Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5432. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aa516\Desktop\inorganic comp\nh3\bh3_opti.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31g 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=6,11=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; -------- nh3 freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.05985 H 0. 0.98594 -0.13965 H -0.85385 -0.49297 -0.13965 H 0.85385 -0.49297 -0.13965 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 0.059848 2 1 0 0.000000 0.985935 -0.139646 3 1 0 -0.853845 -0.492967 -0.139646 4 1 0 0.853845 -0.492967 -0.139646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005915 0.000000 3 H 1.005915 1.707689 0.000000 4 H 1.005915 1.707689 1.707690 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 0.059848 2 1 0 0.000000 0.985935 -0.139646 3 1 0 -0.853845 -0.492967 -0.139646 4 1 0 0.853845 -0.492967 -0.139646 --------------------------------------------------------------------- Rotational constants (GHZ): 322.2110770 322.2110770 171.9548059 Standard basis: 6-31G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9770106961 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= 15 RedAO= T EigKep= 4.47D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 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) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=886499. 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) = -56.5318861999 A.U. after 10 cycles NFock= 10 Conv=0.97D-09 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 15 NOA= 5 NOB= 5 NVA= 10 NVB= 10 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=865859. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.56D-16 1.11D-08 XBig12= 3.78D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.56D-16 1.11D-08 XBig12= 4.22D-02 9.39D-02. 9 vectors produced by pass 2 Test12= 5.56D-16 1.11D-08 XBig12= 2.05D-04 8.57D-03. 9 vectors produced by pass 3 Test12= 5.56D-16 1.11D-08 XBig12= 2.29D-08 6.26D-05. 7 vectors produced by pass 4 Test12= 5.56D-16 1.11D-08 XBig12= 3.13D-12 8.55D-07. 1 vectors produced by pass 5 Test12= 5.56D-16 1.11D-08 XBig12= 1.26D-15 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 44 with 9 vectors. Isotropic polarizability for W= 0.000000 6.72 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) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.28484 -0.83204 -0.46686 -0.46686 -0.21972 Alpha virt. eigenvalues -- 0.08514 0.17596 0.17596 0.72280 0.74496 Alpha virt. eigenvalues -- 0.74496 0.86585 0.95549 0.95549 1.20512 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.28484 -0.83204 -0.46686 -0.46686 -0.21972 1 1 N 1S 0.99514 -0.20291 0.00000 0.00000 -0.04065 2 2S 0.03078 0.42614 0.00000 0.00000 0.09657 3 2PX 0.00000 0.00000 0.48070 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.48070 0.00000 5 2PZ -0.00138 -0.07660 0.00000 0.00000 0.58688 6 3S -0.01783 0.42535 0.00000 0.00000 0.13632 7 3PX 0.00000 0.00000 0.23037 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23037 0.00000 9 3PZ 0.00156 -0.03742 0.00000 0.00000 0.53144 10 2 H 1S -0.00049 0.14414 0.00000 0.29621 -0.02477 11 2S 0.00374 0.01490 0.00000 0.18093 -0.01669 12 3 H 1S -0.00049 0.14414 -0.25653 -0.14811 -0.02477 13 2S 0.00374 0.01490 -0.15669 -0.09046 -0.01668 14 4 H 1S -0.00049 0.14414 0.25653 -0.14811 -0.02477 15 2S 0.00374 0.01490 0.15669 -0.09046 -0.01668 6 7 8 9 10 V V V V V Eigenvalues -- 0.08514 0.17596 0.17596 0.72280 0.74496 1 1 N 1S -0.12872 0.00000 0.00000 0.02111 0.00000 2 2S 0.20021 0.00000 0.00000 -0.02880 0.00000 3 2PX 0.00000 0.40507 0.00000 0.00000 -0.50320 4 2PY 0.00000 0.00000 -0.40506 0.00002 0.00000 5 2PZ -0.10796 0.00000 0.00000 -0.99555 0.00000 6 3S 1.75317 0.00000 0.00000 -0.26791 0.00000 7 3PX 0.00000 1.08472 0.00000 0.00000 1.63196 8 3PY 0.00000 0.00000 -1.08472 -0.00006 0.00000 9 3PZ -0.22736 0.00000 0.00000 1.08128 0.00000 10 2 H 1S -0.07452 0.00000 0.08684 0.06411 0.00000 11 2S -0.90094 0.00000 1.69853 0.10366 0.00000 12 3 H 1S -0.07452 0.07521 -0.04342 0.06406 0.69309 13 2S -0.90094 1.47097 -0.84926 0.10364 0.27282 14 4 H 1S -0.07452 -0.07521 -0.04342 0.06406 -0.69309 15 2S -0.90094 -1.47097 -0.84926 0.10364 -0.27282 11 12 13 14 15 V V V V V Eigenvalues -- 0.74496 0.86585 0.95549 0.95549 1.20512 1 1 N 1S 0.00000 0.08489 0.00000 0.00000 0.02840 2 2S 0.00000 -0.23420 0.00000 0.00000 -1.89782 3 2PX 0.00000 0.00000 0.00000 -0.94515 0.00000 4 2PY -0.50321 0.00000 0.94515 0.00000 0.00000 5 2PZ -0.00003 0.15164 0.00000 0.00000 0.04475 6 3S -0.00001 -0.10344 0.00000 0.00000 3.54810 7 3PX 0.00000 0.00000 0.00000 1.11619 0.00000 8 3PY 1.63197 0.00000 -1.11619 0.00000 0.00000 9 3PZ 0.00004 0.07135 0.00000 0.00000 -0.31737 10 2 H 1S -0.80031 0.80185 -0.78385 0.00000 -0.15939 11 2S -0.31502 -0.40003 1.42723 0.00000 -0.78234 12 3 H 1S 0.40016 0.80185 0.39193 -0.67883 -0.15939 13 2S 0.15752 -0.40003 -0.71362 1.23602 -0.78234 14 4 H 1S 0.40016 0.80185 0.39193 0.67883 -0.15939 15 2S 0.15752 -0.40003 -0.71362 -1.23602 -0.78234 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06626 2 2S -0.11953 0.38374 3 2PX 0.00000 0.00000 0.46214 4 2PY 0.00000 0.00000 0.00000 0.46214 5 2PZ -0.01937 0.04798 0.00000 0.00000 0.70059 6 3S -0.21918 0.38775 0.00000 0.00000 0.09489 7 3PX 0.00000 0.00000 0.22147 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22147 0.00000 9 3PZ -0.02492 0.07084 0.00000 0.00000 0.62951 10 2 H 1S -0.05746 0.11803 0.00000 0.28477 -0.05115 11 2S 0.00276 0.00971 0.00000 0.17394 -0.02188 12 3 H 1S -0.05746 0.11803 -0.24662 -0.14239 -0.05115 13 2S 0.00276 0.00971 -0.15064 -0.08697 -0.02188 14 4 H 1S -0.05746 0.11803 0.24662 -0.14239 -0.05115 15 2S 0.00276 0.00971 0.15064 -0.08697 -0.02188 6 7 8 9 10 6 3S 0.39966 7 3PX 0.00000 0.10614 8 3PY 0.00000 0.00000 0.10614 9 3PZ 0.11301 0.00000 0.00000 0.56766 10 2 H 1S 0.11589 0.00000 0.13647 -0.03712 0.21826 11 2S 0.00800 0.00000 0.08336 -0.01884 0.11230 12 3 H 1S 0.11589 -0.11819 -0.06824 -0.03712 -0.04496 13 2S 0.00800 -0.07219 -0.04168 -0.01884 -0.04847 14 4 H 1S 0.11589 0.11819 -0.06824 -0.03712 -0.04496 15 2S 0.00800 0.07219 -0.04168 -0.01884 -0.04847 11 12 13 14 15 11 2S 0.06650 12 3 H 1S -0.04847 0.21826 13 2S -0.03171 0.11230 0.06650 14 4 H 1S -0.04847 -0.04496 -0.04847 0.21826 15 2S -0.03171 -0.04847 -0.03171 0.11230 0.06650 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06626 2 2S -0.02656 0.38374 3 2PX 0.00000 0.00000 0.46214 4 2PY 0.00000 0.00000 0.00000 0.46214 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70059 6 3S -0.03767 0.30071 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11501 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11501 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.32690 10 2 H 1S -0.00206 0.03145 0.00000 0.09265 0.00337 11 2S 0.00022 0.00415 0.00000 0.03322 0.00085 12 3 H 1S -0.00206 0.03145 0.06949 0.02316 0.00337 13 2S 0.00022 0.00415 0.02491 0.00830 0.00085 14 4 H 1S -0.00206 0.03145 0.06949 0.02316 0.00337 15 2S 0.00022 0.00415 0.02491 0.00830 0.00085 6 7 8 9 10 6 3S 0.39966 7 3PX 0.00000 0.10614 8 3PY 0.00000 0.00000 0.10614 9 3PZ 0.00000 0.00000 0.00000 0.56766 10 2 H 1S 0.04767 0.00000 0.07420 0.00408 0.21826 11 2S 0.00566 0.00000 0.04376 0.00200 0.07393 12 3 H 1S 0.04767 0.05565 0.01855 0.00408 -0.00111 13 2S 0.00566 0.03282 0.01094 0.00200 -0.00814 14 4 H 1S 0.04767 0.05565 0.01855 0.00408 -0.00111 15 2S 0.00566 0.03282 0.01094 0.00200 -0.00814 11 12 13 14 15 11 2S 0.06650 12 3 H 1S -0.00814 0.21826 13 2S -0.01369 0.07393 0.06650 14 4 H 1S -0.00814 -0.00111 -0.00814 0.21826 15 2S -0.01369 -0.00814 -0.01369 0.07393 0.06650 Gross orbital populations: 1 1 1 N 1S 1.99653 2 2S 0.76468 3 2PX 0.76595 4 2PY 0.76595 5 2PZ 1.04012 6 3S 0.82269 7 3PX 0.39809 8 3PY 0.39809 9 3PZ 0.91282 10 2 H 1S 0.52505 11 2S 0.18664 12 3 H 1S 0.52505 13 2S 0.18664 14 4 H 1S 0.52505 15 2S 0.18664 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841242 0.341226 0.341226 0.341226 2 H 0.341226 0.432618 -0.031076 -0.031076 3 H 0.341226 -0.031076 0.432618 -0.031076 4 H 0.341226 -0.031076 -0.031076 0.432618 Mulliken charges: 1 1 N -0.864921 2 H 0.288307 3 H 0.288307 4 H 0.288307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.670745 2 H 0.223579 3 H 0.223581 4 H 0.223581 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000004 Electronic spatial extent (au): = 25.9841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3372 Tot= 1.3372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6682 YY= -5.6682 ZZ= -9.2045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1788 YY= 1.1788 ZZ= -2.3575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0037 ZZZ= -1.1286 XYY= 0.0000 XXY= -1.0037 XXZ= -0.5802 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5802 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0334 YYYY= -9.0334 ZZZZ= -9.0506 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1875 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0111 XXZZ= -3.2627 YYZZ= -3.2627 XXYZ= 0.1875 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.197701069607D+01 E-N=-1.560082646737D+02 KE= 5.621227514168D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.284841 22.052644 2 O -0.832035 1.832946 3 O -0.466861 1.313966 4 O -0.466861 1.313967 5 O -0.219716 1.592615 6 V 0.085142 1.022160 7 V 0.175955 1.013267 8 V 0.175955 1.013266 9 V 0.722796 2.786007 10 V 0.744962 1.760201 11 V 0.744963 1.760204 12 V 0.865847 2.556304 13 V 0.955489 3.368479 14 V 0.955489 3.368481 15 V 1.205125 2.933986 Total kinetic energy from orbitals= 5.621227514168D+01 Exact polarizability: 8.575 0.000 8.575 0.000 0.000 3.024 Approx polarizability: 9.718 0.000 9.718 0.000 0.000 3.075 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 freq Storage needed: 789 in NPA, 970 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99968 -14.15814 2 N 1 S Val( 2S) 1.43391 -0.53586 3 N 1 S Ryd( 3S) 0.00008 1.18012 4 N 1 px Val( 2p) 1.38356 -0.15969 5 N 1 px Ryd( 3p) 0.00177 0.78960 6 N 1 py Val( 2p) 1.38356 -0.15969 7 N 1 py Ryd( 3p) 0.00177 0.78960 8 N 1 pz Val( 2p) 1.95531 -0.21346 9 N 1 pz Ryd( 3p) 0.00531 0.72078 10 H 2 S Val( 1S) 0.61103 0.16489 11 H 2 S Ryd( 2S) 0.00066 0.53783 12 H 3 S Val( 1S) 0.61103 0.16489 13 H 3 S Ryd( 2S) 0.00066 0.53783 14 H 4 S Val( 1S) 0.61103 0.16489 15 H 4 S Ryd( 2S) 0.00066 0.53783 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.16493 1.99968 6.15633 0.00892 8.16493 H 2 0.38831 0.00000 0.61103 0.00066 0.61169 H 3 0.38831 0.00000 0.61103 0.00066 0.61169 H 4 0.38831 0.00000 0.61103 0.00066 0.61169 ======================================================================= * Total * 0.00000 1.99968 7.98943 0.01090 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9838% of 2) Valence 7.98943 ( 99.8678% of 8) Natural Minimal Basis 9.98910 ( 99.8910% of 10) Natural Rydberg Basis 0.01090 ( 0.1090% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.72)3p( 0.01) H 2 1S( 0.61) H 3 1S( 0.61) H 4 1S( 0.61) 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 9.99799 0.00201 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99831 ( 99.979% of 8) ================== ============================ Total Lewis 9.99799 ( 99.980% of 10) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 10) Rydberg non-Lewis 0.00197 ( 0.020% of 10) ================== ============================ Total non-Lewis 0.00201 ( 0.020% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99946) BD ( 1) N 1 - H 2 ( 69.44%) 0.8333* N 1 s( 31.15%)p 2.21( 68.85%) 0.0001 0.5581 0.0014 0.0000 0.0000 0.8160 0.0292 -0.1478 -0.0008 ( 30.56%) 0.5528* H 2 s(100.00%) 1.0000 -0.0002 2. (1.99946) BD ( 1) N 1 - H 3 ( 69.44%) 0.8333* N 1 s( 31.15%)p 2.21( 68.85%) 0.0001 0.5581 0.0014 -0.7067 -0.0253 -0.4080 -0.0146 -0.1478 -0.0008 ( 30.56%) 0.5528* H 3 s(100.00%) 1.0000 -0.0002 3. (1.99946) BD ( 1) N 1 - H 4 ( 69.44%) 0.8333* N 1 s( 31.15%)p 2.21( 68.85%) 0.0001 0.5581 0.0014 0.7067 0.0253 -0.4080 -0.0146 -0.1478 -0.0008 ( 30.56%) 0.5528* H 4 s(100.00%) 1.0000 -0.0002 4. (1.99968) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99994) LP ( 1) N 1 s( 6.54%)p14.29( 93.46%) 0.0000 0.2557 -0.0062 0.0000 0.0000 0.0000 0.0000 0.9654 -0.0515 6. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.02%)p99.99( 99.98%) 10. (0.00066) RY*( 1) H 2 s(100.00%) 0.0002 1.0000 11. (0.00066) RY*( 1) H 3 s(100.00%) 0.0002 1.0000 12. (0.00066) RY*( 1) H 4 s(100.00%) 0.0002 1.0000 13. (0.00001) BD*( 1) N 1 - H 2 ( 30.56%) 0.5528* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.44%) -0.8333* H 2 s(100.00%) 14. (0.00001) BD*( 1) N 1 - H 3 ( 30.56%) 0.5528* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.44%) -0.8333* H 3 s(100.00%) 15. (0.00001) BD*( 1) N 1 - H 4 ( 30.56%) 0.5528* N 1 s( 31.15%)p 2.21( 68.85%) ( 69.44%) -0.8333* H 4 s(100.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 101.4 90.0 100.0 90.0 1.5 -- -- -- 2. BD ( 1) N 1 - H 3 101.4 210.0 100.0 210.0 1.5 -- -- -- 3. BD ( 1) N 1 - H 4 101.4 330.0 100.0 330.0 1.5 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) N 1 / 10. RY*( 1) H 2 0.70 14.70 0.090 4. CR ( 1) N 1 / 11. RY*( 1) H 3 0.70 14.70 0.090 4. CR ( 1) N 1 / 12. RY*( 1) H 4 0.70 14.70 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99946 -0.62591 2. BD ( 1) N 1 - H 3 1.99946 -0.62591 3. BD ( 1) N 1 - H 4 1.99946 -0.62591 4. CR ( 1) N 1 1.99968 -14.15775 10(v),11(v),12(v) 5. LP ( 1) N 1 1.99994 -0.23219 6. RY*( 1) N 1 0.00000 1.17985 7. RY*( 2) N 1 0.00000 0.78704 8. RY*( 3) N 1 0.00000 0.78704 9. RY*( 4) N 1 0.00000 0.72330 10. RY*( 1) H 2 0.00066 0.53770 11. RY*( 1) H 3 0.00066 0.53770 12. RY*( 1) H 4 0.00066 0.53770 13. BD*( 1) N 1 - H 2 0.00001 0.51293 14. BD*( 1) N 1 - H 3 0.00001 0.51293 15. BD*( 1) N 1 - H 4 0.00001 0.51293 ------------------------------- Total Lewis 9.99799 ( 99.9799%) Valence non-Lewis 0.00004 ( 0.0004%) Rydberg non-Lewis 0.00197 ( 0.0197%) ------------------------------- 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 --- -38.8634 -38.8412 -18.7509 -0.0042 0.0451 0.2082 Low frequencies --- 458.9323 1681.0420 1681.0424 Diagonal vibrational polarizability: 0.4078420 0.4078532 75.9903671 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 -- 458.9313 1681.0420 1681.0423 Red. masses -- 1.2009 1.0862 1.0862 Frc consts -- 0.1490 1.8085 1.8085 IR Inten -- 594.7303 41.4610 41.4600 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.08 0.00 -0.08 0.00 0.00 2 1 0.00 -0.10 -0.56 0.00 0.08 0.15 0.80 0.00 0.00 3 1 0.09 0.05 -0.56 0.38 -0.58 -0.07 0.14 -0.38 0.13 4 1 -0.09 0.05 -0.56 -0.38 -0.58 -0.07 0.14 0.38 -0.13 4 5 6 A E E Frequencies -- 3575.5413 3775.5141 3775.5143 Red. masses -- 1.0119 1.0981 1.0981 Frc consts -- 7.6222 9.2227 9.2227 IR Inten -- 0.0626 6.8954 6.8947 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.57 0.08 0.00 -0.80 0.16 0.03 0.00 0.00 3 1 0.49 0.29 0.08 -0.36 -0.18 -0.08 -0.59 -0.36 -0.14 4 1 -0.49 0.29 0.08 0.36 -0.18 -0.08 -0.59 0.36 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.60111 5.60111 10.49544 X 0.02775 0.99962 0.00000 Y 0.99962 -0.02775 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 15.46367 15.46367 8.25252 Rotational constants (GHZ): 322.21108 322.21108 171.95481 Zero-point vibrational energy 89406.4 (Joules/Mol) 21.36865 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 660.30 2418.64 2418.64 5144.40 5432.12 (Kelvin) 5432.12 Zero-point correction= 0.034053 (Hartree/Particle) Thermal correction to Energy= 0.037147 Thermal correction to Enthalpy= 0.038091 Thermal correction to Gibbs Free Energy= 0.015949 Sum of electronic and zero-point Energies= -56.497833 Sum of electronic and thermal Energies= -56.494740 Sum of electronic and thermal Enthalpies= -56.493795 Sum of electronic and thermal Free Energies= -56.515937 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.310 7.381 46.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.380 Vibrational 21.532 1.420 0.780 Vibration 1 0.817 1.341 0.769 Q Log10(Q) Ln(Q) Total Bot 0.461120D-07 -7.336186 -16.892193 Total V=0 0.212384D+09 8.327121 19.173905 Vib (Bot) 0.243876D-15 -15.612831 -35.949873 Vib (Bot) 1 0.370945D+00 -0.430690 -0.991701 Vib (V=0) 0.112325D+01 0.050476 0.116225 Vib (V=0) 1 0.112258D+01 0.050216 0.115626 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.684699D+02 1.835500 4.226395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000034 -0.000013889 2 1 -0.000000239 -0.000000266 0.000004666 3 1 0.000000369 -0.000000091 0.000004611 4 1 -0.000000130 0.000000323 0.000004611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013889 RMS 0.000004633 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 0.78583 Y1 0.00000 0.78583 Z1 0.00000 0.00000 0.04891 X2 -0.07105 0.00000 0.00001 0.06387 Y2 0.00000 -0.45284 0.06735 0.00000 0.47701 Z2 0.00001 0.10603 -0.01630 -0.00001 -0.08355 X3 -0.35739 -0.16532 -0.05833 0.00359 0.00767 Y3 -0.16532 -0.16650 -0.03366 -0.03481 -0.01208 Z3 -0.09183 -0.05300 -0.01630 0.00830 0.00810 X4 -0.35740 0.16532 0.05832 0.00359 -0.00767 Y4 0.16532 -0.16649 -0.03369 0.03481 -0.01208 Z4 0.09182 -0.05303 -0.01630 -0.00830 0.00810 Z2 X3 Y3 Z3 X4 Z2 0.01970 X3 -0.00287 0.37372 Y3 -0.01124 0.17890 0.16716 Z3 -0.00170 0.07236 0.04176 0.01970 X4 0.00287 -0.01992 0.02124 0.01117 0.37373 Y4 -0.01124 -0.02124 0.01142 0.00314 -0.17889 Z4 -0.00170 -0.01117 0.00314 -0.00170 -0.07235 Y4 Z4 Y4 0.16715 Z4 0.04179 0.01970 ITU= 0 Eigenvalues --- 0.02023 0.14404 0.14404 0.50754 1.01890 Eigenvalues --- 1.01890 Angle between quadratic step and forces= 30.91 degrees. ClnCor: largest displacement from symmetrization is 2.40D-07 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 4. TrRot= 0.000000 0.000000 -0.000148 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 0.11310 -0.00001 0.00000 -0.00036 -0.00051 0.11259 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.86315 0.00000 0.00000 0.00010 0.00010 1.86324 Z2 -0.26389 0.00000 0.00000 0.00032 0.00017 -0.26372 X3 -1.61353 0.00000 0.00000 -0.00008 -0.00008 -1.61362 Y3 -0.93157 0.00000 0.00000 -0.00005 -0.00005 -0.93162 Z3 -0.26389 0.00000 0.00000 0.00032 0.00017 -0.26372 X4 1.61353 0.00000 0.00000 0.00008 0.00008 1.61362 Y4 -0.93157 0.00000 0.00000 -0.00005 -0.00005 -0.93162 Z4 -0.26389 0.00000 0.00000 0.00032 0.00017 -0.26372 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-4.670707D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G|H3N1|AA516|03-May-201 8|0||# freq b3lyp/6-31g pop=(nbo,full) geom=connectivity||nh3 freq||0, 1|N,0.,0.0000001,0.059848|H,0.,0.985935,-0.139646|H,-0.8538446699,-0.4 9296735,-0.139646|H,0.8538446699,-0.49296735,-0.139646||Version=EM64W- G09RevD.01|State=1-A|HF=-56.5318862|RMSD=9.675e-010|RMSF=4.633e-006|Ze roPoint=0.0340531|Thermal=0.0371466|Dipole=0.,0.,-0.5261092|DipoleDeri v=-0.3969087,-0.0000007,0.,0.0000007,-0.3969232,-0.0000131,0.,0.,-1.21 84038,0.186219,-0.0000013,0.0000018,-0.0000018,0.0783932,0.0664017,0.0 000017,0.1347082,0.4061252,0.1053459,-0.0466895,-0.0575024,-0.0466904, 0.1592651,-0.0331961,-0.1166606,-0.0673526,0.4061322,0.1053486,0.04669 15,0.0575007,0.0466915,0.1592624,-0.0331992,0.116659,-0.0673555,0.4061 322|Polar=8.5753227,0.,8.5753707,0.,-0.0000211,3.0242554|PG=C03 [C3(N1 ),X(H3)]|NImag=0||0.78583005,0.,0.78582820,0.,-0.00000149,0.04890887,- 0.07104631,0.00000393,0.00001430,0.06387327,0.00000393,-0.45284047,0.0 6735021,-0.00000422,0.47700908,0.00001336,0.10603026,-0.01630363,-0.00 001372,-0.08355184,0.01969995,-0.35738848,-0.16532342,-0.05833391,0.00 358672,0.00767200,-0.00286509,0.37372143,-0.16532376,-0.16649776,-0.03 366235,-0.03481418,-0.01208450,-0.01123940,0.17889517,0.16716089,-0.09 183063,-0.05300321,-0.01630312,0.00830049,0.00810102,-0.00169817,0.072 36491,0.04176406,0.01969996,-0.35739529,0.16531949,0.05831962,0.003586 21,-0.00767171,0.00286545,-0.01991960,0.02124280,0.01116615,0.37372874 ,0.16531983,-0.16649095,-0.03368711,0.03481447,-0.01208399,-0.01123894 ,-0.02124338,0.01142182,0.00313846,-0.17889094,0.16715357,0.09181727,- 0.05302636,-0.01630312,-0.00830106,0.00810094,-0.00169817,-0.01116593, 0.00313792,-0.00169817,-0.07235119,0.04178783,0.01969996||0.,-0.000000 03,0.00001389,0.00000024,0.00000027,-0.00000467,-0.00000037,0.00000009 ,-0.00000461,0.00000013,-0.00000032,-0.00000461|||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:08:43 2018.