Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11736. 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 22-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\lj4717\Desktop\nh3\nh3_fre_lj.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 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=-5,75=-5,140=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=2,8=2,9=2,10=2,18=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; ---------- frequency2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.09448 1.37795 0.00124 H 0.23884 0.43514 0.00124 H 0.23886 1.84935 0.81773 H 0.23886 1.84935 -0.81526 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 -0.094480 1.377953 0.001237 2 1 0 0.238842 0.435140 0.001237 3 1 0 0.238859 1.849353 0.817734 4 1 0 0.238859 1.849353 -0.815260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 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 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520302 311.9520302 188.0456775 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 12.0848827368 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= 2.82D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=993845. 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) = -56.5566412372 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0081 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=970448. 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= 4.29D+00 1.28D+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= 2.34D-01 2.27D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 1.78D-03 1.29D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 1.80D-06 7.23D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.23D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 2.90D-13 1.91D-07. InvSVY: IOpt=1 It= 1 EMax= 1.16D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.06 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) (A1) (E) (E) (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 -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677946 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732469 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.468422 2 H 0.156141 3 H 0.156141 4 H 0.156141 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.7940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6447 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9781 YY= -5.9781 ZZ= -8.8083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9434 YY= 0.9434 ZZ= -1.8868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8292 ZZZ= -1.4591 XYY= 0.0000 XXY= -0.8292 XXZ= -0.7682 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7682 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148 XXYZ= 0.2765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488273676D+01 E-N=-1.560985933638D+02 KE= 5.610338290783D+01 Symmetry A' KE= 5.345703430011D+01 Symmetry A" KE= 2.646348607721D+00 Exact polarizability: 9.382 0.000 9.382 0.000 0.000 5.420 Approx polarizability: 11.300 0.000 11.300 0.000 0.000 6.194 ******************************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: frequency2 Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99981 -14.15881 2 N 1 S Val( 2S) 1.49012 -0.55578 3 N 1 S Ryd( 3S) 0.00035 1.18834 4 N 1 S Ryd( 4S) 0.00000 3.74439 5 N 1 px Val( 2p) 1.37624 -0.15573 6 N 1 px Ryd( 3p) 0.00179 0.77777 7 N 1 py Val( 2p) 1.37624 -0.15573 8 N 1 py Ryd( 3p) 0.00179 0.77777 9 N 1 pz Val( 2p) 1.87546 -0.21248 10 N 1 pz Ryd( 3p) 0.00583 0.72904 11 N 1 dxy Ryd( 3d) 0.00019 2.50383 12 N 1 dxz Ryd( 3d) 0.00129 2.23317 13 N 1 dyz Ryd( 3d) 0.00129 2.23317 14 N 1 dx2y2 Ryd( 3d) 0.00019 2.50383 15 N 1 dz2 Ryd( 3d) 0.00164 2.14811 16 H 2 S Val( 1S) 0.62045 0.16039 17 H 2 S Ryd( 2S) 0.00071 0.55950 18 H 2 px Ryd( 2p) 0.00028 2.35152 19 H 2 py Ryd( 2p) 0.00052 3.00069 20 H 2 pz Ryd( 2p) 0.00064 2.38691 21 H 3 S Val( 1S) 0.62045 0.16039 22 H 3 S Ryd( 2S) 0.00071 0.55950 23 H 3 px Ryd( 2p) 0.00046 2.83839 24 H 3 py Ryd( 2p) 0.00034 2.51381 25 H 3 pz Ryd( 2p) 0.00064 2.38691 26 H 4 S Val( 1S) 0.62045 0.16039 27 H 4 S Ryd( 2S) 0.00071 0.55950 28 H 4 px Ryd( 2p) 0.00046 2.83839 29 H 4 py Ryd( 2p) 0.00034 2.51381 30 H 4 pz Ryd( 2p) 0.00064 2.38691 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13220 1.99981 6.11805 0.01434 8.13220 H 2 0.37740 0.00000 0.62045 0.00214 0.62260 H 3 0.37740 0.00000 0.62045 0.00214 0.62260 H 4 0.37740 0.00000 0.62045 0.00214 0.62260 ======================================================================= * Total * 0.00000 1.99981 7.97941 0.02078 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9907% of 2) Valence 7.97941 ( 99.7426% of 8) Natural Minimal Basis 9.97922 ( 99.7922% of 10) Natural Rydberg Basis 0.02078 ( 0.2078% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.63)3p( 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 9.99513 0.00487 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.991% of 2) Valence Lewis 7.99532 ( 99.941% of 8) ================== ============================ Total Lewis 9.99513 ( 99.951% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00486 ( 0.049% of 10) ================== ============================ Total non-Lewis 0.00487 ( 0.049% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99925) BD ( 1) N 1 - H 2 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.0000 0.0000 0.8155 0.0294 -0.2489 0.0021 0.0000 0.0000 -0.0250 -0.0095 -0.0021 ( 31.06%) 0.5573* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0285 0.0056 2. (1.99925) BD ( 1) N 1 - H 3 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 -0.7063 -0.0254 -0.4078 -0.0147 -0.2489 0.0021 0.0082 0.0216 0.0125 0.0047 -0.0021 ( 31.06%) 0.5573* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0247 0.0143 0.0056 3. (1.99925) BD ( 1) N 1 - H 4 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.7063 0.0254 -0.4078 -0.0147 -0.2489 0.0021 -0.0082 -0.0216 0.0125 0.0047 -0.0021 ( 31.06%) 0.5573* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0247 0.0143 0.0056 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 0.0000 0.0000 0.0000 0.0000 5. (1.99756) LP ( 1) N 1 s( 18.55%)p 4.39( 81.37%)d 0.00( 0.08%) 0.0001 0.4305 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 -0.0539 0.0000 0.0000 0.0000 0.0000 -0.0285 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( 0.04%)p99.99( 99.96%)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( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 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 2.40( 0.06%)d99.99( 99.92%) 16. (0.00093) RY*( 1) H 2 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.0000 0.0109 -0.6446 17. (0.00041) RY*( 2) H 2 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 0.0000 0.1495 0.7569 18. (0.00028) 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( 1.18%)p83.82( 98.82%) 20. (0.00093) RY*( 1) H 3 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 -0.0094 -0.0054 -0.6446 21. (0.00041) RY*( 2) H 3 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.1295 -0.0748 0.7569 22. (0.00028) 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( 1.18%)p83.82( 98.82%) 24. (0.00093) RY*( 1) H 4 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.0094 -0.0054 -0.6446 25. (0.00041) RY*( 2) H 4 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 0.1295 -0.0748 0.7569 26. (0.00028) 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( 1.18%)p83.82( 98.82%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 2 s( 99.92%)p 0.00( 0.08%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 3 s( 99.92%)p 0.00( 0.08%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 4 s( 99.92%)p 0.00( 0.08%) 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 2 109.5 90.0 106.3 90.0 3.2 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 106.3 210.0 3.2 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 106.3 330.0 3.2 -- -- -- 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 1.03 1.65 0.037 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.64 1.88 0.031 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.03 1.65 0.037 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.64 1.88 0.031 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.03 1.65 0.037 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.64 1.88 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99925 -0.61648 2. BD ( 1) N 1 - H 3 1.99925 -0.61648 3. BD ( 1) N 1 - H 4 1.99925 -0.61648 4. CR ( 1) N 1 1.99981 -14.15847 5. LP ( 1) N 1 1.99756 -0.28730 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.18800 7. RY*( 2) N 1 0.00000 3.74439 8. RY*( 3) N 1 0.00000 0.77521 9. RY*( 4) N 1 0.00000 0.77521 10. RY*( 5) N 1 0.00000 0.73189 11. RY*( 6) N 1 0.00000 2.50136 12. RY*( 7) N 1 0.00000 2.23005 13. RY*( 8) N 1 0.00000 2.22985 14. RY*( 9) N 1 0.00000 2.50156 15. RY*( 10) N 1 0.00000 2.14854 16. RY*( 1) H 2 0.00093 1.36323 17. RY*( 2) H 2 0.00041 1.59346 18. RY*( 3) H 2 0.00028 2.35152 19. RY*( 4) H 2 0.00000 2.98142 20. RY*( 1) H 3 0.00093 1.36323 21. RY*( 2) H 3 0.00041 1.59346 22. RY*( 3) H 3 0.00028 2.35152 23. RY*( 4) H 3 0.00000 2.98142 24. RY*( 1) H 4 0.00093 1.36323 25. RY*( 2) H 4 0.00041 1.59346 26. RY*( 3) H 4 0.00028 2.35152 27. RY*( 4) H 4 0.00000 2.98142 28. BD*( 1) N 1 - H 2 0.00000 0.52605 29. BD*( 1) N 1 - H 3 0.00000 0.52605 30. BD*( 1) N 1 - H 4 0.00000 0.52605 ------------------------------- Total Lewis 9.99513 ( 99.9513%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00486 ( 0.0486%) ------------------------------- 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 --- -426.7361 -426.7361 -386.4702 -0.0018 -0.0017 0.0009 Low frequencies --- 789.8268 1652.9579 1652.9579 Diagonal vibrational polarizability: 0.1934285 0.1934290 9.3320945 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 -- 789.8268 1652.7367 1652.7367 Red. masses -- 1.1863 1.0708 1.0708 Frc consts -- 0.4360 1.7232 1.7232 IR Inten -- 216.3262 19.3794 19.3794 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 -0.18 -0.54 0.77 0.00 0.00 0.00 0.13 0.23 3 1 0.16 0.09 -0.54 0.10 -0.39 0.20 0.39 -0.55 -0.11 4 1 -0.16 0.09 -0.54 0.10 0.39 -0.20 -0.39 -0.55 -0.11 4 5 6 A1 E E Frequencies -- 3654.8916 3814.3754 3814.3754 Red. masses -- 1.0225 1.0930 1.0930 Frc consts -- 8.0473 9.3694 9.3694 IR Inten -- 0.0069 1.3529 1.3529 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.56 -0.16 0.02 0.00 0.00 0.00 -0.77 0.27 3 1 -0.48 -0.28 -0.16 -0.57 -0.34 -0.23 -0.34 -0.18 -0.13 4 1 0.48 -0.28 -0.16 -0.57 0.34 0.23 0.34 -0.18 -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 -- 5.78532 5.78532 9.59736 X -0.01711 0.99985 0.00000 Y 0.99985 0.01711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.97132 14.97132 9.02476 Rotational constants (GHZ): 311.95203 311.95203 188.04568 Zero-point vibrational energy 91986.5 (Joules/Mol) 21.98530 (Kcal/Mol) Vibrational temperatures: 1136.38 2377.92 2377.92 5258.57 5488.03 (Kelvin) 5488.03 Zero-point correction= 0.035036 (Hartree/Particle) Thermal correction to Energy= 0.037955 Thermal correction to Enthalpy= 0.038899 Thermal correction to Gibbs Free Energy= 0.017032 Sum of electronic and zero-point Energies= -56.521605 Sum of electronic and thermal Energies= -56.518686 Sum of electronic and thermal Enthalpies= -56.517742 Sum of electronic and thermal Free Energies= -56.539610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.817 6.716 46.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.355 Vibrational 22.040 0.755 0.228 Q Log10(Q) Ln(Q) Total Bot 0.146543D-07 -7.834034 -18.038531 Total V=0 0.191111D+09 8.281285 19.068362 Vib (Bot) 0.784680D-16 -16.105308 -37.083841 Vib (V=0) 0.102332D+01 0.010011 0.023052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.676282D+02 1.830128 4.214026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.019938034 0.000000240 0.000000000 2 1 0.006645889 -0.010145803 -0.000000001 3 1 0.006646072 0.005072780 0.008786454 4 1 0.006646072 0.005072782 -0.008786453 ------------------------------------------------------------------- Cartesian Forces: Max 0.019938034 RMS 0.008360825 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 0.16285 Y1 0.00001 0.73115 Z1 0.00000 0.00000 0.73115 X2 -0.05428 0.17979 0.00000 0.05667 Y2 0.12407 -0.42802 0.00000 -0.14473 0.45919 Z2 0.00000 0.00000 -0.05941 0.00000 0.00000 X3 -0.05429 -0.08990 -0.15571 -0.00120 0.01033 Y3 -0.06204 -0.15156 -0.15961 -0.01753 -0.01558 Z3 -0.10746 -0.15961 -0.33587 -0.00180 0.00433 X4 -0.05429 -0.08990 0.15571 -0.00120 0.01033 Y4 -0.06204 -0.15156 0.15961 -0.01753 -0.01558 Z4 0.10746 0.15961 -0.33587 0.00180 -0.00433 Z2 X3 Y3 Z3 X4 Z2 0.05580 X3 0.01428 0.05668 Y3 -0.03446 0.07237 0.15664 Z3 0.00181 0.12534 0.17467 0.35834 X4 -0.01428 -0.00120 0.00721 -0.01608 0.05668 Y4 0.03446 0.00721 0.01051 -0.01939 0.07237 Z4 0.00181 0.01608 0.01939 -0.02428 -0.12534 Y4 Z4 Y4 0.15664 Z4 -0.17467 0.35834 ITU= 0 Eigenvalues --- 0.05422 0.13325 0.13325 0.58607 0.99610 Eigenvalues --- 0.99610 Angle between quadratic step and forces= 57.95 degrees. ClnCor: largest displacement from symmetrization is 6.44D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 4. TrRot= -0.040496 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17854 -0.01994 0.00000 -0.09843 -0.13892 -0.31746 Y1 2.60395 0.00000 0.00000 0.00000 0.00000 2.60395 Z1 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 X2 0.45135 0.00665 0.00000 0.08680 0.04631 0.49765 Y2 0.82229 -0.01015 0.00000 0.02747 0.02747 0.84977 Z2 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 X3 0.45138 0.00665 0.00000 0.08680 0.04631 0.49768 Y3 3.49477 0.00507 0.00000 -0.01374 -0.01374 3.48103 Z3 1.54529 0.00879 0.00000 -0.02379 -0.02379 1.52150 X4 0.45138 0.00665 0.00000 0.08680 0.04631 0.49768 Y4 3.49477 0.00507 0.00000 -0.01374 -0.01374 3.48103 Z4 -1.54062 -0.00879 0.00000 0.02379 0.02379 -1.51683 Item Value Threshold Converged? Maximum Force 0.019938 0.000450 NO RMS Force 0.008361 0.000300 NO Maximum Displacement 0.138921 0.001800 NO RMS Displacement 0.048301 0.001200 NO Predicted change in Energy=-1.428441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-024|Freq|RB3LYP|6-31G(d,p)|H3N1|LJ4717| 22-May-2019|0||# freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integ ral=grid=ultrafine||frequency2||0,1|N,-0.09448009,1.3779526696,0.00123 68112|H,0.2388418,0.43513965,0.0012366923|H,0.2388588375,1.849353054,0 .8177334182|H,0.2388588341,1.8493532587,-0.8152596791||Version=EM64W-G 09RevD.01|State=1-A1|HF=-56.5566412|RMSD=7.922e-009|RMSF=8.361e-003|Ze roPoint=0.0350358|Thermal=0.0379549|Dipole=0.6470767,-0.0000078,0.|Dip oleDeriv=-0.7085622,0.0000051,0.,0.0000046,-0.3483528,0.,0.,0.,-0.3483 523,0.23619,0.1600156,0.,0.0819662,0.0685727,0.,0.,0.,0.1636599,0.2361 859,-0.0800102,-0.1385802,-0.0409853,0.1398902,-0.0411711,-0.0709873,- 0.0411721,0.0923464,0.2361859,-0.0800102,0.1385801,-0.0409853,0.139890 1,0.0411711,0.0709873,0.0411721,0.0923464|Polar=5.4196483,0.0000499,9. 3817622,0.,0.,9.3817657|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.16285071, 0.00000687,0.73114703,0.,0.,0.73114701,-0.05427992,0.17978963,0.000000 02,0.05667356,0.12407466,-0.42802088,-0.00000005,-0.14472609,0.4591883 7,0.00000002,-0.00000005,-0.05941422,-0.00000002,0.00000005,0.05579524 ,-0.05428540,-0.08989822,-0.15570821,-0.00119682,0.01032570,0.01428169 ,0.05667880,-0.06204075,-0.15156307,-0.15960787,-0.01753178,-0.0155837 5,-0.03445773,0.07236666,0.15664086,-0.10745766,-0.15960840,-0.3358664 7,-0.00180137,0.00433144,0.00180949,0.12534278,0.17467131,0.35833752,- 0.05428540,-0.08989826,0.15570819,-0.00119682,0.01032570,-0.01428169,- 0.00119656,0.00720587,-0.01608376,0.05667879,-0.06204077,-0.15156315,0 .15960792,-0.01753178,-0.01558375,0.03445773,0.00720587,0.01050599,-0. 01939429,0.07236669,0.15664095,0.10745765,0.15960845,-0.33586639,0.001 80136,-0.00433144,0.00180950,0.01608376,0.01939430,-0.02428050,-0.1253 4276,-0.17467136,0.35833743||0.01993803,-0.00000024,0.,-0.00664589,0.0 1014580,0.,-0.00664607,-0.00507278,-0.00878645,-0.00664607,-0.00507278 ,0.00878645|||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 20:10:31 2019.