Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7164. 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 12-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xx516\Desktop\3rd yr lab\xx_nh3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g scrf=check guess=tcheck pop=(nbo,full) geom=connec tivity ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 H 0. 0.93718 -0.27821 H -0.81162 -0.46859 -0.27821 H 0.81162 -0.46859 -0.27821 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 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 -0.811624 -0.468592 -0.278212 4 1 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017976 1.623249 0.000000 4 H 1.017976 1.623249 1.623248 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 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 -0.811624 -0.468592 -0.278212 4 1 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7282495 293.7282495 190.3101279 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 11.8944812985 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= 4.01D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\3rd yr lab\xx_nh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (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. SCF Done: E(RB3LYP) = -56.5282775890 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0053 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=865838. 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= 4.53D+00 1.34D+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= 2.84D-01 2.58D-01. 9 vectors produced by pass 2 Test12= 5.56D-16 1.11D-08 XBig12= 1.42D-03 1.86D-02. 9 vectors produced by pass 3 Test12= 5.56D-16 1.11D-08 XBig12= 2.02D-07 2.16D-04. 6 vectors produced by pass 4 Test12= 5.56D-16 1.11D-08 XBig12= 1.39D-11 1.84D-06. 2 vectors produced by pass 5 Test12= 5.56D-16 1.11D-08 XBig12= 3.21D-15 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 44 with 9 vectors. Isotropic polarizability for W= 0.000000 7.75 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30322 -0.85967 -0.45747 -0.45747 -0.24046 Alpha virt. eigenvalues -- 0.07279 0.16528 0.16528 0.71061 0.71061 Alpha virt. eigenvalues -- 0.72813 0.92681 0.92681 0.94279 1.27977 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30322 -0.85967 -0.45747 -0.45747 -0.24046 1 1 N 1S 0.99518 -0.19826 0.00000 0.00000 -0.07719 2 2S 0.03091 0.41410 0.00000 0.00000 0.17729 3 2PX 0.00000 0.00000 0.48146 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.48146 0.00000 5 2PZ -0.00249 -0.13745 0.00000 0.00000 0.54911 6 3S -0.01855 0.43047 0.00000 0.00000 0.29214 7 3PX 0.00000 0.00000 0.22266 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22266 0.00000 9 3PZ 0.00324 -0.07094 0.00000 0.00000 0.48009 10 2 H 1S -0.00025 0.14221 0.00000 0.30033 -0.05409 11 2S 0.00390 0.00829 0.00000 0.20817 -0.04874 12 3 H 1S -0.00025 0.14221 -0.26009 -0.15017 -0.05409 13 2S 0.00390 0.00829 -0.18028 -0.10409 -0.04874 14 4 H 1S -0.00025 0.14221 0.26009 -0.15017 -0.05409 15 2S 0.00390 0.00829 0.18028 -0.10409 -0.04874 6 7 8 9 10 V V V V V Eigenvalues -- 0.07279 0.16528 0.16528 0.71061 0.71061 1 1 N 1S -0.11742 0.00000 0.00000 0.00000 0.00000 2 2S 0.17185 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.42399 0.00000 -0.42957 0.00000 4 2PY 0.00000 0.00000 -0.42399 0.00000 -0.42957 5 2PZ -0.20721 0.00000 0.00000 0.00000 0.00000 6 3S 1.69071 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.00000 1.00291 0.00000 1.34795 0.00000 8 3PY -0.00001 0.00000 -1.00291 0.00000 1.34795 9 3PZ -0.44533 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06221 0.00000 0.10219 0.00000 -0.83344 11 2S -0.89361 0.00000 1.63041 0.00000 -0.01646 12 3 H 1S -0.06221 0.08849 -0.05109 0.72178 0.41672 13 2S -0.89363 1.41197 -0.81520 0.01425 0.00823 14 4 H 1S -0.06221 -0.08849 -0.05109 -0.72178 0.41672 15 2S -0.89363 -1.41197 -0.81520 -0.01425 0.00823 11 12 13 14 15 V V V V V Eigenvalues -- 0.72813 0.92681 0.92681 0.94279 1.27977 1 1 N 1S 0.03066 0.00000 0.00000 0.09570 -0.00911 2 2S -0.07645 -0.00002 0.00000 -0.75628 -1.79684 3 2PX 0.00000 0.00000 -0.96011 0.00000 0.00000 4 2PY 0.00000 0.96011 0.00000 -0.00002 0.00000 5 2PZ -0.99916 0.00001 0.00000 0.18909 0.06567 6 3S -0.40867 0.00002 0.00000 0.75933 3.67387 7 3PX 0.00000 0.00000 1.24559 0.00000 0.00000 8 3PY 0.00000 -1.24558 0.00000 0.00003 0.00000 9 3PZ 1.17311 0.00000 0.00000 0.12975 -0.80567 10 2 H 1S 0.02533 -0.70556 0.00000 0.74622 -0.47958 11 2S 0.23045 1.47918 0.00000 -0.53123 -0.69560 12 3 H 1S 0.02533 0.35281 -0.61105 0.74620 -0.47958 13 2S 0.23045 -0.73961 1.28101 -0.53118 -0.69560 14 4 H 1S 0.02533 0.35281 0.61105 0.74620 -0.47958 15 2S 0.23045 -0.73961 -1.28101 -0.53118 -0.69560 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.07131 2 2S -0.13004 0.40773 3 2PX 0.00000 0.00000 0.46361 4 2PY 0.00000 0.00000 0.00000 0.46361 5 2PZ -0.03521 0.08072 0.00000 0.00000 0.64084 6 3S -0.25271 0.45896 0.00000 0.00000 0.20259 7 3PX 0.00000 0.00000 0.21441 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21441 0.00000 9 3PZ -0.03953 0.11168 0.00000 0.00000 0.54672 10 2 H 1S -0.04853 0.09858 0.00000 0.28920 -0.09850 11 2S 0.01199 -0.01018 0.00000 0.20046 -0.05582 12 3 H 1S -0.04853 0.09858 -0.25045 -0.14460 -0.09850 13 2S 0.01199 -0.01018 -0.17360 -0.10023 -0.05582 14 4 H 1S -0.04853 0.09858 0.25045 -0.14460 -0.09850 15 2S 0.01199 -0.01018 0.17360 -0.10023 -0.05582 6 7 8 9 10 6 3S 0.54199 7 3PX 0.00000 0.09916 8 3PY 0.00000 0.00000 0.09916 9 3PZ 0.21931 0.00000 0.00000 0.47105 10 2 H 1S 0.09084 0.00000 0.13375 -0.07212 0.22670 11 2S -0.02149 0.00000 0.09271 -0.04795 0.13267 12 3 H 1S 0.09084 -0.11583 -0.06687 -0.07212 -0.04390 13 2S -0.02149 -0.08029 -0.04635 -0.04795 -0.05489 14 4 H 1S 0.09084 0.11583 -0.06687 -0.07212 -0.04390 15 2S -0.02149 0.08029 -0.04635 -0.04795 -0.05489 11 12 13 14 15 11 2S 0.09159 12 3 H 1S -0.05489 0.22670 13 2S -0.03842 0.13267 0.09159 14 4 H 1S -0.05489 -0.04390 -0.05489 0.22670 15 2S -0.03842 -0.05489 -0.03842 0.13267 0.09159 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07131 2 2S -0.02890 0.40773 3 2PX 0.00000 0.00000 0.46361 4 2PY 0.00000 0.00000 0.00000 0.46361 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64084 6 3S -0.04343 0.35592 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11134 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11134 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28391 10 2 H 1S -0.00165 0.02545 0.00000 0.08635 0.01247 11 2S 0.00095 -0.00430 0.00000 0.03596 0.00425 12 3 H 1S -0.00165 0.02545 0.06476 0.02159 0.01247 13 2S 0.00095 -0.00430 0.02697 0.00899 0.00425 14 4 H 1S -0.00165 0.02545 0.06476 0.02159 0.01247 15 2S 0.00095 -0.00430 0.02697 0.00899 0.00425 6 7 8 9 10 6 3S 0.54199 7 3PX 0.00000 0.09916 8 3PY 0.00000 0.00000 0.09916 9 3PZ 0.00000 0.00000 0.00000 0.47105 10 2 H 1S 0.03684 0.00000 0.06814 0.01558 0.22670 11 2S -0.01510 0.00000 0.04590 0.01007 0.08734 12 3 H 1S 0.03684 0.05110 0.01703 0.01558 -0.00152 13 2S -0.01510 0.03442 0.01147 0.01007 -0.01051 14 4 H 1S 0.03684 0.05110 0.01703 0.01558 -0.00152 15 2S -0.01510 0.03442 0.01147 0.01007 -0.01051 11 12 13 14 15 11 2S 0.09159 12 3 H 1S -0.01051 0.22670 13 2S -0.01799 0.08734 0.09159 14 4 H 1S -0.01051 -0.00152 -0.01051 0.22670 15 2S -0.01799 -0.01051 -0.01799 0.08734 0.09159 Gross orbital populations: 1 1 1 N 1S 1.99688 2 2S 0.79822 3 2PX 0.75842 4 2PY 0.75842 5 2PZ 0.97490 6 3S 0.91971 7 3PX 0.38155 8 3PY 0.38155 9 3PZ 0.83190 10 2 H 1S 0.53317 11 2S 0.19965 12 3 H 1S 0.53317 13 2S 0.19965 14 4 H 1S 0.53317 15 2S 0.19965 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.838833 0.320904 0.320904 0.320904 2 H 0.320904 0.492960 -0.040522 -0.040522 3 H 0.320904 -0.040522 0.492960 -0.040522 4 H 0.320904 -0.040522 -0.040522 0.492960 Mulliken charges: 1 1 N -0.801544 2 H 0.267181 3 H 0.267181 4 H 0.267181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.417006 2 H 0.139001 3 H 0.139002 4 H 0.139002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.4234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2911 Tot= 2.2911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1805 YY= -6.1805 ZZ= -8.9299 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9164 YY= 0.9164 ZZ= -1.8329 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6835 ZZZ= -1.9520 XYY= 0.0000 XXY= -0.6835 XXZ= -0.8943 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8943 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6958 YYYY= -9.6958 ZZZZ= -9.9349 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2733 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2319 XXZZ= -3.2842 YYZZ= -3.2842 XXYZ= 0.2733 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189448129848D+01 E-N=-1.557646561204D+02 KE= 5.623118795367D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.303219 22.053878 2 O -0.859667 1.810434 3 O -0.457469 1.311972 4 O -0.457469 1.311973 5 O -0.240464 1.627338 6 V 0.072791 0.991367 7 V 0.165284 1.071447 8 V 0.165284 1.071447 9 V 0.710610 1.687504 10 V 0.710611 1.687504 11 V 0.728127 2.809468 12 V 0.926813 3.291621 13 V 0.926813 3.291622 14 V 0.942795 3.052571 15 V 1.279775 2.690405 Total kinetic energy from orbitals= 5.623118795367D+01 Exact polarizability: 9.204 0.000 9.204 0.000 0.000 4.853 Approx polarizability: 10.535 0.000 10.535 0.000 0.000 5.398 ******************************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: Title Card Required 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 -14.16649 2 N 1 S Val( 2S) 1.53417 -0.57671 3 N 1 S Ryd( 3S) 0.00035 1.24541 4 N 1 px Val( 2p) 1.36357 -0.16655 5 N 1 px Ryd( 3p) 0.00166 0.77553 6 N 1 py Val( 2p) 1.36357 -0.16655 7 N 1 py Ryd( 3p) 0.00166 0.77553 8 N 1 pz Val( 2p) 1.84317 -0.21763 9 N 1 pz Ryd( 3p) 0.00543 0.73181 10 H 2 S Val( 1S) 0.62744 0.12791 11 H 2 S Ryd( 2S) 0.00148 0.56418 12 H 3 S Val( 1S) 0.62744 0.12791 13 H 3 S Ryd( 2S) 0.00148 0.56418 14 H 4 S Val( 1S) 0.62744 0.12791 15 H 4 S Ryd( 2S) 0.00148 0.56418 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.11325 1.99968 6.10447 0.00910 8.11325 H 2 0.37108 0.00000 0.62744 0.00148 0.62892 H 3 0.37108 0.00000 0.62744 0.00148 0.62892 H 4 0.37108 0.00000 0.62744 0.00148 0.62892 ======================================================================= * Total * 0.00000 1.99968 7.98678 0.01354 10.00000 Natural Population -------------------------------------------------------- Core 1.99968 ( 99.9839% of 2) Valence 7.98678 ( 99.8348% of 8) Natural Minimal Basis 9.98646 ( 99.8646% of 10) Natural Rydberg Basis 0.01354 ( 0.1354% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.57)3p( 0.01) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) 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 9.99541 0.00459 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99968 ( 99.984% of 2) Valence Lewis 7.99573 ( 99.947% of 8) ================== ============================ Total Lewis 9.99541 ( 99.954% of 10) ----------------------------------------------------- Valence non-Lewis 0.00015 ( 0.002% of 10) Rydberg non-Lewis 0.00444 ( 0.044% of 10) ================== ============================ Total non-Lewis 0.00459 ( 0.046% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99883) BD ( 1) N 1 - H 2 ( 68.61%) 0.8283* N 1 s( 25.15%)p 2.98( 74.85%) 0.0001 0.5014 0.0052 0.0000 0.0000 0.8160 0.0285 -0.2861 0.0048 ( 31.39%) 0.5603* H 2 s(100.00%) 1.0000 -0.0006 2. (1.99883) BD ( 1) N 1 - H 3 ( 68.61%) 0.8283* N 1 s( 25.15%)p 2.98( 74.85%) 0.0001 0.5014 0.0052 -0.7067 -0.0247 -0.4080 -0.0143 -0.2861 0.0048 ( 31.39%) 0.5603* H 3 s(100.00%) 1.0000 -0.0006 3. (1.99883) BD ( 1) N 1 - H 4 ( 68.61%) 0.8283* N 1 s( 25.15%)p 2.98( 74.85%) 0.0001 0.5014 0.0052 0.7067 0.0247 -0.4080 -0.0143 -0.2861 0.0048 ( 31.39%) 0.5603* H 4 s(100.00%) 1.0000 -0.0006 4. (1.99968) CR ( 1) N 1 s(100.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99925) LP ( 1) N 1 s( 24.55%)p 3.07( 75.45%) 0.0001 0.4953 -0.0109 0.0000 0.0000 0.0000 0.0000 0.8671 -0.0516 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%) 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( 0.03%)p99.99( 99.97%) 10. (0.00148) RY*( 1) H 2 s(100.00%) 0.0006 1.0000 11. (0.00148) RY*( 1) H 3 s(100.00%) 0.0006 1.0000 12. (0.00148) RY*( 1) H 4 s(100.00%) 0.0006 1.0000 13. (0.00005) BD*( 1) N 1 - H 2 ( 31.39%) 0.5603* N 1 s( 25.15%)p 2.98( 74.85%) ( 68.61%) -0.8283* H 2 s(100.00%) 14. (0.00005) BD*( 1) N 1 - H 3 ( 31.39%) 0.5603* N 1 s( 25.15%)p 2.98( 74.85%) ( 68.61%) -0.8283* H 3 s(100.00%) 15. (0.00005) BD*( 1) N 1 - H 4 ( 31.39%) 0.5603* N 1 s( 25.15%)p 2.98( 74.85%) ( 68.61%) -0.8283* 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 2 113.0 90.0 108.4 90.0 4.6 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.4 210.0 4.6 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.4 330.0 4.6 -- -- -- 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 0.52 14.73 0.078 4. CR ( 1) N 1 / 11. RY*( 1) H 3 0.52 14.73 0.078 4. CR ( 1) N 1 / 12. RY*( 1) H 4 0.52 14.73 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99883 -0.61728 2. BD ( 1) N 1 - H 3 1.99883 -0.61728 3. BD ( 1) N 1 - H 4 1.99883 -0.61728 4. CR ( 1) N 1 1.99968 -14.16583 10(v),11(v),12(v) 5. LP ( 1) N 1 1.99925 -0.29689 6. RY*( 1) N 1 0.00000 1.24471 7. RY*( 2) N 1 0.00000 0.77339 8. RY*( 3) N 1 0.00000 0.77339 9. RY*( 4) N 1 0.00000 0.73447 10. RY*( 1) H 2 0.00148 0.56381 11. RY*( 1) H 3 0.00148 0.56381 12. RY*( 1) H 4 0.00148 0.56381 13. BD*( 1) N 1 - H 2 0.00005 0.46927 14. BD*( 1) N 1 - H 3 0.00005 0.46927 15. BD*( 1) N 1 - H 4 0.00005 0.46927 ------------------------------- Total Lewis 9.99541 ( 99.9541%) Valence non-Lewis 0.00015 ( 0.0015%) Rydberg non-Lewis 0.00444 ( 0.0444%) ------------------------------- 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 --- -337.0778 -179.7064 -179.7059 -0.0054 -0.0015 0.0170 Low frequencies --- 1072.4166 1741.0189 1741.0189 Diagonal vibrational polarizability: 0.1353462 0.1353445 4.2615767 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 -- 1072.4166 1739.9744 1739.9744 Red. masses -- 1.1863 1.0674 1.0674 Frc consts -- 0.8038 1.9039 1.9039 IR Inten -- 181.3817 14.3615 14.3614 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.18 -0.54 0.76 0.00 0.00 0.00 0.13 0.27 3 1 0.16 0.09 -0.54 0.09 -0.39 0.23 0.39 -0.54 -0.13 4 1 -0.16 0.09 -0.54 0.09 0.39 -0.23 -0.39 -0.54 -0.13 4 5 6 A E E Frequencies -- 3467.3295 3603.6122 3603.6125 Red. masses -- 1.0225 1.0853 1.0853 Frc consts -- 7.2427 8.3039 8.3039 IR Inten -- 7.7473 3.7096 3.7100 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.56 0.16 0.00 -0.75 0.30 0.04 0.00 0.00 3 1 0.48 0.28 0.16 -0.34 -0.16 -0.15 -0.56 -0.34 -0.26 4 1 -0.48 0.28 0.16 0.34 -0.16 -0.15 -0.56 0.34 0.26 ------------------- - 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 -- 6.14425 6.14425 9.48316 X 0.81373 0.58124 0.00000 Y -0.58124 0.81373 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09672 14.09672 9.13343 Rotational constants (GHZ): 293.72825 293.72825 190.31013 Zero-point vibrational energy 91077.2 (Joules/Mol) 21.76797 (Kcal/Mol) Vibrational temperatures: 1542.97 2503.43 2503.43 4988.71 5184.79 (Kelvin) 5184.79 Zero-point correction= 0.034689 (Hartree/Particle) Thermal correction to Energy= 0.037553 Thermal correction to Enthalpy= 0.038498 Thermal correction to Gibbs Free Energy= 0.016650 Sum of electronic and zero-point Energies= -56.493588 Sum of electronic and thermal Energies= -56.490724 Sum of electronic and thermal Enthalpies= -56.489780 Sum of electronic and thermal Free Energies= -56.511627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.565 6.329 45.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.788 0.368 0.078 Q Log10(Q) Ln(Q) Total Bot 0.219512D-07 -7.658542 -17.634444 Total V=0 0.198370D+09 8.297475 19.105643 Vib (Bot) 0.111338D-15 -15.953358 -36.733964 Vib (V=0) 0.100614D+01 0.002659 0.006123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713955D+02 1.853671 4.268235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000106 -0.018835151 2 1 0.000000373 0.007715937 0.006278408 3 1 -0.006682438 -0.003857698 0.006278372 4 1 0.006682065 -0.003858345 0.006278372 ------------------------------------------------------------------- Cartesian Forces: Max 0.018835151 RMS 0.007369003 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 0.63781 Y1 0.00000 0.63781 Z1 0.00000 0.00000 0.19730 X2 -0.06246 -0.00001 0.00000 0.06335 Y2 -0.00001 -0.36275 0.10602 0.00000 0.40579 Z2 0.00001 0.17327 -0.06577 0.00000 -0.13555 X3 -0.28768 -0.13003 -0.09182 -0.00044 0.00282 Y3 -0.13003 -0.13753 -0.05301 -0.03933 -0.02152 Z3 -0.15006 -0.08663 -0.06577 0.01326 0.01476 X4 -0.28767 0.13003 0.09182 -0.00044 -0.00282 Y4 0.13003 -0.13754 -0.05301 0.03933 -0.02152 Z4 0.15006 -0.08664 -0.06577 -0.01325 0.01477 Z2 X3 Y3 Z3 X4 Z2 0.06801 X3 -0.00616 0.32019 Y3 -0.01886 0.14828 0.14895 Z3 -0.00112 0.11739 0.06777 0.06801 X4 0.00616 -0.03206 0.02108 0.01942 0.32018 Y4 -0.01886 -0.02108 0.01010 0.00409 -0.14829 Z4 -0.00112 -0.01941 0.00410 -0.00112 -0.11739 Y4 Z4 Y4 0.14896 Z4 0.06778 0.06801 ITU= 0 Eigenvalues --- 0.09889 0.14761 0.14761 0.53316 0.86508 Eigenvalues --- 0.86509 Angle between quadratic step and forces= 22.83 degrees. ClnCor: largest displacement from symmetrization is 2.79D-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 -0.045866 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 0.22532 -0.01884 0.00000 -0.11148 -0.15734 0.06797 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77102 0.00772 0.00000 0.07092 0.07092 1.84194 Z2 -0.52574 0.00628 0.00000 0.09831 0.05245 -0.47330 X3 -1.53375 -0.00668 0.00000 -0.06142 -0.06142 -1.59517 Y3 -0.88551 -0.00386 0.00000 -0.03546 -0.03546 -0.92097 Z3 -0.52574 0.00628 0.00000 0.09831 0.05245 -0.47330 X4 1.53375 0.00668 0.00000 0.06142 0.06142 1.59517 Y4 -0.88551 -0.00386 0.00000 -0.03546 -0.03546 -0.92097 Z4 -0.52574 0.00628 0.00000 0.09831 0.05245 -0.47330 Item Value Threshold Converged? Maximum Force 0.018835 0.000450 NO RMS Force 0.007369 0.000300 NO Maximum Displacement 0.157345 0.001800 NO RMS Displacement 0.063310 0.001200 NO Predicted change in Energy=-2.796570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G|H3N1|XX516|12-May-201 8|0||# freq rb3lyp/6-31g scrf=check guess=tcheck pop=(nbo,full) geom=c onnectivity||Title Card Required||0,1|N,0.,-0.0000001,0.119234|H,0.,0. 937183,-0.278212|H,-0.8116243726,-0.46859165,-0.278212|H,0.8116243726, -0.46859165,-0.278212||Version=EM64W-G09RevD.01|State=1-A|HF=-56.52827 76|RMSD=3.348e-009|RMSF=7.369e-003|ZeroPoint=0.0346895|Thermal=0.03755 34|Dipole=0.,0.,-0.9013771|DipoleDeriv=-0.3212959,0.,0.,0.,-0.3213022, -0.0000057,0.,0.000003,-0.6084196,0.1834889,-0.0000008,0.0000006,-0.00 00008,0.030711,0.123138,0.0000015,0.2484612,0.2028041,0.0689038,-0.066 1523,-0.1066405,-0.0661546,0.1452957,-0.061567,-0.2151753,-0.1242301,0 .2028059,0.0689052,0.0661531,0.1066399,0.0661554,0.1452943,-0.0615681, 0.2151737,-0.1242327,0.2028059|Polar=9.2035791,0.,9.2035317,0.,0.00004 94,4.8528418|PG=C03 [C3(N1),X(H3)]|NImag=0||0.63781443,0.,0.63781337,0 .,-0.00000215,0.19729576,-0.06245811,-0.00000550,-0.00000028,0.0633464 9,-0.00000550,-0.36275057,0.10601995,0.00000493,0.40579429,0.00000825, 0.17327401,-0.06576600,-0.00000053,-0.13554948,0.06800875,-0.28768256, -0.13002758,-0.09181523,-0.00044344,0.00282320,-0.00616327,0.32018654, -0.13002796,-0.13752653,-0.05300968,-0.03933104,-0.02152258,-0.0188638 6,0.14828180,0.14895411,-0.15006334,-0.08662933,-0.06576539,0.01325575 ,0.01476103,-0.00112138,0.11738957,0.06777430,0.06800869,-0.28767303,0 .13003308,0.09181551,-0.00044444,-0.00282263,0.00615555,-0.03206115,0. 02107655,0.01941822,0.32017801,0.13003346,-0.13753606,-0.05300920,0.03 933162,-0.02152158,-0.01886033,-0.02107770,0.01009513,0.00409438,-0.14 828673,0.14896265,0.15005509,-0.08664362,-0.06576539,-0.01325495,0.014 76948,-0.00112138,-0.01941130,0.00409930,-0.00112139,-0.11738904,0.067 77521,0.06800869||0.,-0.00000011,0.01883515,-0.00000037,-0.00771594,-0 .00627841,0.00668244,0.00385770,-0.00627837,-0.00668206,0.00385834,-0. 00627837|||@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat May 12 12:31:32 2018.