Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11676. 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 07-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bg1417\Desktop\3rdyearlab\nh3_opt_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; ------- bh3 opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11924 H 0. 0.9371 0.27824 H 0.81155 -0.46855 0.27824 H -0.81155 -0.46855 0.27824 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 -0.119244 2 1 0 0.000000 0.937098 0.278236 3 1 0 0.811551 -0.468549 0.278236 4 1 0 -0.811551 -0.468549 0.278236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017911 0.000000 3 H 1.017911 1.623102 0.000000 4 H 1.017911 1.623102 1.623102 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 0.119244 2 1 0 0.000000 0.937098 -0.278236 3 1 0 -0.811551 -0.468549 -0.278236 4 1 0 0.811551 -0.468549 -0.278236 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7580279 293.7580279 190.3445645 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 11.8952674220 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=991373. 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) = -56.5577686157 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= 3.59D-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= 3.56D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.61D-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 -- -14.30566 -0.84469 -0.45031 -0.45031 -0.25319 Alpha virt. eigenvalues -- 0.07987 0.16925 0.16925 0.67849 0.67849 Alpha virt. eigenvalues -- 0.71437 0.87559 0.87559 0.88563 1.13377 Alpha virt. eigenvalues -- 1.41877 1.41877 1.83049 2.09385 2.24235 Alpha virt. eigenvalues -- 2.24235 2.34642 2.34642 2.79275 2.95078 Alpha virt. eigenvalues -- 2.95078 3.19867 3.42907 3.42907 3.90463 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30566 -0.84469 -0.45031 -0.45031 -0.25319 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07654 2 2S 0.03460 0.41530 0.00000 0.00000 0.16192 3 2PX 0.00000 0.00000 0.00000 0.47879 0.00000 4 2PY 0.00000 0.00000 0.47879 0.00000 0.00000 5 2PZ -0.00146 -0.10804 0.00000 0.00000 0.55312 6 3S 0.00385 0.41230 0.00000 0.00000 0.35254 7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000 8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45260 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02983 0.00000 15 4YZ 0.00000 0.00000 -0.02983 0.00000 0.00000 16 2 H 1S 0.00011 0.14705 0.28242 0.00000 -0.06580 17 2S -0.00042 0.02020 0.20977 0.00000 -0.06992 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14705 -0.14121 -0.24458 -0.06580 22 2S -0.00042 0.02020 -0.10488 -0.18167 -0.06992 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14705 -0.14121 0.24458 -0.06580 27 2S -0.00042 0.02020 -0.10488 0.18167 -0.06992 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07987 0.16925 0.16925 0.67849 0.67849 1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000 2 2S 0.16737 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41596 0.00000 0.00000 -0.34638 4 2PY 0.00000 0.00000 -0.41596 -0.34638 0.00000 5 2PZ -0.19606 0.00000 0.00000 0.00000 0.00000 6 3S 1.81074 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00235 0.00000 0.00000 1.08785 8 3PY 0.00000 0.00000 -1.00235 1.08785 0.00000 9 3PZ -0.47382 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.11799 0.00000 11 4YY -0.04056 0.00000 0.00623 -0.11799 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.00000 0.13624 14 4XZ 0.00000 -0.01449 0.00000 0.00000 0.08631 15 4YZ 0.00000 0.00000 0.01449 0.08631 0.00000 16 2 H 1S -0.05312 0.00000 0.10311 -0.77129 0.00000 17 2S -0.91776 0.00000 1.63210 0.15040 0.00000 18 3PX 0.00000 0.00805 0.00000 0.00000 0.05410 19 3PY -0.00815 0.00000 0.00013 0.00831 0.00000 20 3PZ 0.00265 0.00000 -0.00538 0.01597 0.00000 21 3 H 1S -0.05312 0.08930 -0.05156 0.38565 0.66796 22 2S -0.91776 1.41344 -0.81605 -0.07520 -0.13025 23 3PX 0.00706 0.00191 0.00354 -0.01983 0.01976 24 3PY 0.00407 -0.00354 -0.00601 0.04265 -0.01983 25 3PZ 0.00265 -0.00466 0.00269 -0.00798 -0.01383 26 4 H 1S -0.05312 -0.08930 -0.05156 0.38565 -0.66796 27 2S -0.91776 -1.41344 -0.81605 -0.07520 0.13025 28 3PX -0.00706 0.00191 -0.00354 0.01983 0.01976 29 3PY 0.00407 0.00354 -0.00601 0.04265 0.01983 30 3PZ 0.00265 0.00466 0.00269 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87559 0.87559 0.88563 1.13377 1 1 N 1S 0.01152 0.00000 0.00000 0.06787 -0.07923 2 2S -0.12806 0.00000 0.00000 -0.67805 -1.49870 3 2PX 0.00000 0.00000 -0.88743 0.00000 0.00000 4 2PY 0.00000 0.88743 0.00000 0.00000 0.00000 5 2PZ -0.96688 0.00000 0.00000 0.07983 0.15967 6 3S -0.16744 0.00000 0.00000 1.06825 3.94937 7 3PX 0.00000 0.00000 1.54924 0.00000 0.00000 8 3PY 0.00000 -1.54924 0.00000 0.00000 0.00000 9 3PZ 1.13538 0.00000 0.00000 0.05458 -0.74748 10 4XX -0.08156 0.14607 0.00000 0.05894 -0.37784 11 4YY -0.08156 -0.14607 0.00000 0.05894 -0.37784 12 4ZZ -0.04339 0.00000 0.00000 -0.21491 -0.04244 13 4XY 0.00000 0.00000 -0.16867 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12874 0.00000 0.00000 15 4YZ 0.00000 0.12874 0.00000 0.00000 0.00000 16 2 H 1S 0.00352 -0.46189 0.00000 0.64624 -0.30298 17 2S 0.20536 1.58494 0.00000 -0.58630 -0.77975 18 3PX 0.00000 0.00000 -0.03638 0.00000 0.00000 19 3PY -0.05281 -0.14794 0.00000 0.11199 -0.01882 20 3PZ 0.00869 0.07700 0.00000 0.01076 -0.08702 21 3 H 1S 0.00352 0.23094 -0.40001 0.64624 -0.30298 22 2S 0.20536 -0.79247 1.37260 -0.58630 -0.77975 23 3PX 0.04573 -0.07981 0.10186 -0.09699 0.01630 24 3PY 0.02640 -0.00970 0.07981 -0.05599 0.00941 25 3PZ 0.00869 -0.03850 0.06668 0.01076 -0.08702 26 4 H 1S 0.00352 0.23094 0.40001 0.64624 -0.30298 27 2S 0.20536 -0.79247 -1.37260 -0.58630 -0.77975 28 3PX -0.04573 0.07981 0.10186 0.09699 -0.01630 29 3PY 0.02640 -0.00970 -0.07981 -0.05599 0.00941 30 3PZ 0.00869 -0.03850 -0.06668 0.01076 -0.08702 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41877 1.41877 1.83049 2.09385 2.24235 1 1 N 1S 0.00000 0.00000 -0.06531 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65065 0.00000 0.00000 3 2PX 0.00000 0.01936 0.00000 0.00000 0.00000 4 2PY 0.01936 0.00000 0.00000 0.00000 -0.15872 5 2PZ 0.00000 0.00000 0.01941 0.00000 0.00000 6 3S 0.00000 0.00000 1.93030 0.00000 0.00000 7 3PX 0.00000 0.15544 0.00000 0.00000 0.00000 8 3PY 0.15544 0.00000 0.00000 0.00000 0.69182 9 3PZ 0.00000 0.00000 -0.68242 0.00000 0.00000 10 4XX -0.35774 0.00000 0.25680 0.00000 -0.38880 11 4YY 0.35774 0.00000 0.25680 0.00000 0.38880 12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000 13 4XY 0.00000 -0.41308 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51781 0.00000 0.00000 0.00000 15 4YZ 0.51781 0.00000 0.00000 0.00000 -0.22607 16 2 H 1S -0.07433 0.00000 -0.47194 0.00000 -0.52304 17 2S -0.02768 0.00000 -0.28028 0.00000 -0.00535 18 3PX 0.00000 -0.27506 0.00000 0.58771 0.00000 19 3PY 0.10269 0.00000 0.00654 0.00000 -0.47176 20 3PZ 0.26978 0.00000 0.22796 0.00000 -0.35497 21 3 H 1S 0.03716 0.06437 -0.47194 0.00000 0.26152 22 2S 0.01384 0.02397 -0.28028 0.00000 0.00267 23 3PX 0.16357 0.00825 -0.00567 -0.29386 -0.05456 24 3PY -0.18062 0.16357 -0.00327 0.50897 -0.37725 25 3PZ -0.13489 -0.23363 0.22796 0.00000 0.17748 26 4 H 1S 0.03716 -0.06437 -0.47194 0.00000 0.26152 27 2S 0.01384 -0.02397 -0.28028 0.00000 0.00267 28 3PX -0.16357 0.00825 0.00567 -0.29386 0.05456 29 3PY -0.18062 -0.16357 -0.00327 -0.50897 -0.37725 30 3PZ -0.13489 0.23363 0.22796 0.00000 0.17748 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24235 2.34642 2.34642 2.79275 2.95078 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15539 0.00000 3 2PX -0.15872 0.17578 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.17578 0.00000 -0.03646 5 2PZ 0.00000 0.00000 0.00000 -0.10001 0.00000 6 3S 0.00000 0.00000 0.00000 0.40961 0.00000 7 3PX 0.69182 0.06124 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.06124 0.00000 0.37305 9 3PZ 0.00000 0.00000 0.00000 -0.50880 0.00000 10 4XX 0.00000 0.00000 0.34880 -0.29380 0.65729 11 4YY 0.00000 0.00000 -0.34880 -0.29380 -0.65729 12 4ZZ 0.00000 0.00000 0.00000 0.76690 0.00000 13 4XY -0.44895 0.40276 0.00000 0.00000 0.00000 14 4XZ -0.22607 0.58974 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.58974 0.00000 -0.56648 16 2 H 1S 0.00000 0.00000 0.34225 -0.07346 -0.00831 17 2S 0.00000 0.00000 -0.27315 -0.12525 -0.15534 18 3PX -0.34575 -0.30560 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.03888 0.30779 0.10070 20 3PZ 0.00000 0.00000 -0.58799 0.56272 0.38696 21 3 H 1S 0.45296 -0.29640 -0.17113 -0.07346 0.00416 22 2S 0.00463 0.23656 0.13658 -0.12525 0.07767 23 3PX -0.44026 -0.04724 0.14916 -0.26655 0.38693 24 3PY -0.05456 0.14916 -0.21948 -0.15390 -0.56949 25 3PZ 0.30741 0.50922 0.29400 0.56272 -0.19348 26 4 H 1S -0.45296 0.29640 -0.17113 -0.07346 0.00416 27 2S -0.00463 -0.23656 0.13658 -0.12525 0.07767 28 3PX -0.44026 -0.04724 -0.14916 0.26655 -0.38693 29 3PY 0.05456 -0.14916 -0.21948 -0.15390 -0.56949 30 3PZ -0.30741 -0.50922 0.29400 0.56272 -0.19348 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95078 3.19867 3.42907 3.42907 3.90463 1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43096 2 2S 0.00000 0.72592 0.00000 0.00000 0.89668 3 2PX 0.03646 0.00000 0.84072 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84072 0.00000 5 2PZ 0.00000 -0.41206 0.00000 0.00000 0.39027 6 3S 0.00000 2.02303 0.00000 0.00000 2.57009 7 3PX -0.37305 0.00000 0.98057 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98057 0.00000 9 3PZ 0.00000 -0.40240 0.00000 0.00000 -0.18354 10 4XX 0.00000 -0.11254 0.00000 -0.82255 -1.76466 11 4YY 0.00000 -0.11254 0.00000 0.82255 -1.76466 12 4ZZ 0.00000 -0.69933 0.00000 0.00000 -1.34717 13 4XY -0.75897 0.00000 -0.94980 0.00000 0.00000 14 4XZ 0.56648 0.00000 -0.89001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.89001 0.00000 16 2 H 1S 0.00000 -0.41686 0.00000 -1.04165 0.42447 17 2S 0.00000 -0.45541 0.00000 -0.64737 -0.38188 18 3PX 0.79288 0.00000 -0.08443 0.00000 0.00000 19 3PY 0.00000 0.66577 0.00000 1.10904 -0.43631 20 3PZ 0.00000 -0.28786 0.00000 -0.46434 0.25288 21 3 H 1S -0.00720 -0.41686 0.90210 0.52082 0.42447 22 2S -0.13453 -0.45541 0.56064 0.32368 -0.38188 23 3PX 0.12269 -0.57657 0.81067 0.51679 0.37786 24 3PY -0.38693 -0.33289 0.51679 0.21394 0.21815 25 3PZ 0.33511 -0.28786 0.40213 0.23217 0.25288 26 4 H 1S 0.00720 -0.41686 -0.90210 0.52082 0.42447 27 2S 0.13453 -0.45541 -0.56064 0.32368 -0.38188 28 3PX 0.12269 0.57657 0.81067 -0.51679 -0.37786 29 3PY 0.38693 -0.33289 -0.51679 0.21394 0.21815 30 3PZ -0.33511 -0.28786 -0.40213 0.23217 0.25288 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39977 3 2PX 0.00000 0.00000 0.45848 4 2PY 0.00000 0.00000 0.00000 0.45848 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63524 6 3S -0.21145 0.45689 0.00000 0.00000 0.30089 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 -0.04942 0.10653 0.00000 0.00000 0.51111 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 0.27044 -0.10456 17 2S 0.00179 -0.00589 0.00000 0.20087 -0.08172 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 -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04861 0.10083 -0.23421 -0.13522 -0.10456 22 2S 0.00179 -0.00589 -0.17396 -0.10044 -0.08172 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -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 0.23421 -0.13522 -0.10456 27 2S 0.00179 -0.00589 0.17396 -0.10044 -0.08172 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 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 0.58858 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10619 9 3PZ 0.27935 0.00000 0.00000 0.41435 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07486 0.00000 0.13015 -0.07375 -0.00933 17 2S -0.03265 0.00000 0.09667 -0.06524 -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 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07486 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03265 -0.08372 -0.04834 -0.06524 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00372 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07486 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03265 0.08372 -0.04834 -0.06524 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00372 -0.00279 -0.00034 30 3PZ 0.01533 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 -0.01685 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 0.00036 0.00021 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 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21143 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 0.21143 22 2S 0.13363 0.09860 23 3PX 0.00861 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 -0.02786 -0.04410 0.00663 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00663 -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 0.13363 0.09860 28 3PX -0.00861 -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 0.39977 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 0.63524 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 0.26542 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 0.08076 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03603 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 0.06057 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 0.06057 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 0.58858 7 3PX 0.00000 0.10619 8 3PY 0.00000 0.00000 0.10619 9 3PZ 0.00000 0.00000 0.00000 0.41435 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 0.01594 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00146 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 0.01594 0.00025 22 2S -0.02294 0.03589 0.01196 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 0.01594 0.00025 27 2S -0.02294 0.03589 0.01196 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 0.00387 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 0.08797 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 0.21143 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 0.21143 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 0.75598 4 2PY 0.75598 5 2PZ 0.96720 6 3S 0.90992 7 3PX 0.39488 8 3PY 0.39488 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51682 17 2S 0.21967 18 3PX 0.00449 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51682 22 2S 0.21967 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51682 27 2S 0.21967 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703053 0.337990 0.337990 0.337990 2 H 0.337990 0.487751 -0.032374 -0.032374 3 H 0.337990 -0.032374 0.487751 -0.032374 4 H 0.337990 -0.032374 -0.032374 0.487751 Mulliken charges: 1 1 N -0.717021 2 H 0.239007 3 H 0.239007 4 H 0.239007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391073 2 H 0.130357 3 H 0.130357 4 H 0.130357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8467 Tot= 1.8467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8543 YY= 0.8543 ZZ= -1.7086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7686 ZZZ= -1.6143 XYY= 0.0000 XXY= -0.7686 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7154 YYYY= -9.7154 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2385 XXZZ= -3.2733 YYZZ= -3.2733 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189526742203D+01 E-N=-1.556702301396D+02 KE= 5.604616619890D+01 Symmetry A' KE= 5.342580848032D+01 Symmetry A" KE= 2.620357718578D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305665 21.960785 2 (A1)--O -0.844694 1.812577 3 (E)--O -0.450311 1.310179 4 (E)--O -0.450311 1.310179 5 (A1)--O -0.253189 1.629363 6 (A1)--V 0.079866 1.024060 7 (E)--V 0.169245 1.055020 8 (E)--V 0.169245 1.055020 9 (E)--V 0.678494 1.653188 10 (E)--V 0.678494 1.653188 11 (A1)--V 0.714367 2.707854 12 (E)--V 0.875586 2.900619 13 (E)--V 0.875586 2.900619 14 (A1)--V 0.885627 2.592356 15 (A1)--V 1.133768 2.048024 16 (E)--V 1.418769 2.413220 17 (E)--V 1.418769 2.413220 18 (A1)--V 1.830490 2.869832 19 (A2)--V 2.093848 2.922732 20 (E)--V 2.242348 3.248036 21 (E)--V 2.242348 3.248036 22 (E)--V 2.346421 3.393096 23 (E)--V 2.346421 3.393096 24 (A1)--V 2.792752 3.727011 25 (E)--V 2.950775 3.924629 26 (E)--V 2.950775 3.924629 27 (A1)--V 3.198675 5.752300 28 (E)--V 3.429074 5.352345 29 (E)--V 3.429074 5.352345 30 (A1)--V 3.904632 8.821221 Total kinetic energy from orbitals= 5.604616619890D+01 Exact polarizability: 9.825 0.000 9.825 0.000 0.000 6.068 Approx polarizability: 11.920 0.000 11.920 0.000 0.000 7.117 ******************************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: bh3 opt 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 -14.16804 2 N 1 S Val( 2S) 1.53301 -0.57734 3 N 1 S Ryd( 3S) 0.00043 1.20849 4 N 1 S Ryd( 4S) 0.00000 3.73000 5 N 1 px Val( 2p) 1.37252 -0.16296 6 N 1 px Ryd( 3p) 0.00158 0.77566 7 N 1 py Val( 2p) 1.37252 -0.16296 8 N 1 py Ryd( 3p) 0.00158 0.77566 9 N 1 pz Val( 2p) 1.83295 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41119 12 N 1 dxz Ryd( 3d) 0.00163 2.29447 13 N 1 dyz Ryd( 3d) 0.00163 2.29447 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41119 15 N 1 dz2 Ryd( 3d) 0.00194 2.07970 16 H 2 S Val( 1S) 0.62251 0.13601 17 H 2 S Ryd( 2S) 0.00093 0.57861 18 H 2 px Ryd( 2p) 0.00034 2.31983 19 H 2 py Ryd( 2p) 0.00053 2.93343 20 H 2 pz Ryd( 2p) 0.00066 2.40567 21 H 3 S Val( 1S) 0.62251 0.13601 22 H 3 S Ryd( 2S) 0.00093 0.57861 23 H 3 px Ryd( 2p) 0.00048 2.78003 24 H 3 py Ryd( 2p) 0.00039 2.47323 25 H 3 pz Ryd( 2p) 0.00066 2.40567 26 H 4 S Val( 1S) 0.62251 0.13601 27 H 4 S Ryd( 2S) 0.00093 0.57861 28 H 4 px Ryd( 2p) 0.00048 2.78003 29 H 4 py Ryd( 2p) 0.00039 2.47323 30 H 4 pz Ryd( 2p) 0.00066 2.40567 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12510 1.99982 6.11099 0.01429 8.12510 H 2 0.37503 0.00000 0.62251 0.00246 0.62497 H 3 0.37503 0.00000 0.62251 0.00246 0.62497 H 4 0.37503 0.00000 0.62251 0.00246 0.62497 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02167 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97833 ( 99.7833% of 10) Natural Rydberg Basis 0.02167 ( 0.2167% 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 9.99428 0.00572 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 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 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( 24.86%)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 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 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( 24.86%)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 -0.2910 0.0052 0.0075 0.0243 0.0140 0.0044 0.0014 ( 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( 24.86%)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 -0.2910 0.0052 -0.0075 -0.0243 0.0140 0.0044 0.0014 ( 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( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0000 0.0017 -0.5217 17. (0.00045) RY*( 2) H 2 s( 26.58%)p 2.76( 73.42%) -0.0017 0.5156 0.0000 0.1502 0.8436 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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0015 -0.0008 -0.5217 21. (0.00045) RY*( 2) H 3 s( 26.58%)p 2.76( 73.42%) -0.0017 0.5156 -0.1300 -0.0751 0.8436 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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0015 -0.0008 -0.5217 25. (0.00045) RY*( 2) H 4 s( 26.58%)p 2.76( 73.42%) -0.0017 0.5156 0.1300 -0.0751 0.8436 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( 24.86%)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( 24.86%)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( 24.86%)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 3 113.0 210.0 108.7 210.0 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 -0.60420 2. BD ( 1) N 1 - H 3 1.99909 -0.60420 3. BD ( 1) N 1 - H 4 1.99909 -0.60420 4. CR ( 1) N 1 1.99982 -14.16764 5. LP ( 1) N 1 1.99721 -0.31758 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20813 7. RY*( 2) N 1 0.00000 3.73000 8. RY*( 3) N 1 0.00000 0.77339 9. RY*( 4) N 1 0.00000 0.77339 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40916 12. RY*( 7) N 1 0.00000 2.29081 13. RY*( 8) N 1 0.00000 2.29058 14. RY*( 9) N 1 0.00000 2.40939 15. RY*( 10) N 1 0.00000 2.08112 16. RY*( 1) H 2 0.00112 1.11308 17. RY*( 2) H 2 0.00045 1.84870 18. RY*( 3) H 2 0.00034 2.31983 19. RY*( 4) H 2 0.00000 2.94730 20. RY*( 1) H 3 0.00112 1.11308 21. RY*( 2) H 3 0.00045 1.84870 22. RY*( 3) H 3 0.00034 2.31983 23. RY*( 4) H 3 0.00000 2.94730 24. RY*( 1) H 4 0.00112 1.11308 25. RY*( 2) H 4 0.00045 1.84870 26. RY*( 3) H 4 0.00034 2.31983 27. RY*( 4) H 4 0.00000 2.94730 28. BD*( 1) N 1 - H 2 0.00000 0.48629 29. BD*( 1) N 1 - H 3 0.00000 0.48629 30. BD*( 1) N 1 - H 4 0.00000 0.48629 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- 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 --- -29.6300 -29.6158 -12.8157 -0.0034 0.0088 0.0562 Low frequencies --- 1089.6456 1694.1055 1694.1059 Diagonal vibrational polarizability: 0.1276630 0.1276641 3.2981423 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 -- 1089.6456 1694.1055 1694.1059 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8255 1.7999 1.7999 IR Inten -- 145.4097 13.5546 13.5547 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 -- 3461.7623 3590.2129 3590.2130 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2530 8.2652 8.2652 IR Inten -- 1.0591 0.2706 0.2707 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 -- 6.14363 6.14363 9.48144 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09814 14.09814 9.13509 Rotational constants (GHZ): 293.75803 293.75803 190.34456 Zero-point vibrational energy 90438.0 (Joules/Mol) 21.61519 (Kcal/Mol) Vibrational temperatures: 1567.75 2437.44 2437.44 4980.70 5165.51 (Kelvin) 5165.51 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= -56.523323 Sum of electronic and thermal Energies= -56.520460 Sum of electronic and thermal Enthalpies= -56.519516 Sum of electronic and thermal Free Energies= -56.541361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.412 6.325 45.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.462 Vibrational 21.634 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.283935D-07 -7.546782 -17.377107 Total V=0 0.198264D+09 8.297243 19.105109 Vib (Bot) 0.144041D-15 -15.841514 -36.476435 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 0.713818D+02 1.853588 4.268043 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000029537 2 1 0.000000000 0.000050403 0.000009846 3 1 0.000043650 -0.000025201 0.000009846 4 1 -0.000043650 -0.000025201 0.000009846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050403 RMS 0.000027056 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 0.63160 Y1 0.00000 0.63160 Z1 0.00000 0.00000 0.22826 X2 -0.06037 0.00000 0.00000 0.05983 Y2 0.00000 -0.36070 -0.11900 0.00000 0.39666 Z2 0.00000 -0.17865 -0.07609 0.00000 0.14168 X3 -0.28562 0.13005 -0.10305 0.00027 -0.00278 Y3 0.13005 -0.13545 0.05950 0.03439 -0.01798 Z3 -0.15471 0.08932 -0.07609 0.01480 -0.01134 X4 -0.28562 -0.13005 0.10305 0.00027 0.00278 Y4 -0.13005 -0.13545 0.05950 -0.03439 -0.01798 Z4 0.15471 0.08932 -0.07609 -0.01480 -0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07586 X3 -0.00242 0.31245 Y3 0.01848 -0.14585 0.14404 Z3 0.00011 0.12270 -0.07084 0.07586 X4 0.00242 -0.02711 -0.01859 0.01722 0.31245 Y4 0.01848 0.01859 0.00939 -0.00714 0.14585 Z4 0.00011 -0.01722 -0.00714 0.00011 -0.12270 Y4 Z4 Y4 0.14404 Z4 -0.07084 0.07586 ITU= 0 Eigenvalues --- 0.09785 0.13744 0.13744 0.55450 0.86397 Eigenvalues --- 0.86397 Angle between quadratic step and forces= 42.52 degrees. ClnCor: largest displacement from symmetrization is 1.81D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.48D-16 for atom 3. TrRot= 0.000000 0.000000 0.000025 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 -0.22534 -0.00003 0.00000 0.00006 0.00009 -0.22525 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77086 0.00005 0.00000 0.00016 0.00016 1.77102 Z2 0.52579 0.00001 0.00000 -0.00005 -0.00003 0.52576 X3 1.53361 0.00004 0.00000 0.00014 0.00014 1.53374 Y3 -0.88543 -0.00003 0.00000 -0.00008 -0.00008 -0.88551 Z3 0.52579 0.00001 0.00000 -0.00005 -0.00003 0.52576 X4 -1.53361 -0.00004 0.00000 -0.00014 -0.00014 -1.53374 Y4 -0.88543 -0.00003 0.00000 -0.00008 -0.00008 -0.88551 Z4 0.52579 0.00001 0.00000 -0.00005 -0.00003 0.52576 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.012644D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L5-028|Freq|RB3LYP|6-31G(d,p)|H3N1|BG1417|0 7-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||bh3 opt||0,1|N,0.,0.,-0.11924379|H,-0.0000000005,0.93709832,0.278235 5|H,0.8115509512,-0.4685491596,0.2782355|H,-0.8115509507,-0.4685491604 ,0.2782355||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577686|RMSD=7. 607e-010|RMSF=2.706e-005|ZeroPoint=0.034446|Thermal=0.0373089|Dipole=0 .,0.,0.7265348|DipoleDeriv=-0.3088953,0.,0.,0.,-0.3089013,0.0000042,0. ,-0.0000011,-0.555421,0.1613406,0.,0.,0.,0.0445927,-0.0937858,0.,-0.18 6161,0.1851365,0.0737785,0.0505521,-0.0812208,0.0505528,0.132154,0.046 8919,-0.1612208,0.0930808,0.1851394,0.0737785,-0.0505521,0.0812208,-0. 0505528,0.132154,0.0468919,0.1612208,0.0930808,0.1851394|Polar=9.82540 36,0.,9.8253549,0.,-0.000025,6.0677951|PG=C03V [C3(N1),3SGV(H1)]|NImag =0||0.63159947,0.,0.63159922,0.,0.00000180,0.22825567,-0.06036786,0.,0 .,0.05982984,0.,-0.36069792,-0.11899613,0.,0.39666090,0.,-0.17864594,- 0.07608570,0.,0.14167805,0.07586225,-0.28561560,0.13004664,-0.10305310 ,0.00026920,-0.00277950,-0.00242437,0.31245314,0.13004687,-0.13545051, 0.05949761,0.03439097,-0.01798169,0.01848374,-0.14585213,0.14403761,-0 .15471146,0.08932252,-0.07608534,0.01479520,-0.01134144,0.00011173,0.1 2269679,-0.07083902,0.07586225,-0.28561560,-0.13004664,0.10305310,0.00 026920,0.00277950,0.00242437,-0.02710713,-0.01858523,0.01721957,0.3124 5314,-0.13004687,-0.13545051,0.05949761,-0.03439097,-0.01798169,0.0184 8374,0.01858523,0.00939465,-0.00714230,0.14585213,0.14403761,0.1547114 6,0.08932252,-0.07608534,-0.01479520,-0.01134144,0.00011173,-0.0172195 7,-0.00714230,0.00011173,-0.12269679,-0.07083902,0.07586225||0.,0.,0.0 0002954,0.,-0.00005040,-0.00000985,-0.00004365,0.00002520,-0.00000985, 0.00004365,0.00002520,-0.00000985|||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 19:32:21 2019.