Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9708. 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 23-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hm1017\Desktop\huishu comp lab\hsm_NH3_631_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/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=-5,140=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; ---------------- hsm_NH3_631_freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11916 H 0. 0.93718 -0.27804 H -0.81162 -0.46859 -0.27804 H 0.81162 -0.46859 -0.27804 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 0.119161 2 1 0 0.000000 0.937181 -0.278043 3 1 0 -0.811623 -0.468591 -0.278043 4 1 0 0.811623 -0.468591 -0.278043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017880 0.000000 3 H 1.017880 1.623246 0.000000 4 H 1.017880 1.623246 1.623246 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119161 2 1 0 0.000000 0.937181 -0.278043 3 1 0 -0.811623 -0.468591 -0.278043 4 1 0 0.811623 -0.468591 -0.278043 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8108738 293.8108738 190.3109402 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 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 11.8955161826 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= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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 (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=990040. 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) = -56.5577685409 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 canonical form, NReq=967966. 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= 4.72D+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= 3.19D-03 1.98D-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= 3.54D-13 2.10D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30564 -0.84467 -0.45034 -0.45034 -0.25314 Alpha virt. eigenvalues -- 0.07988 0.16927 0.16927 0.67853 0.67853 Alpha virt. eigenvalues -- 0.71438 0.87561 0.87561 0.88554 1.13363 Alpha virt. eigenvalues -- 1.41883 1.41883 1.83078 2.09375 2.24217 Alpha virt. eigenvalues -- 2.24217 2.34672 2.34672 2.79239 2.95099 Alpha virt. eigenvalues -- 2.95099 3.19886 3.42902 3.42902 3.90476 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30564 -0.84467 -0.45034 -0.45034 -0.25314 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07649 2 2S 0.03460 0.41531 0.00000 0.00000 0.16183 3 2PX 0.00000 0.00000 0.47879 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47879 0.00000 5 2PZ -0.00146 -0.10798 0.00000 0.00000 0.55318 6 3S 0.00386 0.41231 0.00000 0.00000 0.35233 7 3PX 0.00000 0.00000 0.23041 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23041 0.00000 9 3PZ 0.00028 -0.04821 0.00000 0.00000 0.45270 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 -0.01071 0.00000 0.00000 -0.03759 13 4XY 0.00000 0.00000 -0.01361 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02981 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02981 0.00000 16 2 H 1S 0.00011 0.14705 0.00000 0.28243 -0.06576 17 2S -0.00042 0.02020 0.00000 0.20973 -0.06988 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 0.01564 21 3 H 1S 0.00011 0.14705 -0.24459 -0.14121 -0.06576 22 2S -0.00042 0.02020 -0.18163 -0.10487 -0.06988 23 3PX -0.00021 0.01588 -0.00204 -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 0.01564 26 4 H 1S 0.00011 0.14705 0.24459 -0.14121 -0.06576 27 2S -0.00042 0.02020 0.18163 -0.10487 -0.06988 28 3PX 0.00021 -0.01588 -0.00204 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 0.01564 6 7 8 9 10 V V V V V Eigenvalues -- 0.07988 0.16927 0.16927 0.67853 0.67853 1 1 N 1S -0.12780 0.00000 0.00000 0.00000 0.00000 2 2S 0.16741 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41593 0.00000 -0.34642 0.00000 4 2PY 0.00000 0.00000 -0.41593 0.00000 -0.34642 5 2PZ -0.19595 0.00000 0.00000 0.00000 0.00000 6 3S 1.81089 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.00000 1.00249 0.00000 1.08818 0.00000 8 3PY -0.00001 0.00000 -1.00249 0.00000 1.08817 9 3PZ -0.47353 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00622 0.00000 0.11802 11 4YY -0.04056 0.00000 0.00622 0.00000 -0.11802 12 4ZZ -0.03142 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.13627 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08625 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08625 16 2 H 1S -0.05314 0.00000 0.10308 0.00000 -0.77126 17 2S -0.91779 0.00000 1.63223 0.00000 0.15002 18 3PX 0.00000 0.00806 0.00000 0.05414 0.00000 19 3PY -0.00815 0.00000 0.00013 0.00000 0.00832 20 3PZ 0.00265 0.00000 -0.00538 0.00000 0.01596 21 3 H 1S -0.05314 0.08927 -0.05154 0.66793 0.38563 22 2S -0.91780 1.41355 -0.81611 -0.12992 -0.07501 23 3PX 0.00706 0.00192 0.00355 0.01977 -0.01984 24 3PY 0.00408 -0.00355 -0.00601 -0.01984 0.04268 25 3PZ 0.00265 -0.00466 0.00269 -0.01383 -0.00798 26 4 H 1S -0.05314 -0.08927 -0.05154 -0.66793 0.38563 27 2S -0.91780 -1.41355 -0.81611 0.12992 -0.07501 28 3PX -0.00706 0.00192 -0.00355 0.01977 0.01984 29 3PY 0.00408 0.00355 -0.00601 0.01984 0.04268 30 3PZ 0.00265 0.00466 0.00269 0.01383 -0.00798 11 12 13 14 15 V V V V V Eigenvalues -- 0.71438 0.87561 0.87561 0.88554 1.13363 1 1 N 1S 0.01152 0.00000 0.00000 0.06792 -0.07918 2 2S -0.12798 -0.00003 0.00000 -0.67704 -1.49923 3 2PX 0.00000 0.00000 -0.88741 0.00000 0.00000 4 2PY 0.00000 0.88741 0.00000 -0.00003 0.00000 5 2PZ -0.96692 0.00000 0.00000 0.07972 0.15960 6 3S -0.16738 0.00004 0.00000 1.06573 3.95023 7 3PX 0.00000 0.00000 1.54926 0.00000 0.00000 8 3PY 0.00000 -1.54926 0.00000 0.00006 0.00000 9 3PZ 1.13529 0.00000 0.00000 0.05496 -0.74694 10 4XX -0.08153 0.14615 0.00000 0.05923 -0.37776 11 4YY -0.08153 -0.14614 0.00000 0.05924 -0.37776 12 4ZZ -0.04335 -0.00001 0.00000 -0.21488 -0.04274 13 4XY 0.00000 0.00000 -0.16875 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12870 0.00000 0.00000 15 4YZ 0.00000 0.12870 0.00000 -0.00001 0.00000 16 2 H 1S 0.00355 -0.46189 0.00000 0.64644 -0.30249 17 2S 0.20522 1.58495 0.00000 -0.58595 -0.78014 18 3PX 0.00000 0.00000 -0.03638 0.00000 0.00000 19 3PY -0.05278 -0.14798 0.00000 0.11199 -0.01869 20 3PZ 0.00866 0.07696 0.00000 0.01078 -0.08692 21 3 H 1S 0.00355 0.23098 -0.40003 0.64641 -0.30250 22 2S 0.20522 -0.79251 1.37263 -0.58585 -0.78014 23 3PX 0.04571 -0.07984 0.10189 -0.09698 0.01618 24 3PY 0.02639 -0.00971 0.07983 -0.05599 0.00934 25 3PZ 0.00866 -0.03848 0.06665 0.01078 -0.08692 26 4 H 1S 0.00355 0.23098 0.40003 0.64641 -0.30250 27 2S 0.20522 -0.79251 -1.37263 -0.58585 -0.78014 28 3PX -0.04571 0.07984 0.10189 0.09698 -0.01618 29 3PY 0.02639 -0.00971 -0.07983 -0.05599 0.00934 30 3PZ 0.00866 -0.03848 -0.06665 0.01078 -0.08692 16 17 18 19 20 V V V V V Eigenvalues -- 1.41883 1.41883 1.83078 2.09375 2.24217 1 1 N 1S 0.00000 0.00000 -0.06528 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65036 0.00000 0.00000 3 2PX 0.01934 0.00000 0.00000 0.00000 -0.15870 4 2PY 0.00000 0.01934 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01934 0.00000 0.00000 6 3S 0.00000 0.00000 1.92939 0.00000 0.00000 7 3PX 0.15547 0.00000 0.00000 0.00000 0.69222 8 3PY 0.00000 0.15547 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68187 0.00000 0.00000 10 4XX 0.00000 -0.35760 0.25689 0.00000 0.00000 11 4YY 0.00000 0.35760 0.25689 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87796 0.00000 0.00000 13 4XY -0.41292 0.00000 0.00000 0.00000 -0.44903 14 4XZ 0.51798 0.00000 0.00000 0.00000 -0.22608 15 4YZ 0.00000 0.51798 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07436 -0.47182 0.00000 0.00000 17 2S 0.00000 -0.02770 -0.28008 0.00000 0.00000 18 3PX -0.27493 0.00000 0.00000 0.58770 -0.34592 19 3PY 0.00000 0.10263 0.00646 0.00000 0.00000 20 3PZ 0.00000 0.26989 0.22803 0.00000 0.00000 21 3 H 1S 0.06440 0.03718 -0.47182 0.00000 0.45314 22 2S 0.02399 0.01385 -0.28008 0.00000 0.00485 23 3PX 0.00824 0.16349 -0.00559 -0.29385 -0.44011 24 3PY 0.16349 -0.18054 -0.00323 0.50897 -0.05438 25 3PZ -0.23373 -0.13495 0.22803 0.00000 0.30736 26 4 H 1S -0.06440 0.03718 -0.47182 0.00000 -0.45314 27 2S -0.02399 0.01385 -0.28008 0.00000 -0.00485 28 3PX 0.00824 -0.16349 0.00559 -0.29385 -0.44011 29 3PY -0.16349 -0.18054 -0.00323 -0.50897 0.05438 30 3PZ 0.23373 -0.13495 0.22803 0.00000 -0.30736 21 22 23 24 25 V V V V V Eigenvalues -- 2.24217 2.34672 2.34672 2.79239 2.95099 1 1 N 1S 0.00000 0.00000 0.00000 0.00260 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15495 0.00000 3 2PX 0.00000 0.17579 0.00000 0.00000 0.03617 4 2PY -0.15870 0.00000 0.17579 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10016 0.00000 6 3S 0.00000 0.00000 0.00000 0.40899 0.00000 7 3PX 0.00000 0.06129 0.00000 0.00000 -0.37337 8 3PY 0.69222 0.00000 0.06129 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50851 0.00000 10 4XX -0.38887 0.00000 0.34876 -0.29364 0.00000 11 4YY 0.38887 0.00000 -0.34876 -0.29364 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76663 0.00000 13 4XY 0.00000 0.40271 0.00000 0.00000 -0.75879 14 4XZ 0.00000 0.58985 0.00000 0.00000 0.56668 15 4YZ -0.22608 0.00000 0.58985 0.00000 0.00000 16 2 H 1S -0.52324 0.00000 0.34216 -0.07325 0.00000 17 2S -0.00560 0.00000 -0.27317 -0.12520 0.00000 18 3PX 0.00000 -0.30562 0.00000 0.00000 0.79292 19 3PY -0.47150 0.00000 0.03900 0.30779 0.00000 20 3PZ -0.35491 0.00000 -0.58811 0.56269 0.00000 21 3 H 1S 0.26162 -0.29632 -0.17108 -0.07325 -0.00727 22 2S 0.00280 0.23657 0.13659 -0.12520 -0.13488 23 3PX -0.05438 -0.04716 0.14922 -0.26655 0.12243 24 3PY -0.37732 0.14922 -0.21946 -0.15389 -0.38711 25 3PZ 0.17745 0.50932 0.29406 0.56269 0.33508 26 4 H 1S 0.26162 0.29632 -0.17108 -0.07325 0.00727 27 2S 0.00280 -0.23657 0.13659 -0.12520 0.13488 28 3PX 0.05438 -0.04716 -0.14922 0.26655 0.12243 29 3PY -0.37732 -0.14922 -0.21946 -0.15389 0.38711 30 3PZ 0.17745 -0.50932 0.29406 0.56269 -0.33508 26 27 28 29 30 V V V V V Eigenvalues -- 2.95099 3.19886 3.42902 3.42902 3.90476 1 1 N 1S 0.00000 -0.20404 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72624 0.00000 0.00000 0.89650 3 2PX 0.00000 0.00000 0.00000 0.84094 0.00000 4 2PY -0.03617 0.00000 0.84094 0.00000 0.00000 5 2PZ 0.00000 -0.41178 0.00000 0.00000 0.39013 6 3S 0.00000 2.02315 0.00000 0.00000 2.56986 7 3PX 0.00000 0.00000 0.00000 0.98047 0.00000 8 3PY 0.37337 0.00000 0.98047 0.00000 0.00000 9 3PZ 0.00000 -0.40199 0.00000 0.00000 -0.18338 10 4XX 0.65713 -0.11244 -0.82299 0.00000 -1.76487 11 4YY -0.65713 -0.11244 0.82299 0.00000 -1.76487 12 4ZZ 0.00000 -0.70008 0.00000 0.00000 -1.34682 13 4XY 0.00000 0.00000 0.00000 -0.95031 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.88941 0.00000 15 4YZ -0.56668 0.00000 -0.88941 0.00000 0.00000 16 2 H 1S -0.00840 -0.41685 -1.04171 0.00000 0.42469 17 2S -0.15575 -0.45541 -0.64734 0.00000 -0.38187 18 3PX 0.00000 0.00000 0.00000 -0.08403 0.00000 19 3PY 0.10107 0.66575 1.10921 0.00000 -0.43650 20 3PZ 0.38692 -0.28783 -0.46402 0.00000 0.25286 21 3 H 1S 0.00420 -0.41685 0.52085 0.90215 0.42469 22 2S 0.07787 -0.45541 0.32367 0.56061 -0.38187 23 3PX 0.38711 -0.57656 0.51669 0.81090 0.37802 24 3PY -0.56943 -0.33288 0.21428 0.51669 0.21825 25 3PZ -0.19346 -0.28783 0.23201 0.40186 0.25286 26 4 H 1S 0.00420 -0.41685 0.52085 -0.90215 0.42469 27 2S 0.07787 -0.45541 0.32367 -0.56061 -0.38187 28 3PX -0.38711 0.57656 -0.51669 0.81090 -0.37802 29 3PY -0.56943 -0.33288 0.21428 -0.51669 0.21825 30 3PZ -0.19346 -0.28783 0.23201 -0.40186 0.25286 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12240 0.39973 3 2PX 0.00000 0.00000 0.45848 4 2PY 0.00000 0.00000 0.00000 0.45848 5 2PZ -0.04427 0.08925 0.00000 0.00000 0.63534 6 3S -0.21140 0.45677 0.00000 0.00000 0.30075 7 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22064 0.00000 9 3PZ -0.04940 0.10650 0.00000 0.00000 0.51126 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00477 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00477 12 4ZZ -0.00603 -0.02162 0.00000 0.00000 -0.03926 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02855 0.00000 16 2 H 1S -0.04862 0.10086 0.00000 0.27045 -0.10451 17 2S 0.00177 -0.00586 0.00000 0.20084 -0.08167 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00461 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04862 0.10086 -0.23421 -0.13522 -0.10451 22 2S 0.00177 -0.00586 -0.17393 -0.10042 -0.08167 23 3PX -0.00621 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04862 0.10086 0.23421 -0.13522 -0.10451 27 2S 0.00177 -0.00586 0.17393 -0.10042 -0.08167 28 3PX 0.00621 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58830 7 3PX 0.00000 0.10618 8 3PY 0.00000 0.00000 0.10618 9 3PZ 0.27925 0.00000 0.00000 0.41452 10 4XX -0.00459 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03538 0.00000 0.00000 -0.03301 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 0.07492 0.00000 0.13015 -0.07372 -0.00933 17 2S -0.03258 0.00000 0.09665 -0.06522 -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 0.01366 -0.00016 21 3 H 1S 0.07492 -0.11271 -0.06508 -0.07372 0.00066 22 2S -0.03258 -0.08370 -0.04833 -0.06522 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00608 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01366 0.00009 26 4 H 1S 0.07492 0.11271 -0.06508 -0.07372 0.00066 27 2S -0.03258 0.08370 -0.04833 -0.06522 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00608 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01366 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 0.00179 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 0.00179 0.00666 0.01458 0.00842 22 2S -0.00317 0.00483 0.00494 0.01083 0.00625 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 0.00179 -0.00666 -0.01458 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01083 0.00625 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 0.21143 17 2S 0.13360 0.09856 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 -0.02787 -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 -0.02787 -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 0.21143 22 2S 0.13360 0.09856 23 3PX 0.00862 0.00372 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 -0.02787 -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 0.21143 27 2S 0.13360 0.09856 28 3PX -0.00862 -0.00372 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 0.39973 3 2PX 0.00000 0.00000 0.45848 4 2PY 0.00000 0.00000 0.00000 0.45848 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63534 6 3S -0.03633 0.35423 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 0.26549 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 -0.01375 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 0.02605 0.00000 0.08077 0.01323 17 2S 0.00014 -0.00248 0.00000 0.03603 0.00621 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 0.00108 21 3 H 1S -0.00165 0.02605 0.06058 0.02019 0.01323 22 2S 0.00014 -0.00248 0.02702 0.00901 0.00621 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 0.00108 26 4 H 1S -0.00165 0.02605 0.06058 0.02019 0.01323 27 2S 0.00014 -0.00248 0.02702 0.00901 0.00621 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 0.00108 6 7 8 9 10 6 3S 0.58830 7 3PX 0.00000 0.10618 8 3PY 0.00000 0.00000 0.10618 9 3PZ 0.00000 0.00000 0.00000 0.41452 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 -0.02372 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 0.03039 0.00000 0.06631 0.01592 -0.00134 17 2S -0.02289 0.00000 0.04785 0.01368 -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 0.03039 0.04974 0.01658 0.01592 0.00025 22 2S -0.02289 0.03589 0.01196 0.01368 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 0.03039 0.04974 0.01658 0.01592 0.00025 27 2S -0.02289 0.03589 0.01196 0.01368 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 0.00182 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 0.21143 17 2S 0.08795 0.09856 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 0.21143 22 2S 0.08795 0.09856 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 0.21143 27 2S 0.08795 0.09856 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 0.79164 3 2PX 0.75599 4 2PY 0.75599 5 2PZ 0.96731 6 3S 0.90979 7 3PX 0.39487 8 3PY 0.39487 9 3PZ 0.77863 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00868 15 4YZ 0.00868 16 2 H 1S 0.51682 17 2S 0.21964 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51682 22 2S 0.21964 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51682 27 2S 0.21964 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702992 0.338035 0.338035 0.338035 2 H 0.338035 0.487671 -0.032369 -0.032369 3 H 0.338035 -0.032369 0.487671 -0.032369 4 H 0.338035 -0.032369 -0.032369 0.487671 Mulliken charges: 1 1 N -0.717097 2 H 0.239032 3 H 0.239032 4 H 0.239032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391356 2 H 0.130451 3 H 0.130452 4 H 0.130452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8458 Tot= 1.8458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1584 YY= -6.1584 ZZ= -8.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8548 YY= 0.8548 ZZ= -1.7096 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7690 ZZZ= -1.6136 XYY= 0.0000 XXY= -0.7690 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7143 YYYY= -9.7143 ZZZZ= -9.7113 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3114 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2381 XXZZ= -3.2732 YYZZ= -3.2732 XXYZ= 0.3114 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189551618264D+01 E-N=-1.556708261640D+02 KE= 5.604617536019D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305639 21.960781 2 O -0.844667 1.812635 3 O -0.450336 1.310184 4 O -0.450336 1.310185 5 O -0.253137 1.629302 6 V 0.079883 1.024105 7 V 0.169265 1.054930 8 V 0.169265 1.054930 9 V 0.678529 1.653226 10 V 0.678530 1.653225 11 V 0.714379 2.707934 12 V 0.875614 2.900680 13 V 0.875614 2.900680 14 V 0.885536 2.592033 15 V 1.133630 2.047994 16 V 1.418827 2.413280 17 V 1.418828 2.413280 18 V 1.830777 2.870133 19 V 2.093753 2.922631 20 V 2.242170 3.247892 21 V 2.242171 3.247890 22 V 2.346717 3.393358 23 V 2.346717 3.393360 24 V 2.792388 3.726601 25 V 2.950987 3.924834 26 V 2.950988 3.924834 27 V 3.198860 5.752798 28 V 3.429018 5.352589 29 V 3.429018 5.352589 30 V 3.904764 8.820757 Total kinetic energy from orbitals= 5.604617536019D+01 Exact polarizability: 9.825 0.000 9.825 0.000 0.000 6.065 Approx polarizability: 11.919 0.000 11.919 0.000 0.000 7.112 ******************************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: hsm_NH3_631_freq 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) 1.99982 -14.16803 2 N 1 S Val( 2S) 1.53286 -0.57727 3 N 1 S Ryd( 3S) 0.00043 1.20832 4 N 1 S Ryd( 4S) 0.00000 3.73008 5 N 1 px Val( 2p) 1.37253 -0.16295 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37253 -0.16295 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83314 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73495 11 N 1 dxy Ryd( 3d) 0.00016 2.41155 12 N 1 dxz Ryd( 3d) 0.00163 2.29415 13 N 1 dyz Ryd( 3d) 0.00163 2.29415 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41155 15 N 1 dz2 Ryd( 3d) 0.00193 2.07995 16 H 2 S Val( 1S) 0.62249 0.13607 17 H 2 S Ryd( 2S) 0.00093 0.57854 18 H 2 px Ryd( 2p) 0.00034 2.31993 19 H 2 py Ryd( 2p) 0.00053 2.93362 20 H 2 pz Ryd( 2p) 0.00066 2.40554 21 H 3 S Val( 1S) 0.62249 0.13607 22 H 3 S Ryd( 2S) 0.00093 0.57854 23 H 3 px Ryd( 2p) 0.00048 2.78020 24 H 3 py Ryd( 2p) 0.00039 2.47335 25 H 3 pz Ryd( 2p) 0.00066 2.40553 26 H 4 S Val( 1S) 0.62249 0.13607 27 H 4 S Ryd( 2S) 0.00093 0.57854 28 H 4 px Ryd( 2p) 0.00048 2.78020 29 H 4 py Ryd( 2p) 0.00039 2.47335 30 H 4 pz Ryd( 2p) 0.00066 2.40553 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12516 1.99982 6.11105 0.01429 8.12516 H 2 0.37505 0.00000 0.62249 0.00246 0.62495 H 3 0.37505 0.00000 0.62249 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 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( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2908 0.0051 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( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2908 0.0051 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( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2908 0.0051 -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( 25.35%)p 2.94( 74.55%)d 0.00( 0.10%) 0.0001 0.5034 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8620 -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 4.21( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.73%)p 0.37( 27.27%) 0.0038 0.8528 0.0000 0.0018 -0.5222 17. (0.00045) RY*( 2) H 2 s( 26.63%)p 2.75( 73.37%) -0.0017 0.5161 0.0000 0.1501 0.8433 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( 0.73%)p99.99( 99.27%) 20. (0.00112) RY*( 1) H 3 s( 72.73%)p 0.37( 27.27%) 0.0038 0.8528 -0.0015 -0.0009 -0.5222 21. (0.00045) RY*( 2) H 3 s( 26.63%)p 2.75( 73.37%) -0.0017 0.5161 -0.1300 -0.0750 0.8433 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( 0.73%)p99.99( 99.27%) 24. (0.00112) RY*( 1) H 4 s( 72.73%)p 0.37( 27.27%) 0.0038 0.8528 0.0015 -0.0009 -0.5222 25. (0.00045) RY*( 2) H 4 s( 26.63%)p 2.75( 73.37%) -0.0017 0.5161 0.1300 -0.0750 0.8433 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( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.04%)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( 75.04%)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( 75.04%)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 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 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 -0.60423 2. BD ( 1) N 1 - H 3 1.99909 -0.60423 3. BD ( 1) N 1 - H 4 1.99909 -0.60423 4. CR ( 1) N 1 1.99982 -14.16763 5. LP ( 1) N 1 1.99721 -0.31744 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20797 7. RY*( 2) N 1 0.00000 3.73008 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 0.73748 11. RY*( 6) N 1 0.00000 2.40951 12. RY*( 7) N 1 0.00000 2.29048 13. RY*( 8) N 1 0.00000 2.29026 14. RY*( 9) N 1 0.00000 2.40974 15. RY*( 10) N 1 0.00000 2.08136 16. RY*( 1) H 2 0.00112 1.11391 17. RY*( 2) H 2 0.00045 1.84781 18. RY*( 3) H 2 0.00034 2.31993 19. RY*( 4) H 2 0.00000 2.94736 20. RY*( 1) H 3 0.00112 1.11391 21. RY*( 2) H 3 0.00045 1.84780 22. RY*( 3) H 3 0.00034 2.31993 23. RY*( 4) H 3 0.00000 2.94736 24. RY*( 1) H 4 0.00112 1.11391 25. RY*( 2) H 4 0.00045 1.84780 26. RY*( 3) H 4 0.00034 2.31993 27. RY*( 4) H 4 0.00000 2.94736 28. BD*( 1) N 1 - H 2 0.00000 0.48638 29. BD*( 1) N 1 - H 3 0.00000 0.48638 30. BD*( 1) N 1 - H 4 0.00000 0.48638 ------------------------------- 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 --- -32.4235 -32.4224 -11.4276 -0.0047 0.0113 0.0475 Low frequencies --- 1088.7628 1694.0251 1694.0251 Diagonal vibrational polarizability: 0.1278576 0.1278583 3.3092339 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 A E E Frequencies -- 1088.7628 1694.0251 1694.0251 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8241 1.7998 1.7998 IR Inten -- 145.6636 13.5756 13.5757 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 A E E Frequencies -- 3462.0293 3590.6263 3590.6263 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2539 8.2673 8.2673 IR Inten -- 1.0512 0.2638 0.2639 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 -- 6.14253 6.14253 9.48312 X -0.60670 0.79493 0.00000 Y 0.79493 0.60670 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.10068 14.10068 9.13347 Rotational constants (GHZ): 293.81087 293.81087 190.31094 Zero-point vibrational energy 90438.3 (Joules/Mol) 21.61526 (Kcal/Mol) Vibrational temperatures: 1566.48 2437.32 2437.32 4981.08 5166.10 (Kelvin) 5166.10 Zero-point correction= 0.034446 (Hartree/Particle) Thermal correction to Energy= 0.037309 Thermal correction to Enthalpy= 0.038253 Thermal correction to Gibbs Free Energy= 0.016407 Sum of electronic and zero-point Energies= -56.523322 Sum of electronic and thermal Energies= -56.520459 Sum of electronic and thermal Enthalpies= -56.519515 Sum of electronic and thermal Free Energies= -56.541361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.412 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.462 Vibrational 21.634 0.365 0.076 Q Log10(Q) Ln(Q) Total Bot 0.283881D-07 -7.546864 -17.377296 Total V=0 0.198250D+09 8.297213 19.105040 Vib (Bot) 0.144027D-15 -15.841557 -36.476532 Vib (V=0) 0.100582D+01 0.002521 0.005804 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713753D+02 1.853548 4.267952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000091 0.000092464 2 1 0.000000448 0.000048127 -0.000030796 3 1 -0.000041956 -0.000023721 -0.000030834 4 1 0.000041508 -0.000024497 -0.000030834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092464 RMS 0.000039117 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 0.63187 Y1 0.00000 0.63187 Z1 0.00000 0.00000 0.22797 X2 -0.06038 -0.00001 0.00000 0.05983 Y2 -0.00001 -0.36087 0.11897 0.00001 0.39680 Z2 0.00001 0.17861 -0.07599 0.00000 -0.14165 X3 -0.28575 -0.13011 -0.10303 0.00028 0.00279 Y3 -0.13011 -0.13550 -0.05949 -0.03439 -0.01797 Z3 -0.15468 -0.08930 -0.07599 0.01479 0.01133 X4 -0.28574 0.13012 0.10303 0.00028 -0.00279 Y4 0.13012 -0.13551 -0.05949 0.03439 -0.01797 Z4 0.15467 -0.08931 -0.07599 -0.01479 0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07578 X3 -0.00243 0.31256 Y3 -0.01848 0.14591 0.14407 Z3 0.00010 0.12267 0.07082 0.07578 X4 0.00242 -0.02709 0.01859 0.01722 0.31255 Y4 -0.01848 -0.01859 0.00940 0.00714 -0.14592 Z4 0.00010 -0.01721 0.00715 0.00010 -0.12267 Y4 Z4 Y4 0.14408 Z4 0.07082 0.07578 ITU= 0 Eigenvalues --- 0.09772 0.13743 0.13743 0.55444 0.86427 Eigenvalues --- 0.86427 Angle between quadratic step and forces= 45.38 degrees. ClnCor: largest displacement from symmetrization is 1.34D-07 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 0.000089 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 0.22518 0.00009 0.00000 0.00022 0.00030 0.22549 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77102 0.00005 0.00000 0.00000 0.00000 1.77102 Z2 -0.52543 -0.00003 0.00000 -0.00019 -0.00010 -0.52553 X3 -1.53374 -0.00004 0.00000 0.00000 0.00000 -1.53374 Y3 -0.88551 -0.00002 0.00000 0.00000 0.00000 -0.88551 Z3 -0.52543 -0.00003 0.00000 -0.00019 -0.00010 -0.52553 X4 1.53374 0.00004 0.00000 0.00000 0.00000 1.53374 Y4 -0.88551 -0.00002 0.00000 0.00000 0.00000 -0.88551 Z4 -0.52543 -0.00003 0.00000 -0.00019 -0.00010 -0.52553 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.875177D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|6-31G(d,p)|H3N1|HM1017| 23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||hsm_NH3_631_freq||0,1|N,0.,-0.0000001,0.119161|H,0.,0.937181,-0.278 043|H,-0.8116226405,-0.46859065,-0.278043|H,0.8116226405,-0.46859065,- 0.278043||Version=EM64W-G09RevD.01|State=1-A|HF=-56.5577685|RMSD=8.575 e-010|RMSF=3.912e-005|ZeroPoint=0.0344461|Thermal=0.0373091|Dipole=0., 0.,-0.7262021|DipoleDeriv=-0.3090079,0.0000006,0.,-0.0000006,-0.309014 5,-0.0000035,0.,0.0000012,-0.5560442,0.1613378,-0.000001,0.000001,-0.0 000006,0.0446713,0.0937385,0.0000017,0.186048,0.1853444,0.0738358,-0.0 505168,-0.0811804,-0.0505172,0.132172,-0.0468674,-0.1611238,-0.0930229 ,0.1853472,0.0738371,0.0505172,0.0811794,0.0505183,0.1321707,-0.046869 2,0.1611221,-0.0930258,0.1853472|Polar=9.8246889,0.,9.8246268,0.,0.000 0318,6.0647466|PG=C03 [C3(N1),X(H3)]|NImag=0||0.63186956,0.,0.63186934 ,0.,-0.00000185,0.22796892,-0.06037988,-0.00000604,-0.00000072,0.05982 875,-0.00000604,-0.36086607,0.11897259,0.00000549,0.39680122,0.0000073 2,0.17860625,-0.07599020,-0.00000013,-0.14164579,0.07578067,-0.2857499 1,-0.13011124,-0.10303233,0.00027627,0.00278727,-0.00242510,0.31256279 ,-0.13011144,-0.13549630,-0.05948645,-0.03438549,-0.01796823,-0.018481 60,0.14591062,0.14406705,-0.15468074,-0.08929633,-0.07598973,0.0147938 4,0.01133318,0.00010475,0.12266893,0.07082280,0.07578061,-0.28573945,0 .13011728,0.10303306,0.00027532,-0.00278673,0.00241791,-0.02708953,0.0 1858584,0.01721809,0.31255328,0.13011748,-0.13550676,-0.05948520,0.034 38604,-0.01796729,-0.01847843,-0.01858693,0.00939757,0.00714060,-0.145 91612,0.14407656,0.15467342,-0.08930901,-0.07598973,-0.01479298,0.0113 4100,0.00010475,-0.01721174,0.00714525,0.00010475,-0.12266881,0.070823 02,0.07578061||0.,-0.00000009,-0.00009246,-0.00000045,-0.00004813,0.00 003080,0.00004196,0.00002372,0.00003083,-0.00004151,0.00002450,0.00003 083|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 13:52:07 2019.