Entering Link 1 = C:\G03W\l1.exe PID= 356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 08-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\jyx08\3rd Year Computational Lab\Module 2\miniproject\ NH3_MO.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------ # freq hf/3-21g geom=connectivity pop=(full,nbo) ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- NH3 frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.00591 B2 1.00591 B3 1.00591 A1 116.2511 A2 116.2511 D1 142.47596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0059 calculate D2E/DX2 analytically ! ! B2 1.0059 calculate D2E/DX2 analytically ! ! B3 1.0059 calculate D2E/DX2 analytically ! ! A1 116.2511 calculate D2E/DX2 analytically ! ! A2 116.2511 calculate D2E/DX2 analytically ! ! D1 142.476 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.005914 3 1 0 0.902168 0.000000 -0.444922 4 1 0 -0.715508 -0.549505 -0.444922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005914 0.000000 3 H 1.005914 1.708459 0.000000 4 H 1.005914 1.708459 1.708459 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V 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 0.059184 2 1 0 0.000000 0.986379 -0.138095 3 1 0 -0.854229 -0.493189 -0.138095 4 1 0 0.854229 -0.493189 -0.138095 --------------------------------------------------------------------- Rotational constants (GHZ): 322.3881167 322.3881167 171.8000067 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9766085746 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 11 4 NBsUse= 15 1.00D-06 NBFU= 11 4 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-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 integrals in memory in canonical form, NReq= 827987. SCF Done: E(RHF) = -55.8712755389 A.U. after 9 cycles Convg = 0.9038D-08 -V/T = 2.0029 S**2 = 0.0000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 15 NOA= 5 NOB= 5 NVA= 10 NVB= 10 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 807453. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807501. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 48 with in-core refinement. Isotropic polarizability for W= 0.000000 5.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.42531 -1.10555 -0.62063 -0.62063 -0.37850 Alpha virt. eigenvalues -- 0.27627 0.37968 0.37968 1.21339 1.21339 Alpha virt. eigenvalues -- 1.23748 1.40994 1.60295 1.60295 2.55717 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O EIGENVALUES -- -15.42531 -1.10555 -0.62063 -0.62063 -0.37850 1 1 N 1S 0.98541 -0.21861 0.00000 0.00000 -0.04168 2 2S 0.09770 0.20094 0.00000 0.00000 0.04116 3 2PX 0.00000 0.00000 0.00000 0.37978 0.00000 4 2PY 0.00000 0.00000 0.37978 0.00000 0.00000 5 2PZ -0.00204 -0.04647 0.00000 0.00000 0.47852 6 3S -0.04864 0.65477 0.00000 0.00000 0.18259 7 3PX 0.00000 0.00000 0.00000 0.34629 0.00000 8 3PY 0.00000 0.00000 0.34629 0.00000 0.00000 9 3PZ 0.00364 -0.04845 0.00000 0.00000 0.63742 10 2 H 1S 0.00087 0.12195 0.26399 0.00000 -0.02750 11 2S 0.00870 0.02724 0.21086 0.00000 -0.02614 12 3 H 1S 0.00087 0.12195 -0.13200 -0.22862 -0.02750 13 2S 0.00870 0.02724 -0.10543 -0.18261 -0.02614 14 4 H 1S 0.00087 0.12195 -0.13200 0.22862 -0.02750 15 2S 0.00870 0.02724 -0.10543 0.18261 -0.02614 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V EIGENVALUES -- 0.27627 0.37968 0.37968 1.21339 1.21339 1 1 N 1S -0.15548 0.00000 0.00000 0.00000 0.00000 2 2S 0.04034 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.29010 0.00000 -0.06033 0.00000 4 2PY 0.00000 0.00000 -0.29010 0.00000 0.06033 5 2PZ -0.07952 0.00000 0.00000 0.00000 0.00000 6 3S 1.60378 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.03853 0.00000 0.81103 0.00000 8 3PY 0.00000 0.00000 -1.03853 0.00000 -0.81103 9 3PZ -0.22566 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.04208 0.00000 0.03465 0.00000 1.10589 11 2S -0.79884 0.00000 1.49563 0.00000 -0.50197 12 3 H 1S -0.04208 0.03000 -0.01732 0.95773 -0.55294 13 2S -0.79884 1.29525 -0.74781 -0.43472 0.25099 14 4 H 1S -0.04208 -0.03000 -0.01732 -0.95773 -0.55294 15 2S -0.79884 -1.29525 -0.74781 0.43472 0.25099 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V EIGENVALUES -- 1.23748 1.40994 1.60295 1.60295 2.55717 1 1 N 1S 0.09506 -0.01192 0.00000 0.00000 0.03927 2 2S -0.07109 0.01252 0.00000 0.00000 -1.78074 3 2PX 0.00000 0.00000 0.00000 -1.12266 0.00000 4 2PY 0.00000 0.00000 -1.12266 0.00000 0.00000 5 2PZ 0.02494 1.06227 0.00000 0.00000 0.05144 6 3S -0.23899 0.14556 0.00000 0.00000 2.51633 7 3PX 0.00000 0.00000 0.00000 1.44110 0.00000 8 3PY 0.00000 0.00000 1.44110 0.00000 0.00000 9 3PZ 0.18278 -0.98804 0.00000 0.00000 -0.21380 10 2 H 1S 0.78047 -0.00059 0.16538 0.00000 -0.15866 11 2S -0.35525 -0.08729 -0.91703 0.00000 -0.45676 12 3 H 1S 0.78047 -0.00059 -0.08269 -0.14322 -0.15866 13 2S -0.35525 -0.08729 0.45852 0.79417 -0.45676 14 4 H 1S 0.78047 -0.00059 -0.08269 0.14322 -0.15866 15 2S -0.35525 -0.08729 0.45852 -0.79417 -0.45676 DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 2.04114 2 2S 0.10126 0.10323 3 2PX 0.00000 0.00000 0.28846 4 2PY 0.00000 0.00000 0.00000 0.28846 5 2PZ -0.02359 0.02032 0.00000 0.00000 0.46230 6 3S -0.39736 0.26866 0.00000 0.00000 0.11409 7 3PX 0.00000 0.00000 0.26303 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.26303 0.00000 9 3PZ -0.02478 0.03371 0.00000 0.00000 0.61453 10 2 H 1S -0.04932 0.04691 0.00000 0.20052 -0.03766 11 2S 0.00742 0.01050 0.00000 0.16016 -0.02758 12 3 H 1S -0.04932 0.04691 -0.17365 -0.10026 -0.03766 13 2S 0.00742 0.01050 -0.13870 -0.08008 -0.02758 14 4 H 1S -0.04932 0.04691 0.17365 -0.10026 -0.03766 15 2S 0.00742 0.01050 0.13870 -0.08008 -0.02758 6 7 8 9 10 6 3S 0.92885 7 3PX 0.00000 0.23983 8 3PY 0.00000 0.00000 0.23983 9 3PZ 0.16897 0.00000 0.00000 0.81732 10 2 H 1S 0.14957 0.00000 0.18284 -0.04687 0.17064 11 2S 0.02529 0.00000 0.14604 -0.03589 0.11943 12 3 H 1S 0.14957 -0.15834 -0.09142 -0.04687 -0.03843 13 2S 0.02529 -0.12647 -0.07302 -0.03589 -0.04757 14 4 H 1S 0.14957 0.15834 -0.09142 -0.04687 -0.03843 15 2S 0.02529 0.12647 -0.07302 -0.03589 -0.04757 11 12 13 14 15 11 2S 0.09192 12 3 H 1S -0.04757 0.17064 13 2S -0.04146 0.11943 0.09192 14 4 H 1S -0.04757 -0.03843 -0.04757 0.17064 15 2S -0.04146 -0.04757 -0.04146 0.11943 0.09192 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.04114 2 2S 0.01974 0.10323 3 2PX 0.00000 0.00000 0.28846 4 2PY 0.00000 0.00000 0.00000 0.28846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46230 6 3S -0.07320 0.20209 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13572 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13572 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.31710 10 2 H 1S -0.00110 0.00844 0.00000 0.04895 0.00184 11 2S 0.00052 0.00367 0.00000 0.02562 0.00088 12 3 H 1S -0.00110 0.00844 0.03671 0.01224 0.00184 13 2S 0.00052 0.00367 0.01921 0.00640 0.00088 14 4 H 1S -0.00110 0.00844 0.03671 0.01224 0.00184 15 2S 0.00052 0.00367 0.01921 0.00640 0.00088 6 7 8 9 10 6 3S 0.92885 7 3PX 0.00000 0.23983 8 3PY 0.00000 0.00000 0.23983 9 3PZ 0.00000 0.00000 0.00000 0.81732 10 2 H 1S 0.05400 0.00000 0.09875 0.00506 0.17064 11 2S 0.01633 0.00000 0.07349 0.00361 0.07714 12 3 H 1S 0.05400 0.07406 0.02469 0.00506 -0.00043 13 2S 0.01633 0.05512 0.01837 0.00361 -0.00636 14 4 H 1S 0.05400 0.07406 0.02469 0.00506 -0.00043 15 2S 0.01633 0.05512 0.01837 0.00361 -0.00636 11 12 13 14 15 11 2S 0.09192 12 3 H 1S -0.00636 0.17064 13 2S -0.01596 0.07714 0.09192 14 4 H 1S -0.00636 -0.00043 -0.00636 0.17064 15 2S -0.01596 -0.00636 -0.01596 0.07714 0.09192 Gross orbital populations: 1 1 1 N 1S 1.98594 2 2S 0.36137 3 2PX 0.53603 4 2PY 0.53603 5 2PZ 0.78755 6 3S 1.26873 7 3PX 0.63392 8 3PY 0.63392 9 3PZ 1.16044 10 2 H 1S 0.45013 11 2S 0.24855 12 3 H 1S 0.45013 13 2S 0.24855 14 4 H 1S 0.45013 15 2S 0.24855 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.883750 0.340063 0.340063 0.340063 2 H 0.340063 0.416841 -0.029108 -0.029108 3 H 0.340063 -0.029108 0.416841 -0.029108 4 H 0.340063 -0.029108 -0.029108 0.416841 Mulliken atomic charges: 1 1 N -0.903939 2 H 0.301313 3 H 0.301313 4 H 0.301313 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.633943 2 H 0.211314 3 H 0.211314 4 H 0.211314 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 25.4894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2885 Tot= 1.2885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5312 YY= -5.5312 ZZ= -8.8094 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0927 YY= 1.0927 ZZ= -2.1855 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0692 ZZZ= -0.9286 XYY= 0.0000 XXY= -1.0692 XXZ= -0.5476 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5476 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.2490 YYYY= -8.2490 ZZZZ= -7.4794 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1954 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7497 XXZZ= -2.8882 YYZZ= -2.8882 XXYZ= 0.1954 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.197660857464D+01 E-N=-1.551042220607D+02 KE= 5.570967977109D+01 Symmetry A' KE= 5.319746698613D+01 Symmetry A" KE= 2.512212784956D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.42531 21.91332 2 (A1)--O -1.10555 1.81168 3 (E)--O -0.62063 1.25611 4 (E)--O -0.62063 1.25611 5 (A1)--O -0.37850 1.61763 6 (A1)--V 0.27627 1.16308 7 (E)--V 0.37968 1.01811 8 (E)--V 0.37968 1.01811 9 (E)--V 1.21339 2.14336 10 (E)--V 1.21339 2.14336 11 (A1)--V 1.23748 2.61090 12 (A1)--V 1.40994 3.80248 13 (E)--V 1.60295 4.22410 14 (E)--V 1.60295 4.22410 15 (A1)--V 2.55717 4.69317 Total kinetic energy from orbitals= 5.570967977109D+01 Exact polarizability: 7.895 0.000 7.895 0.000 0.000 1.889 Approx polarizability: 5.911 0.000 5.911 0.000 0.000 1.481 ******************************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: 789 in NPA, 970 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99961 -15.26723 2 N 1 S Val( 2S) 1.42915 -0.70253 3 N 1 S Ryd( 3S) 0.00001 2.53454 4 N 1 px Val( 2p) 1.36585 -0.19031 5 N 1 px Ryd( 3p) 0.00046 1.52187 6 N 1 py Val( 2p) 1.36585 -0.19031 7 N 1 py Ryd( 3p) 0.00046 1.52187 8 N 1 pz Val( 2p) 1.95587 -0.36339 9 N 1 pz Ryd( 3p) 0.00130 1.40797 10 H 2 S Val( 1S) 0.62665 0.22614 11 H 2 S Ryd( 2S) 0.00050 0.92380 12 H 3 S Val( 1S) 0.62665 0.22614 13 H 3 S Ryd( 2S) 0.00050 0.92380 14 H 4 S Val( 1S) 0.62665 0.22614 15 H 4 S Ryd( 2S) 0.00050 0.92380 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.11856 1.99961 6.11672 0.00223 8.11856 H 2 0.37285 0.00000 0.62665 0.00050 0.62715 H 3 0.37285 0.00000 0.62665 0.00050 0.62715 H 4 0.37285 0.00000 0.62665 0.00050 0.62715 ======================================================================= * Total * 0.00000 1.99961 7.99667 0.00372 10.00000 Natural Population -------------------------------------------------------- Core 1.99961 ( 99.9806% of 2) Valence 7.99667 ( 99.9584% of 8) Natural Minimal Basis 9.99628 ( 99.9628% of 10) Natural Rydberg Basis 0.00372 ( 0.0372% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.69) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) 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 9.99834 0.00166 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99961 ( 99.981% of 2) Valence Lewis 7.99873 ( 99.984% of 8) ================== ============================ Total Lewis 9.99834 ( 99.983% of 10) ----------------------------------------------------- Valence non-Lewis 0.00016 ( 0.002% of 10) Rydberg non-Lewis 0.00150 ( 0.015% of 10) ================== ============================ Total non-Lewis 0.00166 ( 0.017% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99959) BD ( 1) N 1 - H 2 ( 68.66%) 0.8286* N 1 s( 31.01%)p 2.22( 68.99%) 0.0001 0.5568 0.0004 0.0000 0.0000 0.8164 0.0150 -0.1525 0.0031 ( 31.34%) 0.5598* H 2 s(100.00%) 1.0000 0.0004 2. (1.99959) BD ( 1) N 1 - H 3 ( 68.66%) 0.8286* N 1 s( 31.01%)p 2.22( 68.99%) 0.0001 0.5568 0.0004 -0.7070 -0.0130 -0.4082 -0.0075 -0.1525 0.0031 ( 31.34%) 0.5598* H 3 s(100.00%) 1.0000 0.0004 3. (1.99959) BD ( 1) N 1 - H 4 ( 68.66%) 0.8286* N 1 s( 31.01%)p 2.22( 68.99%) 0.0001 0.5568 0.0004 0.7070 0.0130 -0.4082 -0.0075 -0.1525 0.0031 ( 31.34%) 0.5598* H 4 s(100.00%) 1.0000 0.0004 4. (1.99961) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99995) LP ( 1) N 1 s( 6.98%)p13.33( 93.02%) 0.0000 0.2641 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9642 -0.0250 6. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00001) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00050) RY*( 1) H 2 s(100.00%) -0.0004 1.0000 11. (0.00050) RY*( 1) H 3 s(100.00%) -0.0004 1.0000 12. (0.00050) RY*( 1) H 4 s(100.00%) -0.0004 1.0000 13. (0.00005) BD*( 1) N 1 - H 2 ( 31.34%) 0.5598* N 1 s( 31.01%)p 2.22( 68.99%) ( 68.66%) -0.8286* H 2 s(100.00%) 14. (0.00005) BD*( 1) N 1 - H 3 ( 31.34%) 0.5598* N 1 s( 31.01%)p 2.22( 68.99%) ( 68.66%) -0.8286* H 3 s(100.00%) 15. (0.00005) BD*( 1) N 1 - H 4 ( 31.34%) 0.5598* N 1 s( 31.01%)p 2.22( 68.99%) ( 68.66%) -0.8286* H 4 s(100.00%) 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 2 101.3 90.0 100.2 90.0 1.1 -- -- -- 2. BD ( 1) N 1 - H 3 101.3 210.0 100.2 210.0 1.1 -- -- -- 3. BD ( 1) N 1 - H 4 101.3 330.0 100.2 330.0 1.1 -- -- -- 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 4. CR ( 1) N 1 / 10. RY*( 1) H 2 0.97 16.19 0.112 4. CR ( 1) N 1 / 11. RY*( 1) H 3 0.97 16.19 0.112 4. CR ( 1) N 1 / 12. RY*( 1) H 4 0.97 16.19 0.112 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99959 -0.82716 2. BD ( 1) N 1 - H 3 1.99959 -0.82716 3. BD ( 1) N 1 - H 4 1.99959 -0.82716 4. CR ( 1) N 1 1.99961 -15.26683 10(v),11(v),12(v) 5. LP ( 1) N 1 1.99995 -0.39892 6. RY*( 1) N 1 0.00000 2.53440 7. RY*( 2) N 1 0.00000 1.51872 8. RY*( 3) N 1 0.00000 1.51872 9. RY*( 4) N 1 0.00001 1.40934 10. RY*( 1) H 2 0.00050 0.92353 11. RY*( 1) H 3 0.00050 0.92353 12. RY*( 1) H 4 0.00050 0.92353 13. BD*( 1) N 1 - H 2 0.00005 0.70591 14. BD*( 1) N 1 - H 3 0.00005 0.70591 15. BD*( 1) N 1 - H 4 0.00005 0.70591 ------------------------------- Total Lewis 9.99834 ( 99.9834%) Valence non-Lewis 0.00016 ( 0.0016%) Rydberg non-Lewis 0.00150 ( 0.0150%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0014 -0.0006 338.1729 338.1729 357.8235 Low frequencies --- 519.9656 1830.2757 1830.2757 Diagonal vibrational polarizability: 0.2489027 0.2489027 55.3772213 Diagonal vibrational hyperpolarizability: 0.0000000 -1.5179930 -107.8001664 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 519.9656 1830.1714 1830.1714 Red. masses -- 1.2010 1.0862 1.0862 Frc consts -- 0.1913 2.1436 2.1436 IR Inten -- 556.3339 29.3424 29.3424 Raman Activ -- 4.3954 7.3520 7.3520 Depolar (P) -- 0.0174 0.7500 0.7500 Depolar (U) -- 0.0343 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 -0.10 -0.56 0.80 0.00 0.00 0.00 0.08 0.14 3 1 0.08 0.05 -0.56 0.14 -0.38 0.12 0.38 -0.58 -0.07 4 1 -0.08 0.05 -0.56 0.14 0.38 -0.12 -0.38 -0.58 -0.07 4 5 6 A1 E E Frequencies -- 3589.8502 3772.4985 3772.4985 Red. masses -- 1.0119 1.0984 1.0984 Frc consts -- 7.6828 9.2102 9.2102 IR Inten -- 0.7193 6.9575 6.9575 Raman Activ -- 105.9689 41.4665 41.4665 Depolar (P) -- 0.1434 0.7500 0.7500 Depolar (U) -- 0.2508 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.57 -0.08 0.00 -0.80 0.15 0.03 0.00 0.00 3 1 -0.49 -0.29 -0.08 -0.35 -0.18 -0.08 -0.59 -0.36 -0.13 4 1 0.49 -0.29 -0.08 0.36 -0.18 -0.08 -0.59 0.36 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 5.59804 5.59804 10.50490 X -0.40015 0.91645 0.00000 Y 0.91645 0.40015 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 15.47217 15.47217 8.24509 Rotational constants (GHZ): 322.38812 322.38812 171.80001 Zero-point vibrational energy 91605.0 (Joules/Mol) 21.89411 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.11 2633.21 2633.21 5164.99 5427.78 (Kelvin) 5427.78 Zero-point correction= 0.034890 (Hartree/Particle) Thermal correction to Energy= 0.037935 Thermal correction to Enthalpy= 0.038879 Thermal correction to Gibbs Free Energy= 0.016816 Sum of electronic and zero-point Energies= -55.836385 Sum of electronic and thermal Energies= -55.833340 Sum of electronic and thermal Enthalpies= -55.832396 Sum of electronic and thermal Free Energies= -55.854459 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.805 7.213 46.436 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.379 Vibrational 22.027 1.251 0.616 Vibration 1 0.875 1.206 0.610 Q Log10(Q) Ln(Q) Total Bot 0.184117D-07 -7.734907 -17.810282 Total V=0 0.205860D+09 8.313571 19.142706 Vib (Bot) 0.973847D-16 -16.011509 -36.867862 Vib (Bot) 1 0.310442D+00 -0.508020 -1.169760 Vib (V=0) 0.108885D+01 0.036969 0.085125 Vib (V=0) 1 0.108854D+01 0.036843 0.084833 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.684632D+02 1.835457 4.226296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000948244 0.002791512 -0.000589643 2 1 0.000890257 -0.002620806 -0.008729113 3 1 -0.007435064 -0.002620806 0.004659378 4 1 0.007493050 0.002450100 0.004659378 ------------------------------------------------------------------- Cartesian Forces: Max 0.008729113 RMS 0.004660250 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 H 1 -0.008729( 1) 3 H 1 -0.008729( 2) 2 -0.001692( 4) 4 H 1 -0.008729( 3) 2 -0.001692( 5) 3 -0.004468( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008729113 RMS 0.006510040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 A1 A2 B1 0.49235 B2 -0.00223 0.49235 B3 -0.00223 -0.00223 0.49235 A1 0.02806 0.00757 -0.01827 0.23677 A2 0.02806 -0.01827 0.00757 0.08825 0.23677 D1 0.00588 0.01999 0.01999 -0.06907 -0.06907 D1 D1 0.03495 Eigenvalues --- 0.00334 0.14660 0.34386 0.48975 0.49650 Eigenvalues --- 0.50550 Quadratic step=1.213D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.020D-02. Angle between NR and scaled steps= 4.41 degrees. Angle between quadratic step and forces= 69.41 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 1.90090 -0.00873 0.00000 -0.00697 -0.00697 1.89393 B2 1.90090 -0.00873 0.00000 -0.00740 -0.00740 1.89351 B3 1.90090 -0.00873 0.00000 -0.00740 -0.00740 1.89351 A1 2.02896 -0.00169 0.00000 -0.06371 -0.06371 1.96526 A2 2.02896 -0.00169 0.00000 -0.06371 -0.06371 1.96526 D1 2.48667 -0.00447 0.00000 -0.28639 -0.28639 2.20028 Item Value Threshold Converged? Maximum Force 0.008729 0.000450 NO RMS Force 0.006510 0.000300 NO Maximum Displacement 0.286391 0.001800 NO RMS Displacement 0.122675 0.001200 NO Predicted change in Energy=-1.303146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|H3N1|PCUSER|08-Feb-2011|1||# freq hf/3-21g geom=connectivity pop=(full,nbo)||NH3 frequency||0,1|N|H,1,B1|H,1,B2, 2,A1|H,1,B3,2,A2,3,D1,0||B1=1.00591375|B2=1.00591376|B3=1.00591376|A1= 116.25110182|A2=116.25110182|D1=142.47595625||Version=IA32W-G03RevE.01 |State=1-A1|HF=-55.8712755|RMSD=9.038e-009|RMSF=4.660e-003|ZeroPoint=0 .0348905|Thermal=0.0379352|Dipole=0.1598871,-0.4706878,0.0994221|Dipol eDeriv=-0.4411976,0.2413494,-0.0509796,0.2413494,-1.0697165,0.1500775, -0.0509796,0.1500775,-0.3909145,0.1864507,-0.0786951,-0.0211456,-0.078 6951,0.3913874,0.0622501,0.0048751,-0.0143516,0.0561048,0.0751506,-0.0 476788,0.0597648,0.0210226,0.3913874,-0.0981124,0.0337441,-0.064231,0. 1674048,0.1795963,-0.1149755,0.0123603,-0.1836769,0.2869417,-0.1142152 ,0.0123603,-0.0714948,0.1674048|Polar=7.297433,1.7586884,2.7174792,-0. 3714828,1.0935993,7.6638409|PolarDeriv=-2.7141786,1.8610205,0.7487192, 2.8649004,0.8347073,-0.7152905,2.9290303,1.1115096,2.8570377,0.8347073 ,0.6911662,2.1057261,2.6393077,0.8347073,0.4655735,-0.3525001,1.037716 3,-4.7718429,0.3475078,-0.1994924,-0.2120285,1.5725748,-0.2184801,0.27 73722,-0.3657754,-0.2685129,-0.0330588,-0.2184801,2.141538,-0.816549,0 .2253807,0.1937561,-0.2791964,-0.1600642,0.4712092,8.0825309,6.4370347 ,0.330189,-0.3441828,-2.4470552,-0.0674665,1.2904221,-0.9016992,1.8019 04,-0.0330588,0.0458211,-1.1880346,-0.2806252,-1.4588622,-0.4797028,-0 .0666705,2.3051916,-0.0584722,-1.655344,-4.0703639,-1.9917171,-0.19250 79,-1.99042,-0.5487606,-0.8525037,-1.6615557,-2.6449007,-2.7909202,-0. 6620482,-1.6446697,-1.0085519,-1.4058261,-0.5487606,-0.1197066,-1.7926 273,-1.4504532,-1.6553439|HyperPolar=9.3588897,-7.1920064,-5.3374755,- 4.6465378,-17.3114159,-5.3730511,-3.3189843,0.6428122,-1.8923579,23.53 07404|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.73162348,0.22030554,0.15790 660,-0.04653453,0.13699185,0.77752229,-0.07803026,-0.02619591,-0.00599 659,0.07011750,-0.02619591,-0.00981119,0.01765319,0.02063237,0.0163869 5,0.00737997,-0.02172572,-0.46784267,-0.00351509,0.01034799,0.49235145 ,-0.39103313,-0.03107163,0.16174339,0.00463425,0.00330847,-0.00853110, 0.40695911,0.00424591,-0.00981119,-0.03130229,0.00048979,-0.00396574,0 .00344738,0.01840656,0.01638695,0.14836683,-0.01388477,-0.15483981,0.0 4277621,-0.00108552,-0.01225439,-0.16963505,0.01392746,0.15550984,-0.2 6256010,-0.16303800,-0.10921228,0.00327852,0.00225508,0.00466622,-0.02 056023,-0.02314226,-0.02150799,0.27984182,-0.19835554,-0.13828422,-0.1 2334275,0.00507375,-0.00261001,0.00793035,0.00935660,-0.00261001,0.001 04283,0.18392518,0.14350425,-0.10921228,-0.10138137,-0.15483980,-0.033 26453,-0.02691567,-0.01225439,0.01642276,0.01392746,0.01158436,0.12605 405,0.11436957,0.15550983||0.00094824,-0.00279151,0.00058964,-0.000890 26,0.00262081,0.00872911,0.00743506,0.00262081,-0.00465938,-0.00749305 ,-0.00245010,-0.00465938|||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 08 16:22:48 2011.