Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=H:\3rdyearlab\NH3\YC_NH3_Energy_MOCalculation.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------------------------- NH3 Energy (MO Calculation) with C3v symmetry --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11923 H 0. 0.93718 0.2782 H -0.81162 -0.46859 0.2782 H 0.81162 -0.46859 0.2782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.119227 2 1 0 0.000000 0.937180 0.278195 3 1 0 -0.811622 -0.468590 0.278195 4 1 0 0.811622 -0.468590 0.278195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017964 0.000000 3 H 1.017964 1.623244 0.000000 4 H 1.017964 1.623244 1.623244 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 0.119227 2 1 0 0.000000 0.937180 -0.278195 3 1 0 0.811622 -0.468590 -0.278195 4 1 0 -0.811622 -0.468590 -0.278195 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7377219 293.7377219 190.3112164 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8946119999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991313. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577686258 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=969307. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.58D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.55D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.43D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07986 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34643 2.34643 2.79255 2.95072 Alpha virt. eigenvalues -- 2.95072 3.19856 3.42897 3.42897 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16190 3 2PX 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47878 0.00000 5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55314 6 3S 0.00385 0.41232 0.00000 0.00000 0.35249 7 3PX 0.00000 0.00000 0.23043 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23043 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02982 0.00000 16 2 H 1S 0.00011 0.14703 0.00000 0.28242 -0.06579 17 2S -0.00042 0.02021 0.00000 0.20977 -0.06993 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01563 21 3 H 1S 0.00011 0.14703 0.24458 -0.14121 -0.06579 22 2S -0.00042 0.02021 0.18167 -0.10489 -0.06993 23 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 24 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01563 26 4 H 1S 0.00011 0.14703 -0.24458 -0.14121 -0.06579 27 2S -0.00042 0.02021 -0.18167 -0.10489 -0.06993 28 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 29 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07986 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.41597 0.00000 -0.34637 4 2PY 0.00000 -0.41597 0.00000 -0.34637 0.00000 5 2PZ -0.19605 0.00000 0.00000 0.00000 0.00000 6 3S 1.81059 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.00232 0.00000 1.08777 8 3PY 0.00000 -1.00232 0.00000 1.08777 0.00000 9 3PZ -0.47374 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.11801 0.00000 11 4YY -0.04056 0.00623 0.00000 -0.11801 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00719 0.00000 0.13626 14 4XZ 0.00000 0.00000 0.01449 0.00000 0.08630 15 4YZ 0.00000 0.01449 0.00000 0.08630 0.00000 16 2 H 1S -0.05315 0.10312 0.00000 -0.77132 0.00000 17 2S -0.91771 1.63195 0.00000 0.15050 0.00000 18 3PX 0.00000 0.00000 -0.00805 0.00000 0.05412 19 3PY -0.00815 0.00013 0.00000 0.00832 0.00000 20 3PZ 0.00265 -0.00539 0.00000 0.01596 0.00000 21 3 H 1S -0.05315 -0.05156 0.08931 0.38566 -0.66798 22 2S -0.91771 -0.81597 1.41331 -0.07525 0.13033 23 3PX -0.00706 -0.00355 -0.00191 0.01983 0.01977 24 3PY 0.00408 -0.00601 -0.00355 0.04267 0.01983 25 3PZ 0.00265 0.00269 -0.00466 -0.00798 0.01383 26 4 H 1S -0.05315 -0.05156 -0.08931 0.38566 0.66798 27 2S -0.91771 -0.81597 -1.41331 -0.07525 -0.13033 28 3PX 0.00706 0.00355 -0.00191 -0.01983 0.01977 29 3PY 0.00408 -0.00601 0.00355 0.04267 -0.01983 30 3PZ 0.00265 0.00269 0.00466 -0.00798 -0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 1 1 N 1S 0.01152 0.00000 0.00000 0.06788 -0.07921 2 2S -0.12800 0.00000 0.00000 -0.67775 -1.49883 3 2PX 0.00000 0.00000 -0.88745 0.00000 0.00000 4 2PY 0.00000 0.88745 0.00000 0.00000 0.00000 5 2PZ -0.96691 0.00000 0.00000 0.07973 0.15966 6 3S -0.16742 0.00000 0.00000 1.06760 3.94933 7 3PX 0.00000 0.00000 1.54925 0.00000 0.00000 8 3PY 0.00000 -1.54925 0.00000 0.00000 0.00000 9 3PZ 1.13533 0.00000 0.00000 0.05474 -0.74728 10 4XX -0.08155 0.14606 0.00000 0.05900 -0.37782 11 4YY -0.08155 -0.14606 0.00000 0.05900 -0.37782 12 4ZZ -0.04337 0.00000 0.00000 -0.21488 -0.04254 13 4XY 0.00000 0.00000 -0.16865 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12870 0.00000 0.00000 15 4YZ 0.00000 0.12870 0.00000 0.00000 0.00000 16 2 H 1S 0.00346 -0.46189 0.00000 0.64630 -0.30284 17 2S 0.20535 1.58485 0.00000 -0.58621 -0.77977 18 3PX 0.00000 0.00000 -0.03636 0.00000 0.00000 19 3PY -0.05280 -0.14793 0.00000 0.11196 -0.01878 20 3PZ 0.00869 0.07697 0.00000 0.01077 -0.08700 21 3 H 1S 0.00346 0.23094 0.40000 0.64630 -0.30284 22 2S 0.20535 -0.79243 -1.37252 -0.58621 -0.77977 23 3PX -0.04572 0.07980 0.10185 0.09696 -0.01626 24 3PY 0.02640 -0.00971 -0.07980 -0.05598 0.00939 25 3PZ 0.00869 -0.03849 -0.06666 0.01077 -0.08700 26 4 H 1S 0.00346 0.23094 -0.40000 0.64630 -0.30284 27 2S 0.20535 -0.79243 1.37252 -0.58621 -0.77977 28 3PX 0.04572 -0.07980 0.10185 -0.09696 0.01626 29 3PY 0.02640 -0.00971 0.07980 -0.05598 0.00939 30 3PZ 0.00869 -0.03849 0.06666 0.01077 -0.08700 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24221 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65056 0.00000 0.00000 3 2PX 0.00000 0.01933 0.00000 0.00000 0.00000 4 2PY 0.01933 0.00000 0.00000 0.00000 -0.15883 5 2PZ 0.00000 0.00000 0.01945 0.00000 0.00000 6 3S 0.00000 0.00000 1.92974 0.00000 0.00000 7 3PX 0.00000 0.15546 0.00000 0.00000 0.00000 8 3PY 0.15546 0.00000 0.00000 0.00000 0.69185 9 3PZ 0.00000 0.00000 -0.68220 0.00000 0.00000 10 4XX -0.35771 0.00000 0.25683 0.00000 -0.38889 11 4YY 0.35771 0.00000 0.25683 0.00000 0.38889 12 4ZZ 0.00000 0.00000 -0.87790 0.00000 0.00000 13 4XY 0.00000 -0.41305 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51787 0.00000 0.00000 0.00000 15 4YZ 0.51787 0.00000 0.00000 0.00000 -0.22623 16 2 H 1S -0.07434 0.00000 -0.47184 0.00000 -0.52315 17 2S -0.02769 0.00000 -0.28016 0.00000 -0.00529 18 3PX 0.00000 -0.27502 0.00000 0.58770 0.00000 19 3PY 0.10268 0.00000 0.00652 0.00000 -0.47170 20 3PZ 0.26982 0.00000 0.22798 0.00000 -0.35476 21 3 H 1S 0.03717 -0.06438 -0.47184 0.00000 0.26158 22 2S 0.01384 -0.02398 -0.28016 0.00000 0.00264 23 3PX -0.16355 0.00825 0.00565 -0.29385 0.05456 24 3PY -0.18060 -0.16355 -0.00326 -0.50897 -0.37720 25 3PZ -0.13491 0.23367 0.22798 0.00000 0.17738 26 4 H 1S 0.03717 0.06438 -0.47184 0.00000 0.26158 27 2S 0.01384 0.02398 -0.28016 0.00000 0.00264 28 3PX 0.16355 0.00825 -0.00565 -0.29385 -0.05456 29 3PY -0.18060 0.16355 -0.00326 0.50897 -0.37720 30 3PZ -0.13491 -0.23367 0.22798 0.00000 0.17738 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24221 2.34643 2.34643 2.79255 2.95072 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15527 0.00000 3 2PX -0.15883 0.00000 0.17572 0.00000 0.03640 4 2PY 0.00000 0.17572 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09998 0.00000 6 3S 0.00000 0.00000 0.00000 0.40943 0.00000 7 3PX 0.69185 0.00000 0.06151 0.00000 -0.37311 8 3PY 0.00000 0.06151 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50870 0.00000 10 4XX 0.00000 0.34863 0.00000 -0.29374 0.00000 11 4YY 0.00000 -0.34863 0.00000 -0.29374 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76674 0.00000 13 4XY -0.44906 0.00000 0.40257 0.00000 -0.75885 14 4XZ -0.22623 0.00000 0.58967 0.00000 0.56648 15 4YZ 0.00000 0.58967 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.34202 0.00000 -0.07339 0.00000 17 2S 0.00000 -0.27318 0.00000 -0.12524 0.00000 18 3PX -0.34571 0.00000 -0.30570 0.00000 0.79284 19 3PY 0.00000 0.03879 0.00000 0.30778 0.00000 20 3PZ 0.00000 -0.58813 0.00000 0.56269 0.00000 21 3 H 1S -0.45306 -0.17101 0.29620 -0.07339 0.00723 22 2S -0.00458 0.13659 -0.23658 -0.12524 0.13461 23 3PX -0.44020 -0.14917 -0.04733 0.26654 0.12261 24 3PY 0.05456 -0.21958 -0.14917 -0.15389 0.38696 25 3PZ -0.30724 0.29406 -0.50933 0.56269 -0.33508 26 4 H 1S 0.45306 -0.17101 -0.29620 -0.07339 -0.00723 27 2S 0.00458 0.13659 0.23658 -0.12524 -0.13461 28 3PX -0.44020 0.14917 -0.04733 -0.26654 0.12261 29 3PY -0.05456 -0.21958 0.14917 -0.15389 -0.38696 30 3PZ 0.30724 0.29406 0.50933 0.56269 0.33508 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95072 3.19856 3.42897 3.42897 3.90462 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72569 0.00000 0.00000 0.89690 3 2PX 0.00000 0.00000 0.00000 0.84054 0.00000 4 2PY -0.03640 0.00000 0.84054 0.00000 0.00000 5 2PZ 0.00000 -0.41189 0.00000 0.00000 0.39011 6 3S 0.00000 2.02300 0.00000 0.00000 2.56986 7 3PX 0.00000 0.00000 0.00000 0.98053 0.00000 8 3PY 0.37311 0.00000 0.98053 0.00000 0.00000 9 3PZ 0.00000 -0.40231 0.00000 0.00000 -0.18347 10 4XX 0.65718 -0.11244 -0.82264 0.00000 -1.76465 11 4YY -0.65718 -0.11244 0.82264 0.00000 -1.76465 12 4ZZ 0.00000 -0.69950 0.00000 0.00000 -1.34709 13 4XY 0.00000 0.00000 0.00000 -0.94990 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.88979 0.00000 15 4YZ -0.56648 0.00000 -0.88979 0.00000 0.00000 16 2 H 1S -0.00834 -0.41679 -1.04145 0.00000 0.42439 17 2S -0.15543 -0.45540 -0.64733 0.00000 -0.38183 18 3PX 0.00000 0.00000 0.00000 -0.08433 0.00000 19 3PY 0.10080 0.66575 1.10901 0.00000 -0.43629 20 3PZ 0.38692 -0.28784 -0.46422 0.00000 0.25283 21 3 H 1S 0.00417 -0.41679 0.52073 -0.90192 0.42439 22 2S 0.07771 -0.45540 0.32367 -0.56061 -0.38183 23 3PX -0.38696 0.57656 -0.51673 0.81068 -0.37784 24 3PY -0.56943 -0.33288 0.21401 -0.51673 0.21815 25 3PZ -0.19346 -0.28784 0.23211 -0.40203 0.25283 26 4 H 1S 0.00417 -0.41679 0.52073 0.90192 0.42439 27 2S 0.07771 -0.45540 0.32367 0.56061 -0.38183 28 3PX 0.38696 -0.57656 0.51673 0.81068 0.37784 29 3PY -0.56943 -0.33288 0.21401 0.51673 0.21815 30 3PZ -0.19346 -0.28784 0.23211 0.40203 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63526 6 3S -0.21145 0.45688 0.00000 0.00000 0.30086 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51114 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04861 0.10083 0.00000 0.27043 -0.10455 17 2S 0.00178 -0.00589 0.00000 0.20087 -0.08172 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04861 0.10083 0.23420 -0.13522 -0.10455 22 2S 0.00178 -0.00589 0.17396 -0.10043 -0.08172 23 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 24 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 26 4 H 1S -0.04861 0.10083 -0.23420 -0.13522 -0.10455 27 2S 0.00178 -0.00589 -0.17396 -0.10043 -0.08172 28 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 29 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58855 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27932 0.00000 0.00000 0.41439 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07487 0.00000 0.13015 -0.07374 -0.00933 17 2S -0.03264 0.00000 0.09668 -0.06525 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01532 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07487 0.11272 -0.06508 -0.07374 0.00065 22 2S -0.03264 0.08372 -0.04834 -0.06525 0.00178 23 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 24 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07487 -0.11272 -0.06508 -0.07374 0.00065 27 2S -0.03264 -0.08372 -0.04834 -0.06525 0.00178 28 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 29 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 22 2S -0.00317 0.00483 -0.00494 -0.01084 0.00626 23 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 24 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 25 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 26 4 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 27 2S -0.00317 0.00483 0.00494 0.01084 0.00626 28 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 29 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 30 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09860 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 23 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 24 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 28 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 29 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13363 0.09860 23 3PX -0.00861 -0.00373 0.00069 24 3PY 0.00497 0.00215 -0.00020 0.00046 25 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 -0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 -0.00225 -0.00420 -0.00342 28 3PX 0.00662 0.00225 -0.00068 0.00013 0.00009 29 3PY -0.00358 -0.00420 -0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 -0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09860 28 3PX 0.00861 0.00373 0.00069 29 3PY 0.00497 0.00215 0.00020 0.00046 30 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63526 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.00000 0.08075 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58855 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41439 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02293 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02293 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02293 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09860 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09860 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09860 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96722 6 3S 0.90993 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77850 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21969 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21969 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21969 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703098 0.337980 0.337980 0.337980 2 H 0.337980 0.487745 -0.032369 -0.032369 3 H 0.337980 -0.032369 0.487745 -0.032369 4 H 0.337980 -0.032369 -0.032369 0.487745 Mulliken charges: 1 1 N -0.717038 2 H 0.239013 3 H 0.239013 4 H 0.239013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391076 2 H 0.130358 3 H 0.130358 4 H 0.130358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7160 YYYY= -9.7160 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189461199989D+01 E-N=-1.556687876159D+02 KE= 5.604587969160D+01 Symmetry A' KE= 5.342563804448D+01 Symmetry A" KE= 2.620241647113D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305676 21.960788 2 (A1)--O -0.844661 1.812570 3 (E)--O -0.450301 1.310121 4 (E)--O -0.450301 1.310121 5 (A1)--O -0.253172 1.629340 6 (A1)--V 0.079856 1.024133 7 (E)--V 0.169231 1.055060 8 (E)--V 0.169231 1.055060 9 (E)--V 0.678514 1.653215 10 (E)--V 0.678514 1.653215 11 (A1)--V 0.714370 2.707927 12 (E)--V 0.875560 2.900613 13 (E)--V 0.875560 2.900613 14 (A1)--V 0.885534 2.592099 15 (A1)--V 1.133714 2.048000 16 (E)--V 1.418789 2.413214 17 (E)--V 1.418789 2.413214 18 (A1)--V 1.830532 2.869854 19 (A2)--V 2.093773 2.922632 20 (E)--V 2.242211 3.248016 21 (E)--V 2.242211 3.248016 22 (E)--V 2.346428 3.392952 23 (E)--V 2.346428 3.392952 24 (A1)--V 2.792553 3.726759 25 (E)--V 2.950716 3.924560 26 (E)--V 2.950716 3.924560 27 (A1)--V 3.198560 5.751859 28 (E)--V 3.428966 5.351987 29 (E)--V 3.428966 5.351987 30 (A1)--V 3.904624 8.821203 Total kinetic energy from orbitals= 5.604587969160D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.067 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.116 ******************************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 Energy (MO Calculation) with C3v symmetry Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53302 -0.57735 3 N 1 S Ryd( 3S) 0.00043 1.20836 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83298 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41122 12 N 1 dxz Ryd( 3d) 0.00163 2.29431 13 N 1 dyz Ryd( 3d) 0.00163 2.29431 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41122 15 N 1 dz2 Ryd( 3d) 0.00194 2.07972 16 H 2 S Val( 1S) 0.62250 0.13597 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00034 2.31981 19 H 2 py Ryd( 2p) 0.00053 2.93336 20 H 2 pz Ryd( 2p) 0.00066 2.40557 21 H 3 S Val( 1S) 0.62250 0.13597 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00048 2.77997 24 H 3 py Ryd( 2p) 0.00039 2.47320 25 H 3 pz Ryd( 2p) 0.00066 2.40557 26 H 4 S Val( 1S) 0.62250 0.13597 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77997 29 H 4 py Ryd( 2p) 0.00039 2.47320 30 H 4 pz Ryd( 2p) 0.00066 2.40557 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11104 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2909 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2909 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2909 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 4. (1.99982) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0017 -0.5219 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0000 0.1501 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5219 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1300 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5219 25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) 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 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 330.0 108.7 330.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 210.0 108.7 210.0 4.3 -- -- -- 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 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16767 5. LP ( 1) N 1 1.99721 -0.31756 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20800 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40919 12. RY*( 7) N 1 0.00000 2.29065 13. RY*( 8) N 1 0.00000 2.29042 14. RY*( 9) N 1 0.00000 2.40942 15. RY*( 10) N 1 0.00000 2.08113 16. RY*( 1) H 2 0.00112 1.11331 17. RY*( 2) H 2 0.00045 1.84843 18. RY*( 3) H 2 0.00034 2.31981 19. RY*( 4) H 2 0.00000 2.94719 20. RY*( 1) H 3 0.00112 1.11331 21. RY*( 2) H 3 0.00045 1.84843 22. RY*( 3) H 3 0.00034 2.31981 23. RY*( 4) H 3 0.00000 2.94719 24. RY*( 1) H 4 0.00112 1.11331 25. RY*( 2) H 4 0.00045 1.84843 26. RY*( 3) H 4 0.00034 2.31981 27. RY*( 4) H 4 0.00000 2.94719 28. BD*( 1) N 1 - H 2 0.00000 0.48621 29. BD*( 1) N 1 - H 3 0.00000 0.48621 30. BD*( 1) N 1 - H 4 0.00000 0.48621 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.0739 -14.0444 -0.0031 0.0199 0.1157 24.2073 Low frequencies --- 1089.6536 1694.1670 1694.1674 Diagonal vibrational polarizability: 0.1276757 0.1276768 3.2989326 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 -- 1089.6536 1694.1670 1694.1674 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8255 1.8001 1.8001 IR Inten -- 145.4467 13.5570 13.5572 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.1264 3589.6116 3589.6117 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2503 8.2625 8.2625 IR Inten -- 1.0589 0.2701 0.2702 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 -0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 -0.27 -0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 4 1 -0.47 -0.27 -0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 ------------------- - 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 -- 6.14406 6.14406 9.48310 X 0.06214 0.99807 0.00000 Y 0.99807 -0.06214 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09717 14.09717 9.13349 Rotational constants (GHZ): 293.73772 293.73772 190.31122 Zero-point vibrational energy 90427.7 (Joules/Mol) 21.61275 (Kcal/Mol) Vibrational temperatures: 1567.77 2437.53 2437.53 4979.78 5164.64 (Kelvin) 5164.64 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.325 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285151D-07 -7.544924 -17.372831 Total V=0 0.198295D+09 8.297311 19.105265 Vib (Bot) 0.144635D-15 -15.839725 -36.472315 Vib (V=0) 0.100580D+01 0.002511 0.005781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713930D+02 1.853656 4.268200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000001027 2 1 0.000000000 -0.000000240 -0.000000342 3 1 0.000000208 0.000000120 -0.000000342 4 1 -0.000000208 0.000000120 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001027 RMS 0.000000363 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: X1 Y1 Z1 X2 Y2 X1 0.63148 Y1 0.00000 0.63148 Z1 0.00000 0.00000 0.22815 X2 -0.06039 0.00000 0.00000 0.05985 Y2 0.00000 -0.36060 -0.11892 0.00000 0.39655 Z2 0.00000 -0.17856 -0.07605 0.00000 0.14160 X3 -0.28555 -0.13000 0.10299 0.00027 0.00278 Y3 -0.13000 -0.13544 0.05946 -0.03438 -0.01797 Z3 0.15464 0.08928 -0.07605 -0.01479 -0.01134 X4 -0.28555 0.13000 -0.10299 0.00027 -0.00278 Y4 0.13000 -0.13544 0.05946 0.03438 -0.01797 Z4 -0.15464 0.08928 -0.07605 0.01479 -0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07583 X3 0.00242 0.31237 Y3 0.01848 0.14580 0.14402 Z3 0.00011 -0.12263 -0.07080 0.07583 X4 -0.00242 -0.02710 0.01858 -0.01722 0.31237 Y4 0.01848 -0.01858 0.00939 -0.00714 -0.14580 Z4 0.00011 0.01722 -0.00714 0.00011 0.12263 Y4 Z4 Y4 0.14402 Z4 -0.07080 0.07583 ITU= 0 Eigenvalues --- 0.09786 0.13745 0.13745 0.55425 0.86373 Eigenvalues --- 0.86373 Angle between quadratic step and forces= 47.08 degrees. ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 4. TrRot= 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.22531 0.00000 0.00000 0.00000 0.00000 -0.22530 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77101 0.00000 0.00000 0.00000 0.00000 1.77102 Z2 0.52571 0.00000 0.00000 0.00000 0.00000 0.52571 X3 -1.53374 0.00000 0.00000 0.00000 0.00000 -1.53374 Y3 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88551 Z3 0.52571 0.00000 0.00000 0.00000 0.00000 0.52571 X4 1.53374 0.00000 0.00000 0.00000 0.00000 1.53374 Y4 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88551 Z4 0.52571 0.00000 0.00000 0.00000 0.00000 0.52571 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.891855D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RB3LYP|6-31G(d,p)|H3N1|YRC12|17- Oct-2014|0||# freq rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3 Energy (MO Calculation) with C3v symmetry||0,1|N,0.,0.,-0.1192265 3|H,0.0000000008,0.93718042,0.27819524|H,-0.8116220521,-0.4685902093,0 .27819524|H,0.8116220512,-0.4685902107,0.27819524||Version=EM64W-G09Re vD.01|State=1-A1|HF=-56.5577686|RMSD=7.590e-010|RMSF=3.627e-007|ZeroPo int=0.0344421|Thermal=0.037305|Dipole=0.,0.,0.7264307|DipoleDeriv=-0.3 088506,0.,0.,0.,-0.3088567,0.0000042,0.,-0.0000011,-0.5555197,0.161323 6,0.,0.,0.,0.04458,-0.0937744,0.,-0.1861308,0.1851694,0.0737647,-0.050 5502,0.0812109,-0.0505509,0.132138,0.0468861,0.1611947,0.0930657,0.185 1723,0.0737647,0.0505502,-0.0812109,0.0505509,0.132138,0.0468861,-0.16 11947,0.0930657,0.1851723|Polar=9.8266483,0.,9.8265997,0.,-0.000025,6. 0672607|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63148218,0.,0.63148192,0. ,0.00000180,0.22814832,-0.06038775,0.,0.,0.05984643,0.,-0.36059984,-0. 11892016,0.,0.39654806,0.,-0.17855966,-0.07604992,0.,0.14159741,0.0758 3331,-0.28554702,-0.12999556,0.10298731,0.00027085,0.00278154,0.002423 30,0.31237266,-0.12999579,-0.13544091,0.05945963,-0.03438308,-0.017974 31,0.01848092,0.14579608,0.14402184,0.15463673,0.08927938,-0.07604956, -0.01479330,-0.01133910,0.00010831,-0.12262695,-0.07079870,0.07583331, -0.28554702,0.12999556,-0.10298731,0.00027085,-0.00278154,-0.00242330, -0.02709688,0.01858231,-0.01721659,0.31237266,0.12999579,-0.13544091,0 .05945963,0.03438308,-0.01797431,0.01848092,-0.01858231,0.00939343,-0. 00714182,-0.14579608,0.14402184,-0.15463673,0.08927938,-0.07604956,0.0 1479330,-0.01133910,0.00010831,0.01721659,-0.00714182,0.00010831,0.122 62695,-0.07079870,0.07583331||0.,0.,-0.00000103,0.,0.00000024,0.000000 34,-0.00000021,-0.00000012,0.00000034,0.00000021,-0.00000012,0.0000003 4|||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:12:23 2014.