000 0.02274 0.00000 0.00000 13 4PZ -0.00036 -0.00847 0.00000 0.00000 0.14915 14 5XX -0.00809 -0.00732 -0.01217 0.00000 0.00823 15 5YY -0.00809 -0.00732 0.01217 0.00000 0.00823 16 5ZZ -0.00824 -0.01254 0.00000 0.00000 -0.02638 17 5XY 0.00000 0.00000 0.00000 -0.01406 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.02710 0.00000 19 5YZ 0.00000 0.00000 -0.02710 0.00000 0.00000 20 2 H 1S 0.00017 0.14702 0.28511 0.00000 -0.06358 21 2S -0.00043 0.00296 0.17712 0.00000 -0.01821 22 3PX 0.00000 0.00000 0.00000 0.01283 0.00000 23 3PY 0.00017 -0.01795 -0.00775 0.00000 0.00484 24 3PZ -0.00005 0.00481 0.00653 0.00000 0.01681 25 3 H 1S 0.00017 0.14702 -0.14256 -0.24692 -0.06358 26 2S -0.00043 0.00296 -0.08856 -0.15339 -0.01821 27 3PX -0.00015 0.01555 -0.00891 -0.00261 -0.00419 28 3PY -0.00009 0.00898 0.00768 -0.00891 -0.00242 29 3PZ -0.00005 0.00481 -0.00326 -0.00565 0.01681 30 4 H 1S 0.00017 0.14702 -0.14256 0.24692 -0.06358 31 2S -0.00043 0.00296 -0.08856 0.15339 -0.01821 32 3PX 0.00015 -0.01555 0.00891 -0.00261 0.00419 33 3PY -0.00009 0.00898 0.00768 0.00891 -0.00242 34 3PZ -0.00005 0.00481 -0.00326 0.00565 0.01681 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.01615 0.08948 0.08948 0.11852 0.19557 1 1 N 1S 0.08805 0.00000 0.00000 0.05368 0.00000 2 2S -0.16423 0.00000 0.00000 -0.06935 0.00000 3 2PX 0.00000 -0.24081 0.00000 0.00000 0.32407 4 2PY 0.00000 0.00000 -0.24081 0.00000 0.00000 5 2PZ 0.15657 0.00000 0.00000 -0.22574 0.00000 6 3S -0.78015 0.00000 0.00000 -0.64993 0.00000 7 3PX 0.00000 -0.36835 0.00000 0.00000 1.02172 8 3PY 0.00000 0.00000 -0.36835 0.00000 0.00000 9 3PZ 0.11007 0.00000 0.00000 -0.36409 0.00000 10 4S 1.56768 0.00000 0.00000 0.17510 0.00000 11 4PX 0.00000 1.23403 0.00000 0.00000 0.82454 12 4PY 0.00000 0.00000 1.23403 0.00000 0.00000 13 4PZ -0.39917 0.00000 0.00000 1.19846 0.00000 14 5XX 0.02883 0.00000 0.00806 0.01992 0.00000 15 5YY 0.02883 0.00000 -0.00806 0.01992 0.00000 16 5ZZ 0.01886 0.00000 0.00000 0.03052 0.00000 17 5XY 0.00000 0.00931 0.00000 0.00000 0.02357 18 5XZ 0.00000 0.01439 0.00000 0.00000 -0.00085 19 5YZ 0.00000 0.00000 0.01439 0.00000 0.00000 20 2 H 1S 0.03608 0.00000 -0.01324 0.02361 0.00000 21 2S -0.12581 0.00000 -0.12680 0.24266 0.00000 22 3PX 0.00000 0.00365 0.00000 0.00000 0.01579 23 3PY 0.02022 0.00000 0.00973 0.00315 0.00000 24 3PZ -0.00412 0.00000 -0.00271 0.00191 0.00000 25 3 H 1S 0.03608 0.01147 0.00662 0.02361 0.16292 26 2S -0.12581 0.10982 0.06340 0.24266 1.75458 27 3PX -0.01751 0.00821 0.00263 -0.00273 0.00641 28 3PY -0.01011 0.00263 0.00517 -0.00158 -0.00542 29 3PZ -0.00412 0.00235 0.00136 0.00191 -0.00570 30 4 H 1S 0.03608 -0.01147 0.00662 0.02361 -0.16292 31 2S -0.12581 -0.10982 0.06340 0.24266 -1.75458 32 3PX 0.01751 0.00821 -0.00263 0.00273 0.00641 33 3PY -0.01011 -0.00263 0.00517 -0.00158 0.00542 34 3PZ -0.00412 -0.00235 0.00136 0.00191 0.00570 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.19557 0.25202 0.82835 0.82835 0.87922 1 1 N 1S 0.00000 -0.10570 0.00000 0.00000 0.02085 2 2S 0.00000 0.11922 0.00000 0.00000 0.09271 3 2PX 0.00000 0.00000 -0.88654 0.00000 0.00000 4 2PY -0.32407 0.00000 0.00000 -0.88654 0.00000 5 2PZ 0.00000 -0.18111 0.00000 0.00000 -0.99893 6 3S 0.00000 2.03952 0.00000 0.00000 -0.80028 7 3PX 0.00000 0.00000 1.82187 0.00000 0.00000 8 3PY -1.02172 0.00000 0.00000 1.82187 0.00000 9 3PZ 0.00000 -0.67910 0.00000 0.00000 1.64411 10 4S 0.00000 2.70541 0.00000 0.00000 -0.59716 11 4PX 0.00000 0.00000 -0.53126 0.00000 0.00000 12 4PY -0.82454 0.00000 0.00000 -0.53126 0.00000 13 4PZ 0.00000 -0.50106 0.00000 0.00000 -0.52195 14 5XX -0.02041 -0.04236 0.00000 0.00779 -0.00466 15 5YY 0.02041 -0.04236 0.00000 -0.00779 -0.00466 16 5ZZ 0.00000 -0.00184 0.00000 0.00000 -0.03225 17 5XY 0.00000 0.00000 0.00900 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.01225 0.00000 0.00000 19 5YZ 0.00085 0.00000 0.00000 -0.01225 0.00000 20 2 H 1S 0.18812 -0.12757 0.00000 -0.25569 0.05627 21 2S 2.02601 -1.91385 0.00000 -0.48378 0.53756 22 3PX 0.00000 0.00000 0.02690 0.00000 0.00000 23 3PY -0.00328 -0.00540 0.00000 0.11355 -0.03997 24 3PZ -0.00659 -0.00457 0.00000 -0.03749 0.02651 25 3 H 1S -0.09406 -0.12757 0.22143 0.12784 0.05627 26 2S -1.01301 -1.91385 0.41897 0.24189 0.53756 27 3PX 0.00542 0.00468 0.09189 0.03752 0.03462 28 3PY -0.01266 0.00270 0.03752 0.04856 0.01999 29 3PZ 0.00329 -0.00457 0.03247 0.01874 0.02651 30 4 H 1S -0.09406 -0.12757 -0.22143 0.12784 0.05627 31 2S -1.01301 -1.91385 -0.41897 0.24189 0.53756 32 3PX -0.00542 -0.00468 0.09189 -0.03752 -0.03462 33 3PY -0.01266 0.00270 -0.03752 0.04856 0.01999 34 3PZ 0.00329 -0.00457 -0.03247 0.01874 0.02651 16 17 18 19 20 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 0.91409 0.91409 1.05992 1.12434 1.41159 1 1 N 1S 0.00000 0.00000 0.05759 -0.06433 0.00000 2 2S 0.00000 0.00000 -0.40507 -1.65282 0.00000 3 2PX -0.36707 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.36707 0.00000 0.00000 0.01132 5 2PZ 0.00000 0.00000 0.09734 -0.02662 0.00000 6 3S 0.00000 0.00000 1.22642 4.19994 0.00000 7 3PX 0.44789 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.44789 0.00000 0.00000 0.16722 9 3PZ 0.00000 0.00000 -0.15522 -0.33587 0.00000 10 4S 0.00000 0.00000 1.66833 0.05557 0.00000 11 4PX 0.72949 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.72949 0.00000 0.00000 -0.06169 13 4PZ 0.00000 0.00000 -0.46477 -0.27779 0.00000 14 5XX 0.00000 0.23497 0.14732 -0.35152 -0.32937 15 5YY 0.00000 -0.23497 0.14732 -0.35152 0.32937 16 5ZZ 0.00000 0.00000 -0.21917 -0.11308 0.00000 17 5XY -0.27132 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.16331 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.16331 0.00000 0.00000 0.55046 20 2 H 1S 0.00000 -0.89018 0.73735 -0.14170 -0.09985 21 2S 0.00000 1.96357 -1.51148 -0.94463 0.04276 22 3PX -0.08058 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.09923 0.10599 0.00676 0.09665 24 3PZ 0.00000 0.06029 0.02010 -0.06553 0.28514 25 3 H 1S -0.77092 0.44509 0.73735 -0.14170 0.04992 26 2S 1.70050 -0.98179 -1.51148 -0.94463 -0.02138 27 3PX 0.05428 -0.07786 -0.09179 -0.00585 0.15108 28 3PY 0.07786 0.03563 -0.05300 -0.00338 -0.16503 29 3PZ 0.05221 -0.03014 0.02010 -0.06553 -0.14257 30 4 H 1S 0.77092 0.44509 0.73735 -0.14170 0.04992 31 2S -1.70050 -0.98179 -1.51148 -0.94463 -0.02138 32 3PX 0.05428 0.07786 0.09179 0.00585 -0.15108 33 3PY -0.07786 0.03563 -0.05300 -0.00338 -0.16503 34 3PZ -0.05221 -0.03014 0.02010 -0.06553 -0.14257 21 22 23 24 25 (E)--V (A1)--V (A2)--V (E)--V (E)--V Eigenvalues -- 1.41159 1.85318 2.06783 2.24029 2.24029 1 1 N 1S 0.00000 -0.06278 0.00000 0.00000 0.00000 2 2S 0.00000 -0.58477 0.00000 0.00000 0.00000 3 2PX 0.01132 0.00000 0.00000 0.00000 -0.14974 4 2PY 0.00000 0.00000 0.00000 -0.14974 0.00000 5 2PZ 0.00000 0.03883 0.00000 0.00000 0.00000 6 3S 0.00000 1.75803 0.00000 0.00000 0.00000 7 3PX 0.16722 0.00000 0.00000 0.00000 0.78617 8 3PY 0.00000 0.00000 0.00000 0.78617 0.00000 9 3PZ 0.00000 -0.66663 0.00000 0.00000 0.00000 10 4S 0.00000 0.01945 0.00000 0.00000 0.00000 11 4PX -0.06169 0.00000 0.00000 0.00000 -0.23393 12 4PY 0.00000 0.00000 0.00000 -0.23393 0.00000 13 4PZ 0.00000 0.06082 0.00000 0.00000 0.00000 14 5XX 0.00000 0.27079 0.00000 -0.33049 0.00000 15 5YY 0.00000 0.27079 0.00000 0.33049 0.00000 16 5ZZ 0.00000 -0.89645 0.00000 0.00000 0.00000 17 5XY -0.38032 0.00000 0.00000 0.00000 -0.38161 18 5XZ 0.55046 0.00000 0.00000 0.00000 -0.10870 19 5YZ 0.00000 0.00000 0.00000 -0.10870 0.00000 20 2 H 1S 0.00000 -0.45904 0.00000 -0.56846 0.00000 21 2S 0.00000 -0.24574 0.00000 0.17712 0.00000 22 3PX -0.25226 0.00000 0.58655 0.00000 -0.40925 23 3PY 0.00000 -0.00812 0.00000 -0.43239 0.00000 24 3PZ 0.00000 0.23338 0.00000 -0.43252 0.00000 25 3 H 1S 0.08647 -0.45904 0.00000 0.28423 0.49230 26 2S -0.03703 -0.24574 0.00000 -0.08856 -0.15339 27 3PX 0.00942 0.00703 -0.29328 -0.01002 -0.42660 28 3PY 0.15108 0.00406 0.50797 -0.41503 -0.01002 29 3PZ -0.24694 0.23338 0.00000 0.21626 0.37457 30 4 H 1S -0.08647 -0.45904 0.00000 0.28423 -0.49230 31 2S 0.03703 -0.24574 0.00000 -0.08856 0.15339 32 3PX 0.00942 -0.00703 -0.29328 0.01002 -0.42660 33 3PY -0.15108 0.00406 -0.50797 -0.41503 0.01002 34 3PZ 0.24694 0.23338 0.00000 0.21626 -0.37457 26 27 28 29 30 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 2.39055 2.39055 2.75829 2.95696 2.95696 1 1 N 1S 0.00000 0.00000 0.00417 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11771 0.00000 0.00000 3 2PX 0.22020 0.00000 0.00000 -0.00614 0.00000 4 2PY 0.00000 0.22020 0.00000 0.00000 0.00614 5 2PZ 0.00000 0.00000 -0.03783 0.00000 0.00000 6 3S 0.00000 0.00000 0.38353 0.00000 0.00000 7 3PX -0.08615 0.00000 0.00000 -0.42263 0.00000 8 3PY 0.00000 -0.08615 0.00000 0.00000 0.42263 9 3PZ 0.00000 0.00000 -0.62340 0.00000 0.00000 10 4S 0.00000 0.00000 0.31176 0.00000 0.00000 11 4PX 0.20656 0.00000 0.00000 0.00606 0.00000 12 4PY 0.00000 0.20656 0.00000 0.00000 -0.00606 13 4PZ 0.00000 0.00000 0.05397 0.00000 0.00000 14 5XX 0.00000 0.39424 -0.29840 0.00000 0.62662 15 5YY 0.00000 -0.39424 -0.29840 0.00000 -0.62662 16 5ZZ 0.00000 0.00000 0.72583 0.00000 0.00000 17 5XY 0.45522 0.00000 0.00000 -0.72356 0.00000 18 5XZ 0.61966 0.00000 0.00000 0.59170 0.00000 19 5YZ 0.00000 0.61966 0.00000 0.00000 -0.59170 20 2 H 1S 0.00000 0.48115 0.00809 0.00000 -0.02823 21 2S 0.00000 -0.49380 -0.28280 0.00000 -0.20575 22 3PX -0.24550 0.00000 0.00000 0.79705 0.00000 23 3PY 0.00000 0.13443 0.26460 0.00000 0.15336 24 3PZ 0.00000 -0.54673 0.58649 0.00000 0.37955 25 3 H 1S -0.41669 -0.24057 0.00809 -0.02445 0.01412 26 2S 0.42764 0.24690 -0.28280 -0.17818 0.10287 27 3PX 0.03945 0.16451 -0.22915 0.08424 0.41154 28 3PY 0.16451 -0.15052 -0.13230 -0.41154 -0.55945 29 3PZ 0.47348 0.27336 0.58649 0.32870 -0.18978 30 4 H 1S 0.41669 -0.24057 0.00809 0.02445 0.01412 31 2S -0.42764 0.24690 -0.28280 0.17818 0.10287 32 3PX 0.03945 -0.16451 0.22915 0.08424 -0.41154 33 3PY -0.16451 -0.15052 -0.13230 0.41154 -0.55945 34 3PZ -0.47348 0.27336 0.58649 -0.32870 -0.18978 31 32 33 34 (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.26549 3.40561 3.40561 3.96343 1 1 N 1S -0.21952 0.00000 0.00000 -0.43107 2 2S 0.71445 0.00000 0.00000 0.85161 3 2PX 0.00000 -0.85544 0.00000 0.00000 4 2PY 0.00000 0.00000 0.85544 0.00000 5 2PZ -0.36302 0.00000 0.00000 0.32518 6 3S 2.47096 0.00000 0.00000 2.54715 7 3PX 0.00000 -0.97260 0.00000 0.00000 8 3PY 0.00000 0.00000 0.97260 0.00000 9 3PZ -0.48683 0.00000 0.00000 0.03560 10 4S 0.53710 0.00000 0.00000 -0.17868 11 4PX 0.00000 0.03193 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.03193 0.00000 13 4PZ -0.13718 0.00000 0.00000 -0.14602 14 5XX -0.13783 0.00000 -0.88405 -1.80675 15 5YY -0.13783 0.00000 0.88405 -1.80675 16 5ZZ -0.78976 0.00000 0.00000 -1.32716 17 5XY 0.00000 1.02081 0.00000 0.00000 18 5XZ 0.00000 0.80345 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.80345 0.00000 20 2 H 1S -0.35878 0.00000 -1.05445 0.46162 21 2S -0.84489 0.00000 -0.60630 -0.30087 22 3PX 0.00000 0.02554 0.00000 0.00000 23 3PY 0.69544 0.00000 1.12438 -0.49073 24 3PZ -0.24364 0.00000 -0.42192 0.22680 25 3 H 1S -0.35878 -0.91318 0.52722 0.46162 26 2S -0.84489 -0.52507 0.30315 -0.30087 27 3PX -0.60227 -0.83690 0.49793 0.42499 28 3PY -0.34772 -0.49793 0.26194 0.24537 29 3PZ -0.24364 -0.36540 0.21096 0.22680 30 4 H 1S -0.35878 0.91318 0.52722 0.46162 31 2S -0.84489 0.52507 0.30315 -0.30087 32 3PX 0.60227 -0.83690 -0.49793 -0.42499 33 3PY -0.34772 0.49793 0.26194 0.24537 34 3PZ -0.24364 0.36540 0.21096 0.22680 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06114 2 2S -0.12097 0.40173 3 2PX 0.00000 0.00000 0.46805 4 2PY 0.00000 0.00000 0.00000 0.46805 5 2PZ -0.03569 0.08991 0.00000 0.00000 0.64425 6 3S -0.19582 0.43280 0.00000 0.00000 0.17526 7 3PX 0.00000 0.00000 0.22387 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22387 0.00000 9 3PZ -0.03230 0.08455 0.00000 0.00000 0.46031 10 4S -0.00716 0.01298 0.00000 0.00000 -0.03547 11 4PX 0.00000 0.00000 0.02200 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.02200 0.00000 13 4PZ -0.01671 0.03885 0.00000 0.00000 0.16841 14 5XX -0.01418 -0.00416 0.00000 -0.01178 0.01066 15 5YY -0.01418 -0.00416 0.00000 0.01178 0.01066 16 5ZZ -0.00785 -0.01922 0.00000 0.00000 -0.02702 17 5XY 0.00000 0.00000 -0.01360 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.02622 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.02622 0.00000 20 2 H 1S -0.05084 0.10374 0.00000 0.27585 -0.09994 21 2S 0.00031 -0.00316 0.00000 0.17136 -0.02094 22 3PX 0.00000 0.00000 0.01241 0.00000 0.00000 23 3PY 0.00697 -0.01356 0.00000 -0.00750 0.00893 24 3PZ -0.00424 0.00921 0.00000 0.00632 0.01785 25 3 H 1S -0.05084 0.10374 -0.23890 -0.13793 -0.09994 26 2S 0.00031 -0.00316 -0.14840 -0.08568 -0.02094 27 3PX -0.00604 0.01174 -0.00252 -0.00862 -0.00773 28 3PY -0.00349 0.00678 -0.00862 0.00743 -0.00447 29 3PZ -0.00424 0.00921 -0.00547 -0.00316 0.01785 30 4 H 1S -0.05084 0.10374 0.23890 -0.13793 -0.09994 31 2S 0.00031 -0.00316 0.14840 -0.08568 -0.02094 32 3PX 0.00604 -0.01174 -0.00252 0.00862 0.00773 33 3PY -0.00349 0.00678 0.00862 0.00743 -0.00447 34 3PZ -0.00424 0.00921 0.00547 -0.00316 0.01785 6 7 8 9 10 6 3S 0.47818 7 3PX 0.00000 0.10708 8 3PY 0.00000 0.00000 0.10708 9 3PZ 0.14655 0.00000 0.00000 0.32995 10 4S 0.00928 0.00000 0.00000 -0.02440 0.00279 11 4PX 0.00000 0.01052 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.01052 0.00000 0.00000 13 4PZ 0.06201 0.00000 0.00000 0.12113 -0.00856 14 5XX -0.00254 0.00000 -0.00563 0.00733 -0.00082 15 5YY -0.00254 0.00000 0.00563 0.00733 -0.00082 16 5ZZ -0.02312 0.00000 0.00000 -0.02010 0.00080 17 5XY 0.00000 -0.00651 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01254 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01254 0.00000 0.00000 20 2 H 1S 0.09697 0.00000 0.13194 -0.06526 0.01096 21 2S -0.00592 0.00000 0.08197 -0.01497 0.00114 22 3PX 0.00000 0.00594 0.00000 0.00000 0.00000 23 3PY -0.01320 0.00000 -0.00359 0.00561 -0.00118 24 3PZ 0.01194 0.00000 0.00302 0.01310 -0.00067 25 3 H 1S 0.09697 -0.11427 -0.06597 -0.06526 0.01096 26 2S -0.00592 -0.07098 -0.04098 -0.01497 0.00114 27 3PX 0.01143 -0.00121 -0.00412 -0.00486 0.00102 28 3PY 0.00660 -0.00412 0.00356 -0.00280 0.00059 29 3PZ 0.01194 -0.00262 -0.00151 0.01310 -0.00067 30 4 H 1S 0.09697 0.11427 -0.06597 -0.06526 0.01096 31 2S -0.00592 0.07098 -0.04098 -0.01497 0.00114 32 3PX -0.01143 -0.00121 0.00412 0.00486 -0.00102 33 3PY 0.00660 0.00412 0.00356 -0.00280 0.00059 34 3PZ 0.01194 0.00262 -0.00151 0.01310 -0.00067 11 12 13 14 15 11 4PX 0.00103 12 4PY 0.00000 0.00103 13 4PZ 0.00000 0.00000 0.04463 14 5XX 0.00000 -0.00055 0.00259 0.00067 15 5YY 0.00000 0.00055 0.00259 0.00008 0.00067 16 5ZZ 0.00000 0.00000 -0.00765 -0.00012 -0.00012 17 5XY -0.00064 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00123 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00123 0.00000 0.00066 -0.00066 20 2 H 1S 0.00000 0.01297 -0.02146 -0.01014 0.00374 21 2S 0.00000 0.00805 -0.00548 -0.00465 0.00398 22 3PX 0.00058 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00035 0.00175 0.00053 0.00015 24 3PZ 0.00000 0.00030 0.00493 0.00005 0.00037 25 3 H 1S -0.01123 -0.00648 -0.02146 0.00027 -0.00667 26 2S -0.00698 -0.00403 -0.00548 0.00182 -0.00249 27 3PX -0.00012 -0.00041 -0.00151 -0.00008 -0.00051 28 3PY -0.00041 0.00035 -0.00087 -0.00036 0.00002 29 3PZ -0.00026 -0.00015 0.00493 0.00029 0.00013 30 4 H 1S 0.01123 -0.00648 -0.02146 0.00027 -0.00667 31 2S 0.00698 -0.00403 -0.00548 0.00182 -0.00249 32 3PX -0.00012 0.00041 0.00151 0.00008 0.00051 33 3PY 0.00041 0.00035 -0.00087 -0.00036 0.00002 34 3PZ 0.00026 -0.00015 0.00493 0.00029 0.00013 16 17 18 19 20 16 5ZZ 0.00184 17 5XY 0.00000 0.00040 18 5XZ 0.00000 0.00076 0.00147 19 5YZ 0.00000 0.00000 0.00000 0.00147 20 2 H 1S -0.00034 0.00000 0.00000 -0.01545 0.21389 21 2S 0.00089 0.00000 0.00000 -0.00960 0.10418 22 3PX 0.00000 -0.00036 -0.00070 0.00000 0.00000 23 3PY 0.00019 0.00000 0.00000 0.00042 -0.01031 24 3PZ -0.00101 0.00000 0.00000 -0.00035 0.00300 25 3 H 1S -0.00034 0.00694 0.01338 0.00773 -0.02997 26 2S 0.00089 0.00431 0.00831 0.00480 -0.04731 27 3PX -0.00017 0.00007 0.00014 0.00048 0.00002 28 3PY -0.00010 0.00025 0.00048 -0.00042 0.00733 29 3PZ -0.00101 0.00016 0.00031 0.00018 -0.00259 30 4 H 1S -0.00034 -0.00694 -0.01338 0.00773 -0.02997 31 2S 0.00089 -0.00431 -0.00831 0.00480 -0.04731 32 3PX 0.00017 0.00007 0.00014 -0.00048 -0.00002 33 3PY -0.00010 -0.00025 -0.00048 -0.00042 0.00733 34 3PZ -0.00101 -0.00016 -0.00031 0.00018 -0.00259 21 22 23 24 25 21 2S 0.06342 22 3PX 0.00000 0.00033 23 3PY -0.00303 0.00000 0.00081 24 3PZ 0.00173 0.00000 -0.00011 0.00070 25 3 H 1S -0.04731 -0.00634 -0.00368 -0.00259 0.21389 26 2S -0.03069 -0.00394 0.00109 -0.00174 0.10418 27 3PX -0.00291 -0.00007 -0.00046 -0.00011 0.00893 28 3PY 0.00286 -0.00023 -0.00046 0.00011 0.00516 29 3PZ -0.00174 -0.00015 0.00004 0.00057 0.00300 30 4 H 1S -0.04731 0.00634 -0.00368 -0.00259 -0.02997 31 2S -0.03069 0.00394 0.00109 -0.00174 -0.04731 32 3PX 0.00291 -0.00007 0.00046 0.00011 -0.00636 33 3PY 0.00286 0.00023 -0.00046 0.00011 -0.00364 34 3PZ -0.00174 0.00015 0.00004 0.00057 -0.00259 26 27 28 29 30 26 2S 0.06342 27 3PX 0.00262 0.00069 28 3PY 0.00151 0.00021 0.00045 29 3PZ 0.00173 0.00010 0.00006 0.00070 30 4 H 1S -0.04731 0.00636 -0.00364 -0.00259 0.21389 31 2S -0.03069 0.00102 -0.00395 -0.00174 0.10418 32 3PX -0.00102 -0.00066 -0.00012 -0.00004 -0.00893 33 3PY -0.00395 0.00012 0.00013 -0.00015 0.00516 34 3PZ -0.00174 0.00004 -0.00015 0.00057 0.00300 31 32 33 34 31 2S 0.06342 32 3PX -0.00262 0.00069 33 3PY 0.00151 -0.00021 0.00045 34 3PZ 0.00173 -0.00010 0.00006 0.00070 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06114 2 2S -0.02688 0.40173 3 2PX 0.00000 0.00000 0.46805 4 2PY 0.00000 0.00000 0.00000 0.46805 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64425 6 3S -0.03365 0.33564 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11626 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11626 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23904 10 4S -0.00052 0.00532 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00372 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00372 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.02846 14 5XX -0.00071 -0.00265 0.00000 0.00000 0.00000 15 5YY -0.00071 -0.00265 0.00000 0.00000 0.00000 16 5ZZ -0.00040 -0.01223 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 -0.00174 0.02694 0.00000 0.08400 0.01156 21 2S 0.00002 -0.00134 0.00000 0.03121 0.00145 22 3PX 0.00000 0.00000 0.00184 0.00000 0.00000 23 3PY -0.00034 0.00408 0.00000 0.00237 0.00158 24 3PZ -0.00008 0.00105 0.00000 0.00112 0.00145 25 3 H 1S -0.00174 0.02694 0.06300 0.02100 0.01156 26 2S 0.00002 -0.00134 0.02341 0.00780 0.00145 27 3PX -0.00026 0.00306 0.00051 0.00174 0.00118 28 3PY -0.00009 0.00102 0.00174 0.00024 0.00039 29 3PZ -0.00008 0.00105 0.00084 0.00028 0.00145 30 4 H 1S -0.00174 0.02694 0.06300 0.02100 0.01156 31 2S 0.00002 -0.00134 0.02341 0.00780 0.00145 32 3PX -0.00026 0.00306 0.00051 0.00174 0.00118 33 3PY -0.00009 0.00102 0.00174 0.00024 0.00039 34 3PZ -0.00008 0.00105 0.00084 0.00028 0.00145 6 7 8 9 10 6 3S 0.47818 7 3PX 0.00000 0.10708 8 3PY 0.00000 0.00000 0.10708 9 3PZ 0.00000 0.00000 0.00000 0.32995 10 4S 0.00719 0.00000 0.00000 0.00000 0.00279 11 4PX 0.00000 0.00688 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00688 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.07920 0.00000 14 5XX -0.00170 0.00000 0.00000 0.00000 -0.00033 15 5YY -0.00170 0.00000 0.00000 0.00000 -0.00033 16 5ZZ -0.01550 0.00000 0.00000 0.00000 0.00032 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 0.03943 0.00000 0.06829 0.01283 0.00347 21 2S -0.00416 0.00000 0.04117 0.00286 0.00083 22 3PX 0.00000 0.00143 0.00000 0.00000 0.00000 23 3PY 0.00263 0.00000 0.00013 0.00059 0.00006 24 3PZ 0.00091 0.00000 0.00032 0.00264 -0.00001 25 3 H 1S 0.03943 0.05121 0.01707 0.01283 0.00347 26 2S -0.00416 0.03088 0.01029 0.00286 0.00083 27 3PX 0.00198 -0.00004 0.00049 0.00044 0.00004 28 3PY 0.00066 0.00049 0.00061 0.00015 0.00001 29 3PZ 0.00091 0.00024 0.00008 0.00264 -0.00001 30 4 H 1S 0.03943 0.05121 0.01707 0.01283 0.00347 31 2S -0.00416 0.03088 0.01029 0.00286 0.00083 32 3PX 0.00198 -0.00004 0.00049 0.00044 0.00004 33 3PY 0.00066 0.00049 0.00061 0.00015 0.00001 34 3PZ 0.00091 0.00024 0.00008 0.00264 -0.00001 11 12 13 14 15 11 4PX 0.00103 12 4PY 0.00000 0.00103 13 4PZ 0.00000 0.00000 0.04463 14 5XX 0.00000 0.00000 0.00000 0.00067 15 5YY 0.00000 0.00000 0.00000 0.00003 0.00067 16 5ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 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 0.00000 0.00341 0.00215 -0.00146 0.00175 21 2S 0.00000 0.00379 0.00098 -0.00176 0.00177 22 3PX 0.00007 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00002 0.00003 -0.00007 -0.00005 24 3PZ 0.00000 0.00000 0.00052 0.00000 0.00010 25 3 H 1S 0.00256 0.00085 0.00215 0.00010 -0.00150 26 2S 0.00284 0.00095 0.00098 0.00078 -0.00098 27 3PX -0.00001 0.00001 0.00002 -0.00001 -0.00012 28 3PY 0.00001 0.00004 0.00001 -0.00010 0.00000 29 3PZ 0.00000 0.00000 0.00052 0.00006 0.00001 30 4 H 1S 0.00256 0.00085 0.00215 0.00010 -0.00150 31 2S 0.00284 0.00095 0.00098 0.00078 -0.00098 32 3PX -0.00001 0.00001 0.00002 -0.00001 -0.00012 33 3PY 0.00001 0.00004 0.00001 -0.00010 0.00000 34 3PZ 0.00000 0.00000 0.00052 0.00006 0.00001 16 17 18 19 20 16 5ZZ 0.00184 17 5XY 0.00000 0.00040 18 5XZ 0.00000 0.00000 0.00147 19 5YZ 0.00000 0.00000 0.00000 0.00147 20 2 H 1S -0.00006 0.00000 0.00000 0.00328 0.21389 21 2S 0.00035 0.00000 0.00000 0.00042 0.06858 22 3PX 0.00000 -0.00012 0.00009 0.00000 0.00000 23 3PY -0.00004 0.00000 0.00000 0.00010 0.00000 24 3PZ 0.00006 0.00000 0.00000 -0.00007 0.00000 25 3 H 1S -0.00006 0.00168 0.00246 0.00082 -0.00095 26 2S 0.00035 0.00021 0.00031 0.00010 -0.00877 27 3PX -0.00003 0.00001 0.00002 0.00008 0.00000 28 3PY -0.00001 -0.00002 0.00008 0.00001 0.00024 29 3PZ 0.00006 0.00003 -0.00005 -0.00002 0.00000 30 4 H 1S -0.00006 0.00168 0.00246 0.00082 -0.00095 31 2S 0.00035 0.00021 0.00031 0.00010 -0.00877 32 3PX -0.00003 0.00001 0.00002 0.00008 0.00000 33 3PY -0.00001 -0.00002 0.00008 0.00001 0.00024 34 3PZ 0.00006 0.00003 -0.00005 -0.00002 0.00000 21 22 23 24 25 21 2S 0.06342 22 3PX 0.00000 0.00033 23 3PY 0.00000 0.00000 0.00081 24 3PZ 0.00000 0.00000 0.00000 0.00070 25 3 H 1S -0.00877 0.00012 0.00012 0.00000 0.21389 26 2S -0.01408 0.00023 -0.00011 0.00000 0.06858 27 3PX -0.00017 0.00000 0.00001 0.00000 0.00000 28 3PY 0.00029 0.00001 0.00002 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00877 0.00012 0.00012 0.00000 -0.00095 31 2S -0.01408 0.00023 -0.00011 0.00000 -0.00877 32 3PX -0.00017 0.00000 0.00001 0.00000 0.00024 33 3PY 0.00029 0.00001 0.00002 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.06342 27 3PX 0.00000 0.00069 28 3PY 0.00000 0.00000 0.00045 29 3PZ 0.00000 0.00000 0.00000 0.00070 30 4 H 1S -0.00877 0.00024 0.00000 0.00000 0.21389 31 2S -0.01408 0.00012 0.00000 0.00000 0.06858 32 3PX 0.00012 0.00003 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 0.00000 0.00000 31 32 33 34 31 2S 0.06342 32 3PX 0.00000 0.00069 33 3PY 0.00000 0.00000 0.00045 34 3PZ 0.00000 0.00000 0.00000 0.00070 Gross orbital populations: 1 1 1 N 1S 1.99183 2 2S 0.79049 3 2PX 0.76883 4 2PY 0.76883 5 2PZ 0.95987 6 3S 0.88488 7 3PX 0.39722 8 3PY 0.39722 9 3PZ 0.70495 10 4S 0.02748 11 4PX 0.02250 12 4PY 0.02250 13 4PZ 0.16332 14 5XX -0.00636 15 5YY -0.00636 16 5ZZ -0.02513 17 5XY 0.00411 18 5XZ 0.00720 19 5YZ 0.00720 20 2 H 1S 0.51736 21 2S 0.16412 22 3PX 0.00435 23 3PY 0.01192 24 3PZ 0.00872 25 3 H 1S 0.51736 26 2S 0.16412 27 3PX 0.01003 28 3PY 0.00624 29 3PZ 0.00872 30 4 H 1S 0.51736 31 2S 0.16412 32 3PX 0.01003 33 3PY 0.00624 34 3PZ 0.00872 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819226 0.353788 0.353788 0.353788 2 H 0.353788 0.416318 -0.031818 -0.031818 3 H 0.353788 -0.031818 0.416318 -0.031818 4 H 0.353788 -0.031818 -0.031818 0.416318 Mulliken atomic charges: 1 1 N -0.880590 2 H 0.293530 3 H 0.293530 4 H 0.293530 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): = 27.3315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7645 Tot= 1.7645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3080 YY= -6.3080 ZZ= -9.8418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1779 YY= 1.1779 ZZ= -2.3558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9225 ZZZ= -1.7758 XYY= 0.0000 XXY= -0.9225 XXZ= -0.8990 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8990 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7104 YYYY= -10.7104 ZZZZ= -15.1584 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3277 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5701 XXZZ= -4.3988 YYZZ= -4.3988 XXYZ= 0.3277 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190586990552D+01 E-N=-1.554899139599D+02 KE= 5.598289898874D+01 Symmetry A' KE= 5.333694471214D+01 Symmetry A" KE= 2.645954276599D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.324949 21.959318 2 (A1)--O -0.857750 1.832900 3 (E)--O -0.469231 1.322977 4 (E)--O -0.469231 1.322977 5 (A1)--O -0.268163 1.553278 6 (A1)--V 0.016150 0.554437 7 (E)--V 0.089483 0.407823 8 (E)--V 0.089483 0.407823 9 (A1)--V 0.118516 0.491461 10 (E)--V 0.195567 0.933986 11 (E)--V 0.195567 0.933986 12 (A1)--V 0.252024 1.048596 13 (E)--V 0.828348 2.475790 14 (E)--V 0.828348 2.475790 15 (A1)--V 0.879218 2.833344 16 (E)--V 0.914089 2.269159 17 (E)--V 0.914089 2.269159 18 (A1)--V 1.059918 2.523396 19 (A1)--V 1.124343 2.103615 20 (E)--V 1.411590 2.421636 21 (E)--V 1.411590 2.421636 22 (A1)--V 1.853175 2.910873 23 (A2)--V 2.067834 2.907983 24 (E)--V 2.240285 3.211294 25 (E)--V 2.240285 3.211294 26 (E)--V 2.390546 3.520739 27 (E)--V 2.390546 3.520739 28 (A1)--V 2.758292 3.672457 29 (E)--V 2.956960 3.945002 30 (E)--V 2.956960 3.945002 31 (A1)--V 3.265492 5.870748 32 (E)--V 3.405612 5.369664 33 (E)--V 3.405612 5.369664 34 (A1)--V 3.963426 8.780586 Total kinetic energy from orbitals= 5.598289898874D+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 MO 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) 1.99981 -14.18876 2 N 1 S Val( 2S) 1.51634 -0.59329 3 N 1 S Ryd( 4S) 0.00050 1.22520 4 N 1 S Ryd( 5S) 0.00000 3.14236 5 N 1 S Ryd( 3S) 0.00000 0.91254 6 N 1 px Val( 2p) 1.38976 -0.18047 7 N 1 px Ryd( 3p) 0.00395 0.37150 8 N 1 px Ryd( 4p) 0.00000 0.74539 9 N 1 py Val( 2p) 1.38976 -0.18047 10 N 1 py Ryd( 3p) 0.00395 0.37150 11 N 1 py Ryd( 4p) 0.00000 0.74539 12 N 1 pz Val( 2p) 1.85934 -0.23383 13 N 1 pz Ryd( 3p) 0.01336 0.30085 14 N 1 pz Ryd( 4p) 0.00000 0.73857 15 N 1 dxy Ryd( 3d) 0.00021 2.43570 16 N 1 dxz Ryd( 3d) 0.00142 2.22640 17 N 1 dyz Ryd( 3d) 0.00142 2.22640 18 N 1 dx2y2 Ryd( 3d) 0.00021 2.43570 19 N 1 dz2 Ryd( 3d) 0.00149 2.09605 20 H 2 S Val( 1S) 0.60443 0.15164 21 H 2 S Ryd( 2S) 0.00033 0.59504 22 H 2 px Ryd( 2p) 0.00027 2.31385 23 H 2 py Ryd( 2p) 0.00061 2.97903 24 H 2 pz Ryd( 2p) 0.00053 2.37288 25 H 3 S Val( 1S) 0.60443 0.15164 26 H 3 S Ryd( 2S) 0.00033 0.59504 27 H 3 px Ryd( 2p) 0.00052 2.81273 28 H 3 py Ryd( 2p) 0.00036 2.48014 29 H 3 pz Ryd( 2p) 0.00053 2.37288 30 H 4 S Val( 1S) 0.60443 0.15164 31 H 4 S Ryd( 2S) 0.00033 0.59504 32 H 4 px Ryd( 2p) 0.00052 2.81273 33 H 4 py Ryd( 2p) 0.00036 2.48014 34 H 4 pz Ryd( 2p) 0.00053 2.37288 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 -1.18151 1.99981 6.15520 0.02650 8.18151 H 2 0.39384 0.00000 0.60443 0.00173 0.60616 H 3 0.39384 0.00000 0.60443 0.00173 0.60616 H 4 0.39384 0.00000 0.60443 0.00173 0.60616 ======================================================================= * Total * 0.00000 1.99981 7.96850 0.03169 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9904% of 2) Valence 7.96850 ( 99.6062% of 8) Natural Minimal Basis 9.96831 ( 99.6831% of 10) Natural Rydberg Basis 0.03169 ( 0.3169% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 4.64)3p( 0.02) H 2 1S( 0.60) H 3 1S( 0.60) H 4 1S( 0.60) 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 9.99665 0.00335 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.990% of 2) Valence Lewis 7.99684 ( 99.960% of 8) ================== ============================ Total Lewis 9.99665 ( 99.966% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00335 ( 0.034% of 10) ================== ============================ Total non-Lewis 0.00335 ( 0.034% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99962) BD ( 1) N 1 - H 2 ( 69.74%) 0.8351* N 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.08%) 0.0000 0.5138 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.8149 -0.0435 0.0000 -0.2632 -0.0034 0.0002 0.0000 0.0000 -0.0260 -0.0099 -0.0012 ( 30.26%) 0.5501* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0000 0.0000 -0.0312 0.0071 2. (1.99962) BD ( 1) N 1 - H 3 ( 69.74%) 0.8351* N 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.08%) 0.0000 0.5138 0.0057 0.0000 0.0000 -0.7057 0.0376 0.0000 -0.4074 0.0217 0.0000 -0.2632 -0.0034 0.0002 0.0086 0.0225 0.0130 0.0050 -0.0012 ( 30.26%) 0.5501* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0000 0.0270 0.0156 0.0071 3. (1.99962) BD ( 1) N 1 - H 4 ( 69.74%) 0.8351* N 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.08%) 0.0000 0.5138 0.0057 0.0000 0.0000 0.7057 -0.0376 0.0000 -0.4074 0.0217 0.0000 -0.2632 -0.0034 0.0002 -0.0086 -0.0225 0.0130 0.0050 -0.0012 ( 30.26%) 0.5501* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0000 -0.0270 0.0156 0.0071 4. (1.99981) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99796) LP ( 1) N 1 s( 20.68%)p 3.83( 79.24%)d 0.00( 0.07%) 0.0001 0.4546 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8864 0.0816 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 6. (0.00000) RY*( 1) N 1 s( 99.97%)p 0.00( 0.03%)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( 0.00%)p 1.00(100.00%)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. (0.00001) RY*( 8) N 1 s( 0.10%)p99.99( 99.90%)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( 0.01%)d99.99( 99.99%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 18. (0.00000) RY*(13) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 19. (0.00000) RY*(14) N 1 s( 0.02%)p 2.68( 0.05%)d99.99( 99.93%) 20. (0.00070) RY*( 1) H 2 s( 35.48%)p 1.82( 64.52%) 0.0060 0.5956 0.0000 0.0095 -0.8032 21. (0.00027) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00014) RY*( 3) H 2 s( 56.09%)p 0.78( 43.91%) 0.0071 0.7489 0.0000 0.3549 0.5596 23. (0.00000) RY*( 4) H 2 s( 8.53%)p10.72( 91.47%) 24. (0.00070) RY*( 1) H 3 s( 35.48%)p 1.82( 64.52%) 0.0060 0.5956 -0.0082 -0.0047 -0.8032 25. (0.00027) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 26. (0.00014) RY*( 3) H 3 s( 56.09%)p 0.78( 43.91%) 0.0071 0.7489 -0.3073 -0.1774 0.5596 27. (0.00000) RY*( 4) H 3 s( 8.53%)p10.72( 91.47%) 28. (0.00070) RY*( 1) H 4 s( 35.48%)p 1.82( 64.52%) 0.0060 0.5956 0.0082 -0.0047 -0.8032 29. (0.00027) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 30. (0.00014) RY*( 3) H 4 s( 56.09%)p 0.78( 43.91%) 0.0071 0.7489 0.3073 -0.1774 0.5596 31. (0.00000) RY*( 4) H 4 s( 8.53%)p10.72( 91.47%) 32. (0.00000) BD*( 1) N 1 - H 2 ( 30.26%) 0.5501* N 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.08%) ( 69.74%) -0.8351* H 2 s( 99.90%)p 0.00( 0.10%) 33. (0.00000) BD*( 1) N 1 - H 3 ( 30.26%) 0.5501* N 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.08%) ( 69.74%) -0.8351* H 3 s( 99.90%)p 0.00( 0.10%) 34. (0.00000) BD*( 1) N 1 - H 4 ( 30.26%) 0.5501* N 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.08%) ( 69.74%) -0.8351* H 4 s( 99.90%)p 0.00( 0.10%) 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 2 110.8 90.0 109.0 90.0 1.8 -- -- -- 2. BD ( 1) N 1 - H 3 110.8 210.0 109.0 210.0 1.8 -- -- -- 3. BD ( 1) N 1 - H 4 110.8 330.0 109.0 330.0 1.8 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 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 0.91 2.11 0.039 5. LP ( 1) N 1 / 24. RY*( 1) H 3 0.91 2.11 0.039 5. LP ( 1) N 1 / 28. RY*( 1) H 4 0.91 2.11 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99962 -0.62525 2. BD ( 1) N 1 - H 3 1.99962 -0.62525 3. BD ( 1) N 1 - H 4 1.99962 -0.62525 4. CR ( 1) N 1 1.99981 -14.18856 5. LP ( 1) N 1 1.99796 -0.32015 20(v),24(v),28(v) 6. RY*( 1) N 1 0.00000 1.22504 7. RY*( 2) N 1 0.00000 3.14236 8. RY*( 3) N 1 0.00000 0.91254 9. RY*( 4) N 1 0.00000 0.36398 10. RY*( 5) N 1 0.00000 0.74540 11. RY*( 6) N 1 0.00000 0.36398 12. RY*( 7) N 1 0.00000 0.74540 13. RY*( 8) N 1 0.00001 0.30480 14. RY*( 9) N 1 0.00000 0.73854 15. RY*( 10) N 1 0.00000 2.43331 16. RY*( 11) N 1 0.00000 2.22323 17. RY*( 12) N 1 0.00000 2.22300 18. RY*( 13) N 1 0.00000 2.43354 19. RY*( 14) N 1 0.00000 2.09675 20. RY*( 1) H 2 0.00070 1.78528 21. RY*( 2) H 2 0.00027 2.31385 22. RY*( 3) H 2 0.00014 1.38096 23. RY*( 4) H 2 0.00000 2.77158 24. RY*( 1) H 3 0.00070 1.78528 25. RY*( 2) H 3 0.00027 2.31385 26. RY*( 3) H 3 0.00014 1.38096 27. RY*( 4) H 3 0.00000 2.77158 28. RY*( 1) H 4 0.00070 1.78528 29. RY*( 2) H 4 0.00027 2.31385 30. RY*( 3) H 4 0.00014 1.38096 31. RY*( 4) H 4 0.00000 2.77158 32. BD*( 1) N 1 - H 2 0.00000 0.50386 33. BD*( 1) N 1 - H 3 0.00000 0.50386 34. BD*( 1) N 1 - H 4 0.00000 0.50386 ------------------------------- Total Lewis 9.99665 ( 99.9665%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00335 ( 0.0335%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-266|SP|RB3LYP|6-31+G(d,p)|H3N1|LL4010|19-Nov-2012|0||# r b3lyp/6-31+g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=connecti vity||NH3 MO||0,1|N,0,0.,0.,0.10823325|H,0,0.00000026,0.94950436,-0.25 254425|H,0,-0.82229503,-0.47475195,-0.25254425|H,0,0.82229477,-0.47475 24,-0.25254425||Version=EM64W-G09RevC.01|State=1-A1|HF=-56.5669851|RMS D=1.942e-009|Dipole=0.,0.,-0.6941941|Quadrupole=0.8757582,0.8757582,-1 .7515164,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 20:01:52 2012.