Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4244. 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 30-Apr-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ki514\3rdyearlab\kira_nh3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.12039 H 0. 0.93616 -0.28092 H -0.81073 -0.46808 -0.28092 H 0.81073 -0.46808 -0.28092 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 0.120393 2 1 0 0.000000 0.936155 -0.280917 3 1 0 -0.810734 -0.468078 -0.280917 4 1 0 0.810734 -0.468078 -0.280917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018546 0.000000 3 H 1.018546 1.621468 0.000000 4 H 1.018546 1.621468 1.621468 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 0.120393 2 1 0 0.000000 0.936155 -0.280917 3 1 0 -0.810734 -0.468078 -0.280917 4 1 0 0.810734 -0.468078 -0.280917 --------------------------------------------------------------------- Rotational constants (GHZ): 292.9173256 292.9173256 190.7283198 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8894472859 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=992512. 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) = -56.5577653517 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=969107. 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= 4.74D+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= 3.68D-01 3.05D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.33D-03 2.04D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.41D-06 7.57D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.19D-09 1.30D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.78D-13 2.21D-07. InvSVY: IOpt=1 It= 1 EMax= 2.35D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30608 -0.84498 -0.44991 -0.44991 -0.25390 Alpha virt. eigenvalues -- 0.07958 0.16890 0.16890 0.67804 0.67804 Alpha virt. eigenvalues -- 0.71421 0.87510 0.87510 0.88663 1.13565 Alpha virt. eigenvalues -- 1.41797 1.41797 1.82643 2.09499 2.24449 Alpha virt. eigenvalues -- 2.24449 2.34212 2.34212 2.79738 2.94744 Alpha virt. eigenvalues -- 2.94744 3.19559 3.42954 3.42954 3.90268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30608 -0.84498 -0.44991 -0.44991 -0.25390 1 1 N 1S 0.99274 -0.20016 0.00000 0.00000 -0.07715 2 2S 0.03460 0.41518 0.00000 0.00000 0.16319 3 2PX 0.00000 0.00000 0.47882 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47882 0.00000 5 2PZ -0.00147 -0.10881 0.00000 0.00000 0.55236 6 3S 0.00384 0.41220 0.00000 0.00000 0.35544 7 3PX 0.00000 0.00000 0.23059 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23059 0.00000 9 3PZ 0.00028 -0.04860 0.00000 0.00000 0.45119 10 4XX -0.00794 -0.00790 0.00000 -0.01174 0.00272 11 4YY -0.00794 -0.00790 0.00000 0.01174 0.00272 12 4ZZ -0.00809 -0.01056 0.00000 0.00000 -0.03788 13 4XY 0.00000 0.00000 -0.01356 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03003 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03003 0.00000 16 2 H 1S 0.00011 0.14701 0.00000 0.28229 -0.06635 17 2S -0.00041 0.02019 0.00000 0.21031 -0.07061 18 3PX 0.00000 0.00000 0.01313 0.00000 0.00000 19 3PY 0.00024 -0.01833 0.00000 -0.00703 0.00423 20 3PZ -0.00007 0.00526 0.00000 0.00691 0.01560 21 3 H 1S 0.00011 0.14701 -0.24447 -0.14114 -0.06635 22 2S -0.00041 0.02019 -0.18213 -0.10515 -0.07061 23 3PX -0.00021 0.01587 -0.00199 -0.00873 -0.00366 24 3PY -0.00012 0.00916 -0.00873 0.00809 -0.00212 25 3PZ -0.00007 0.00526 -0.00598 -0.00346 0.01560 26 4 H 1S 0.00011 0.14701 0.24447 -0.14114 -0.06635 27 2S -0.00041 0.02019 0.18213 -0.10515 -0.07061 28 3PX 0.00021 -0.01587 -0.00199 0.00873 0.00366 29 3PY -0.00012 0.00916 0.00873 0.00809 -0.00212 30 3PZ -0.00007 0.00526 0.00598 -0.00346 0.01560 6 7 8 9 10 V V V V V Eigenvalues -- 0.07958 0.16890 0.16890 0.67804 0.67804 1 1 N 1S -0.12753 0.00000 0.00000 0.00000 0.00000 2 2S 0.16683 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41636 0.00000 0.00000 -0.34573 4 2PY 0.00000 0.00000 -0.41636 -0.34573 0.00000 5 2PZ -0.19771 0.00000 0.00000 0.00000 0.00000 6 3S 1.80801 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00026 0.00000 0.00000 1.08277 8 3PY 0.00000 0.00000 -1.00026 1.08277 0.00000 9 3PZ -0.47777 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04058 0.00000 -0.00627 0.11761 0.00000 11 4YY -0.04058 0.00000 0.00627 -0.11761 0.00000 12 4ZZ -0.03119 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00725 0.00000 0.00000 0.13580 14 4XZ 0.00000 -0.01448 0.00000 0.00000 0.08710 15 4YZ 0.00000 0.00000 0.01448 0.08710 0.00000 16 2 H 1S -0.05296 0.00000 0.10370 -0.77182 0.00000 17 2S -0.91708 0.00000 1.62977 0.15637 0.00000 18 3PX 0.00000 0.00802 0.00000 0.00000 0.05362 19 3PY -0.00810 0.00000 0.00013 0.00824 0.00000 20 3PZ 0.00270 0.00000 -0.00542 0.01599 0.00000 21 3 H 1S -0.05296 0.08981 -0.05185 0.38591 0.66842 22 2S -0.91708 1.41142 -0.81488 -0.07818 -0.13542 23 3PX 0.00702 0.00190 0.00353 -0.01965 0.01959 24 3PY 0.00405 -0.00353 -0.00598 0.04228 -0.01965 25 3PZ 0.00270 -0.00469 0.00271 -0.00799 -0.01385 26 4 H 1S -0.05296 -0.08981 -0.05185 0.38591 -0.66842 27 2S -0.91708 -1.41142 -0.81488 -0.07818 0.13542 28 3PX -0.00702 0.00190 -0.00353 0.01965 0.01959 29 3PY 0.00405 0.00353 -0.00598 0.04228 0.01965 30 3PZ 0.00270 0.00469 0.00271 -0.00799 0.01385 11 12 13 14 15 V V V V V Eigenvalues -- 0.71421 0.87510 0.87510 0.88663 1.13565 1 1 N 1S 0.01155 0.00000 0.00000 0.06710 -0.07985 2 2S -0.12897 0.00000 0.00000 -0.69189 -1.49127 3 2PX 0.00000 -0.88787 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88787 0.00000 0.00000 5 2PZ -0.96642 0.00000 0.00000 0.08112 0.16062 6 3S -0.16815 0.00000 0.00000 1.10304 3.93638 7 3PX 0.00000 1.54890 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54890 0.00000 0.00000 9 3PZ 1.13657 0.00000 0.00000 0.04940 -0.75465 10 4XX -0.08207 0.00000 0.14497 0.05491 -0.37897 11 4YY -0.08207 0.00000 -0.14497 0.05491 -0.37897 12 4ZZ -0.04402 0.00000 0.00000 -0.21530 -0.03829 13 4XY 0.00000 -0.16740 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12922 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12922 0.00000 0.00000 16 2 H 1S 0.00275 0.00000 -0.46153 0.64370 -0.30958 17 2S 0.20728 0.00000 1.58417 -0.59209 -0.77404 18 3PX 0.00000 -0.03628 0.00000 0.00000 0.00000 19 3PY -0.05320 0.00000 -0.14717 0.11200 -0.02067 20 3PZ 0.00910 0.00000 0.07746 0.01044 -0.08840 21 3 H 1S 0.00275 -0.39969 0.23076 0.64370 -0.30958 22 2S 0.20728 1.37193 -0.79208 -0.59209 -0.77404 23 3PX 0.04607 0.10131 -0.07943 -0.09699 0.01790 24 3PY 0.02660 0.07943 -0.00958 -0.05600 0.01033 25 3PZ 0.00910 0.06708 -0.03873 0.01044 -0.08840 26 4 H 1S 0.00275 0.39969 0.23076 0.64370 -0.30958 27 2S 0.20728 -1.37193 -0.79208 -0.59209 -0.77404 28 3PX -0.04607 0.10131 0.07943 0.09699 -0.01790 29 3PY 0.02660 -0.07943 -0.00958 -0.05600 0.01033 30 3PZ 0.00910 -0.06708 -0.03873 0.01044 -0.08840 16 17 18 19 20 V V V V V Eigenvalues -- 1.41797 1.41797 1.82643 2.09499 2.24449 1 1 N 1S 0.00000 0.00000 -0.06562 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65459 0.00000 0.00000 3 2PX 0.01956 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01956 0.00000 0.00000 -0.15935 5 2PZ 0.00000 0.00000 0.02065 0.00000 0.00000 6 3S 0.00000 0.00000 1.94186 0.00000 0.00000 7 3PX 0.15501 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15501 0.00000 0.00000 0.68600 9 3PZ 0.00000 0.00000 -0.68974 0.00000 0.00000 10 4XX 0.00000 -0.35968 0.25545 0.00000 -0.38816 11 4YY 0.00000 0.35968 0.25545 0.00000 0.38816 12 4ZZ 0.00000 0.00000 -0.87680 0.00000 0.00000 13 4XY -0.41532 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51558 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51558 0.00000 0.00000 -0.22660 16 2 H 1S 0.00000 -0.07384 -0.47344 0.00000 -0.52051 17 2S 0.00000 -0.02738 -0.28271 0.00000 -0.00142 18 3PX -0.27684 0.00000 0.00000 0.58780 0.00000 19 3PY 0.00000 0.10347 0.00773 0.00000 -0.47527 20 3PZ 0.00000 0.26826 0.22689 0.00000 -0.35507 21 3 H 1S 0.06394 0.03692 -0.47344 0.00000 0.26026 22 2S 0.02371 0.01369 -0.28271 0.00000 0.00071 23 3PX 0.00839 0.16468 -0.00669 -0.29390 -0.05728 24 3PY 0.16468 -0.18176 -0.00386 0.50905 -0.37606 25 3PZ -0.23232 -0.13413 0.22689 0.00000 0.17753 26 4 H 1S -0.06394 0.03692 -0.47344 0.00000 0.26026 27 2S -0.02371 0.01369 -0.28271 0.00000 0.00071 28 3PX 0.00839 -0.16468 0.00669 -0.29390 0.05728 29 3PY -0.16468 -0.18176 -0.00386 -0.50905 -0.37606 30 3PZ 0.23232 -0.13413 0.22689 0.00000 0.17753 21 22 23 24 25 V V V V V Eigenvalues -- 2.24449 2.34212 2.34212 2.79738 2.94744 1 1 N 1S 0.00000 0.00000 0.00000 0.00251 0.00000 2 2S 0.00000 0.00000 0.00000 -0.16144 0.00000 3 2PX -0.15935 0.00000 0.17534 0.00000 0.04041 4 2PY 0.00000 0.17534 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09763 0.00000 6 3S 0.00000 0.00000 0.00000 0.41798 0.00000 7 3PX 0.68600 0.00000 0.06148 0.00000 -0.36862 8 3PY 0.00000 0.06148 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.51270 0.00000 10 4XX 0.00000 0.34874 0.00000 -0.29601 0.00000 11 4YY 0.00000 -0.34874 0.00000 -0.29601 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.77032 0.00000 13 4XY -0.44821 0.00000 0.40269 0.00000 -0.76104 14 4XZ -0.22660 0.00000 0.58793 0.00000 0.56357 15 4YZ 0.00000 0.58793 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.34276 0.00000 -0.07630 0.00000 17 2S 0.00000 -0.27294 0.00000 -0.12587 0.00000 18 3PX -0.34300 0.00000 -0.30572 0.00000 0.79211 19 3PY 0.00000 0.03681 0.00000 0.30768 0.00000 20 3PZ 0.00000 -0.58674 0.00000 0.56311 0.00000 21 3 H 1S 0.45078 -0.17138 -0.29684 -0.07630 -0.00627 22 2S 0.00123 0.13647 0.23638 -0.12587 -0.12964 23 3PX -0.44220 0.14832 -0.04882 -0.26646 0.12619 24 3PY -0.05728 -0.22009 0.14832 -0.15384 -0.38448 25 3PZ 0.30750 0.29337 0.50813 0.56311 0.33541 26 4 H 1S -0.45078 -0.17138 0.29684 -0.07630 0.00627 27 2S -0.00123 0.13647 -0.23638 -0.12587 0.12965 28 3PX -0.44220 -0.14832 -0.04882 0.26646 0.12618 29 3PY 0.05728 -0.22009 -0.14832 -0.15384 0.38447 30 3PZ -0.30750 0.29337 -0.50813 0.56311 -0.33541 26 27 28 29 30 V V V V V Eigenvalues -- 2.94744 3.19559 3.42954 3.42954 3.90268 1 1 N 1S 0.00000 -0.20346 0.00000 0.00000 -0.43114 2 2S 0.00000 0.72055 0.00000 0.00000 0.90000 3 2PX 0.00000 0.00000 0.83697 0.00000 0.00000 4 2PY -0.04041 0.00000 0.00000 0.83697 0.00000 5 2PZ 0.00000 -0.41553 0.00000 0.00000 0.39179 6 3S 0.00000 2.02137 0.00000 0.00000 2.57258 7 3PX 0.00000 0.00000 0.98176 0.00000 0.00000 8 3PY 0.36862 0.00000 0.00000 0.98176 0.00000 9 3PZ 0.00000 -0.40821 0.00000 0.00000 -0.18563 10 4XX 0.65908 -0.11375 0.00000 -0.81652 -1.76167 11 4YY -0.65908 -0.11375 0.00000 0.81652 -1.76167 12 4ZZ 0.00000 -0.68895 0.00000 0.00000 -1.35199 13 4XY 0.00000 0.00000 -0.94284 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.89806 0.00000 0.00000 15 4YZ -0.56357 0.00000 0.00000 -0.89806 0.00000 16 2 H 1S -0.00724 -0.41681 0.00000 -1.04011 0.42104 17 2S -0.14970 -0.45550 0.00000 -0.64766 -0.38193 18 3PX 0.00000 0.00000 -0.08993 0.00000 0.00000 19 3PY 0.09579 0.66600 0.00000 1.10637 -0.43350 20 3PZ 0.38730 -0.28816 0.00000 -0.46857 0.25307 21 3 H 1S 0.00362 -0.41681 0.90076 0.52005 0.42104 22 2S 0.07485 -0.45550 0.56089 0.32383 -0.38193 23 3PX 0.38447 -0.57677 0.80730 0.51802 0.37543 24 3PY -0.57014 -0.33300 0.51802 0.20914 0.21675 25 3PZ -0.19365 -0.28816 0.40579 0.23428 0.25307 26 4 H 1S 0.00362 -0.41681 -0.90076 0.52006 0.42104 27 2S 0.07485 -0.45550 -0.56089 0.32383 -0.38193 28 3PX -0.38448 0.57677 0.80729 -0.51802 -0.37543 29 3PY -0.57014 -0.33300 -0.51802 0.20914 0.21675 30 3PZ -0.19365 -0.28816 -0.40579 0.23428 0.25307 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06310 2 2S -0.12269 0.40040 3 2PX 0.00000 0.00000 0.45853 4 2PY 0.00000 0.00000 0.00000 0.45853 5 2PZ -0.04459 0.08982 0.00000 0.00000 0.63389 6 3S -0.21223 0.45855 0.00000 0.00000 0.30295 7 3PX 0.00000 0.00000 0.22082 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22082 0.00000 9 3PZ -0.04962 0.10692 0.00000 0.00000 0.50902 10 4XX -0.01303 -0.00622 0.00000 -0.01124 0.00474 11 4YY -0.01303 -0.00622 0.00000 0.01124 0.00474 12 4ZZ -0.00599 -0.02169 0.00000 0.00000 -0.03953 13 4XY 0.00000 0.00000 -0.01298 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02876 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02876 0.00000 16 2 H 1S -0.04840 0.10043 0.00000 0.27033 -0.10529 17 2S 0.00199 -0.00631 0.00000 0.20140 -0.08240 18 3PX 0.00000 0.00000 0.01258 0.00000 0.00000 19 3PY 0.00716 -0.01382 0.00000 -0.00673 0.00866 20 3PZ -0.00465 0.00946 0.00000 0.00662 0.01608 21 3 H 1S -0.04840 0.10043 -0.23411 -0.13516 -0.10529 22 2S 0.00199 -0.00631 -0.17441 -0.10070 -0.08240 23 3PX -0.00620 0.01197 -0.00190 -0.00836 -0.00750 24 3PY -0.00358 0.00691 -0.00836 0.00775 -0.00433 25 3PZ -0.00465 0.00946 -0.00573 -0.00331 0.01608 26 4 H 1S -0.04840 0.10043 0.23411 -0.13516 -0.10529 27 2S 0.00199 -0.00631 0.17441 -0.10070 -0.08240 28 3PX 0.00620 -0.01197 -0.00190 0.00836 0.00750 29 3PY -0.00358 0.00691 0.00836 0.00775 -0.00433 30 3PZ -0.00465 0.00946 0.00573 -0.00331 0.01608 6 7 8 9 10 6 3S 0.59253 7 3PX 0.00000 0.10635 8 3PY 0.00000 0.00000 0.10635 9 3PZ 0.28068 0.00000 0.00000 0.41187 10 4XX -0.00464 0.00000 -0.00541 0.00321 0.00054 11 4YY -0.00464 0.00000 0.00541 0.00321 -0.00001 12 4ZZ -0.03570 0.00000 0.00000 -0.03316 0.00009 13 4XY 0.00000 -0.00625 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01385 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01385 0.00000 0.00071 16 2 H 1S 0.07403 0.00000 0.13019 -0.07416 -0.00931 17 2S -0.03355 0.00000 0.09699 -0.06568 -0.00563 18 3PX 0.00000 0.00606 0.00000 0.00000 0.00000 19 3PY -0.01210 0.00000 -0.00324 0.00560 0.00047 20 3PZ 0.01543 0.00000 0.00319 0.01356 -0.00016 21 3 H 1S 0.07403 -0.11275 -0.06509 -0.07416 0.00063 22 2S -0.03355 -0.08400 -0.04850 -0.06568 0.00177 23 3PX 0.01048 -0.00092 -0.00403 -0.00485 -0.00006 24 3PY 0.00605 -0.00403 0.00373 -0.00280 -0.00034 25 3PZ 0.01543 -0.00276 -0.00159 0.01356 0.00008 26 4 H 1S 0.07403 0.11275 -0.06509 -0.07416 0.00063 27 2S -0.03355 0.08400 -0.04850 -0.06568 0.00177 28 3PX -0.01048 -0.00092 0.00403 0.00485 0.00006 29 3PY 0.00605 0.00403 0.00373 -0.00280 -0.00034 30 3PZ 0.01543 0.00276 -0.00159 0.01356 0.00008 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00322 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00180 15 4YZ -0.00071 0.00000 0.00000 0.00000 0.00180 16 2 H 1S 0.00394 0.00192 0.00000 0.00000 -0.01695 17 2S 0.00424 0.00493 0.00000 0.00000 -0.01263 18 3PX 0.00000 0.00000 -0.00036 -0.00079 0.00000 19 3PY 0.00014 0.00006 0.00000 0.00000 0.00042 20 3PZ 0.00016 -0.00129 0.00000 0.00000 -0.00042 21 3 H 1S -0.00600 0.00192 0.00663 0.01468 0.00848 22 2S -0.00316 0.00493 0.00494 0.01094 0.00632 23 3PX -0.00047 -0.00005 0.00005 0.00012 0.00052 24 3PY 0.00004 -0.00003 0.00024 0.00052 -0.00049 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00192 -0.00663 -0.01468 0.00848 27 2S -0.00316 0.00493 -0.00494 -0.01094 0.00632 28 3PX 0.00047 0.00005 0.00005 0.00012 -0.00052 29 3PY 0.00004 -0.00003 -0.00024 -0.00052 -0.00049 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13404 0.09924 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00992 -0.00429 0.00000 0.00081 20 3PZ 0.00338 0.00092 0.00000 -0.00016 0.00064 21 3 H 1S -0.02766 -0.04406 -0.00642 -0.00397 -0.00247 22 2S -0.04406 -0.03344 -0.00478 0.00014 -0.00344 23 3PX 0.00023 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00754 0.00407 -0.00023 -0.00047 0.00014 25 3PZ -0.00247 -0.00344 -0.00016 -0.00001 0.00049 26 4 H 1S -0.02766 -0.04406 0.00642 -0.00397 -0.00247 27 2S -0.04406 -0.03344 0.00478 0.00014 -0.00344 28 3PX -0.00023 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00754 0.00407 0.00023 -0.00047 0.00014 30 3PZ -0.00247 -0.00344 0.00016 -0.00001 0.00049 21 22 23 24 25 21 3 H 1S 0.21140 22 2S 0.13404 0.09924 23 3PX 0.00859 0.00372 0.00069 24 3PY 0.00496 0.00215 0.00020 0.00046 25 3PZ 0.00338 0.00092 0.00014 0.00008 0.00064 26 4 H 1S -0.02766 -0.04406 0.00665 -0.00358 -0.00247 27 2S -0.04406 -0.03344 0.00227 -0.00421 -0.00344 28 3PX -0.00665 -0.00227 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00421 0.00013 0.00016 -0.00013 30 3PZ -0.00247 -0.00344 0.00009 -0.00013 0.00049 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13404 0.09924 28 3PX -0.00859 -0.00372 0.00069 29 3PY 0.00496 0.00215 -0.00020 0.00046 30 3PZ 0.00338 0.00092 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06310 2 2S -0.02726 0.40040 3 2PX 0.00000 0.00000 0.45853 4 2PY 0.00000 0.00000 0.00000 0.45853 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63389 6 3S -0.03647 0.35561 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11467 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11467 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26433 10 4XX -0.00066 -0.00396 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00396 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01380 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 -0.00164 0.02589 0.00000 0.08049 0.01344 17 2S 0.00016 -0.00266 0.00000 0.03607 0.00633 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00406 0.00000 0.00202 0.00166 20 3PZ -0.00009 0.00119 0.00000 0.00127 0.00104 21 3 H 1S -0.00164 0.02589 0.06037 0.02012 0.01344 22 2S 0.00016 -0.00266 0.02705 0.00902 0.00633 23 3PX -0.00026 0.00305 0.00036 0.00162 0.00125 24 3PY -0.00009 0.00102 0.00162 0.00027 0.00042 25 3PZ -0.00009 0.00119 0.00095 0.00032 0.00104 26 4 H 1S -0.00164 0.02589 0.06037 0.02012 0.01344 27 2S 0.00016 -0.00266 0.02705 0.00902 0.00633 28 3PX -0.00026 0.00305 0.00036 0.00162 0.00125 29 3PY -0.00009 0.00102 0.00162 0.00027 0.00042 30 3PZ -0.00009 0.00119 0.00095 0.00032 0.00104 6 7 8 9 10 6 3S 0.59253 7 3PX 0.00000 0.10635 8 3PY 0.00000 0.00000 0.10635 9 3PZ 0.00000 0.00000 0.00000 0.41187 10 4XX -0.00311 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00311 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02393 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 0.03000 0.00000 0.06621 0.01617 -0.00133 17 2S -0.02356 0.00000 0.04795 0.01392 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00237 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00130 0.00000 0.00037 0.00260 -0.00001 21 3 H 1S 0.03000 0.04966 0.01655 0.01617 0.00024 22 2S -0.02356 0.03596 0.01199 0.01392 0.00075 23 3PX 0.00178 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00059 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00130 0.00027 0.00009 0.00260 0.00002 26 4 H 1S 0.03000 0.04966 0.01655 0.01617 0.00024 27 2S -0.02356 0.03596 0.01199 0.01392 0.00075 28 3PX 0.00178 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00059 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00130 0.00027 0.00009 0.00260 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00322 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00180 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 16 2 H 1S 0.00179 0.00038 0.00000 0.00000 0.00392 17 2S 0.00187 0.00192 0.00000 0.00000 0.00060 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00001 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00132 0.00038 0.00155 0.00294 0.00098 22 2S -0.00125 0.00192 0.00024 0.00045 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 -0.00132 0.00038 0.00155 0.00294 0.00098 27 2S -0.00125 0.00192 0.00024 0.00045 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 0.21140 17 2S 0.08824 0.09924 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 -0.00846 0.00013 0.00014 0.00000 22 2S -0.00846 -0.01568 0.00029 -0.00001 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 -0.00846 0.00013 0.00014 0.00000 27 2S -0.00846 -0.01568 0.00029 -0.00001 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 0.21140 22 2S 0.08824 0.09924 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 -0.00846 0.00027 0.00000 0.00000 27 2S -0.00846 -0.01568 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 0.21140 27 2S 0.08824 0.09924 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 1.99199 2 2S 0.79248 3 2PX 0.75575 4 2PY 0.75575 5 2PZ 0.96563 6 3S 0.91183 7 3PX 0.39512 8 3PY 0.39512 9 3PZ 0.77618 10 4XX -0.00887 11 4YY -0.00887 12 4ZZ -0.02765 13 4XY 0.00386 14 4XZ 0.00881 15 4YZ 0.00881 16 2 H 1S 0.51667 17 2S 0.22020 18 3PX 0.00450 19 3PY 0.01162 20 3PZ 0.00836 21 3 H 1S 0.51667 22 2S 0.22020 23 3PX 0.00984 24 3PY 0.00628 25 3PZ 0.00836 26 4 H 1S 0.51667 27 2S 0.22020 28 3PX 0.00984 29 3PY 0.00628 30 3PZ 0.00836 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.704083 0.337290 0.337290 0.337290 2 H 0.337290 0.488912 -0.032427 -0.032427 3 H 0.337290 -0.032427 0.488912 -0.032427 4 H 0.337290 -0.032427 -0.032427 0.488912 Mulliken charges: 1 1 N -0.715954 2 H 0.238651 3 H 0.238651 4 H 0.238651 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.386977 2 H 0.128993 3 H 0.128992 4 H 0.128992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8581 Tot= 1.8581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1713 YY= -6.1713 ZZ= -8.7145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8478 YY= 0.8478 ZZ= -1.6955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7630 ZZZ= -1.6238 XYY= 0.0000 XXY= -0.7630 XXZ= -0.8535 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8535 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7338 YYYY= -9.7338 ZZZZ= -9.7361 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3128 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2446 XXZZ= -3.2752 YYZZ= -3.2752 XXYZ= 0.3128 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.188944728588D+01 E-N=-1.556566767902D+02 KE= 5.604506582294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.306084 21.960853 2 O -0.844977 1.811714 3 O -0.449908 1.309897 4 O -0.449908 1.309897 5 O -0.253902 1.630173 6 V 0.079582 1.023654 7 V 0.168902 1.056460 8 V 0.168902 1.056460 9 V 0.678038 1.652738 10 V 0.678038 1.652738 11 V 0.714211 2.706924 12 V 0.875096 2.899716 13 V 0.875096 2.899716 14 V 0.886634 2.596112 15 V 1.135650 2.048511 16 V 1.417974 2.412334 17 V 1.417974 2.412334 18 V 1.826430 2.865506 19 V 2.094993 2.923894 20 V 2.244486 3.250158 21 V 2.244486 3.250158 22 V 2.342115 3.388725 23 V 2.342115 3.388725 24 V 2.797379 3.732145 25 V 2.947443 3.921385 26 V 2.947443 3.921385 27 V 3.195586 5.743604 28 V 3.429541 5.347585 29 V 3.429541 5.347585 30 V 3.902682 8.827904 Total kinetic energy from orbitals= 5.604506582294D+01 Exact polarizability: 9.840 0.000 9.840 0.000 0.000 6.111 Approx polarizability: 11.942 0.000 11.942 0.000 0.000 7.180 ******************************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 frequency and MOs 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 -14.16833 2 N 1 S Val( 2S) 1.53524 -0.57841 3 N 1 S Ryd( 3S) 0.00044 1.21046 4 N 1 S Ryd( 4S) 0.00000 3.72897 5 N 1 px Val( 2p) 1.37233 -0.16327 6 N 1 px Ryd( 3p) 0.00157 0.77542 7 N 1 py Val( 2p) 1.37233 -0.16327 8 N 1 py Ryd( 3p) 0.00157 0.77542 9 N 1 pz Val( 2p) 1.83033 -0.21398 10 N 1 pz Ryd( 3p) 0.00518 0.73537 11 N 1 dxy Ryd( 3d) 0.00015 2.40615 12 N 1 dxz Ryd( 3d) 0.00165 2.29865 13 N 1 dyz Ryd( 3d) 0.00165 2.29865 14 N 1 dx2y2 Ryd( 3d) 0.00015 2.40615 15 N 1 dz2 Ryd( 3d) 0.00196 2.07609 16 H 2 S Val( 1S) 0.62273 0.13494 17 H 2 S Ryd( 2S) 0.00094 0.57962 18 H 2 px Ryd( 2p) 0.00034 2.31829 19 H 2 py Ryd( 2p) 0.00053 2.93031 20 H 2 pz Ryd( 2p) 0.00066 2.40734 21 H 3 S Val( 1S) 0.62273 0.13494 22 H 3 S Ryd( 2S) 0.00094 0.57962 23 H 3 px Ryd( 2p) 0.00048 2.77731 24 H 3 py Ryd( 2p) 0.00039 2.47130 25 H 3 pz Ryd( 2p) 0.00066 2.40734 26 H 4 S Val( 1S) 0.62273 0.13494 27 H 4 S Ryd( 2S) 0.00094 0.57962 28 H 4 px Ryd( 2p) 0.00048 2.77731 29 H 4 py Ryd( 2p) 0.00039 2.47130 30 H 4 pz Ryd( 2p) 0.00066 2.40734 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12437 1.99982 6.11024 0.01432 8.12437 H 2 0.37479 0.00000 0.62273 0.00248 0.62521 H 3 0.37479 0.00000 0.62273 0.00248 0.62521 H 4 0.37479 0.00000 0.62273 0.00248 0.62521 ======================================================================= * Total * 0.00000 1.99982 7.97844 0.02175 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97844 ( 99.7305% of 8) Natural Minimal Basis 9.97825 ( 99.7825% of 10) Natural Rydberg Basis 0.02175 ( 0.2175% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.54)2p( 4.57)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 9.99423 0.00577 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99442 ( 99.930% of 8) ================== ============================ Total Lewis 9.99423 ( 99.942% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00577 ( 0.058% of 10) ================== ============================ Total non-Lewis 0.00577 ( 0.058% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99907) BD ( 1) N 1 - H 2 ( 68.82%) 0.8296* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) 0.0001 0.4973 0.0060 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2933 0.0053 0.0000 0.0000 -0.0283 -0.0087 0.0016 ( 31.18%) 0.5584* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0073 2. (1.99907) BD ( 1) N 1 - H 3 ( 68.82%) 0.8296* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) 0.0001 0.4973 0.0060 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2933 0.0053 0.0075 0.0245 0.0141 0.0043 0.0016 ( 31.18%) 0.5584* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0073 3. (1.99907) BD ( 1) N 1 - H 4 ( 68.82%) 0.8296* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) 0.0001 0.4973 0.0060 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2933 0.0053 -0.0075 -0.0245 0.0141 0.0043 0.0016 ( 31.18%) 0.5584* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0073 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. (1.99719) LP ( 1) N 1 s( 25.78%)p 2.87( 74.12%)d 0.00( 0.10%) 0.0001 0.5076 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.8594 -0.0503 0.0000 0.0000 0.0000 0.0000 -0.0312 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 4.38( 0.08%)d99.99( 99.90%) 16. (0.00113) RY*( 1) H 2 s( 73.43%)p 0.36( 26.57%) 0.0038 0.8569 0.0000 0.0009 -0.5154 17. (0.00045) RY*( 2) H 2 s( 25.95%)p 2.85( 74.05%) -0.0018 0.5094 0.0000 0.1513 0.8471 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( 0.71%)p99.99( 99.29%) 20. (0.00113) RY*( 1) H 3 s( 73.43%)p 0.36( 26.57%) 0.0038 0.8569 -0.0008 -0.0004 -0.5154 21. (0.00045) RY*( 2) H 3 s( 25.95%)p 2.85( 74.05%) -0.0018 0.5094 -0.1310 -0.0757 0.8471 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( 0.71%)p99.99( 99.29%) 24. (0.00113) RY*( 1) H 4 s( 73.43%)p 0.36( 26.57%) 0.0038 0.8569 0.0008 -0.0004 -0.5154 25. (0.00045) RY*( 2) H 4 s( 25.95%)p 2.85( 74.05%) -0.0018 0.5094 0.1310 -0.0757 0.8471 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( 0.71%)p99.99( 99.29%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.18%) 0.5584* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) ( 68.82%) -0.8296* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.18%) 0.5584* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) ( 68.82%) -0.8296* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.18%) 0.5584* N 1 s( 24.73%)p 3.04( 75.18%)d 0.00( 0.09%) ( 68.82%) -0.8296* 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 2 113.2 90.0 108.9 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.2 210.0 108.9 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.2 330.0 108.9 330.0 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 1.42 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.68 2.18 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.42 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.68 2.18 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.42 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.68 2.18 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 1.99907 -0.60365 2. BD ( 1) N 1 - H 3 1.99907 -0.60365 3. BD ( 1) N 1 - H 4 1.99907 -0.60365 4. CR ( 1) N 1 1.99982 -14.16792 5. LP ( 1) N 1 1.99719 -0.31949 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.21010 7. RY*( 2) N 1 0.00000 3.72897 8. RY*( 3) N 1 0.00000 0.77316 9. RY*( 4) N 1 0.00000 0.77316 10. RY*( 5) N 1 0.00000 0.73787 11. RY*( 6) N 1 0.00000 2.40414 12. RY*( 7) N 1 0.00000 2.29494 13. RY*( 8) N 1 0.00000 2.29472 14. RY*( 9) N 1 0.00000 2.40437 15. RY*( 10) N 1 0.00000 2.07756 16. RY*( 1) H 2 0.00113 1.10180 17. RY*( 2) H 2 0.00045 1.86080 18. RY*( 3) H 2 0.00034 2.31829 19. RY*( 4) H 2 0.00000 2.94606 20. RY*( 1) H 3 0.00113 1.10180 21. RY*( 2) H 3 0.00045 1.86080 22. RY*( 3) H 3 0.00034 2.31829 23. RY*( 4) H 3 0.00000 2.94606 24. RY*( 1) H 4 0.00113 1.10180 25. RY*( 2) H 4 0.00045 1.86080 26. RY*( 3) H 4 0.00034 2.31829 27. RY*( 4) H 4 0.00000 2.94606 28. BD*( 1) N 1 - H 2 0.00000 0.48468 29. BD*( 1) N 1 - H 3 0.00000 0.48468 30. BD*( 1) N 1 - H 4 0.00000 0.48468 ------------------------------- Total Lewis 9.99423 ( 99.9423%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00577 ( 0.0577%) ------------------------------- 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 --- -0.0026 0.0020 0.0024 34.1205 64.1570 64.1571 Low frequencies --- 1102.1068 1695.2235 1695.2235 Diagonal vibrational polarizability: 0.1249498 0.1249502 3.1454914 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 -- 1102.1068 1695.2223 1695.2223 Red. masses -- 1.1795 1.0640 1.0640 Frc consts -- 0.8441 1.8016 1.8016 IR Inten -- 141.8523 13.2587 13.2588 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -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 0.23 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.23 -0.39 -0.53 -0.13 4 5 6 A E E Frequencies -- 3456.0655 3582.5623 3582.5623 Red. masses -- 1.0276 1.0880 1.0880 Frc consts -- 7.2314 8.2276 8.2276 IR Inten -- 1.1769 0.3766 0.3766 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.16 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.16 ------------------- - 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 -- 6.16126 6.16126 9.46237 X 0.16018 0.98709 0.00000 Y 0.98709 -0.16018 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.05780 14.05780 9.15350 Rotational constants (GHZ): 292.91733 292.91733 190.72832 Zero-point vibrational energy 90400.2 (Joules/Mol) 21.60618 (Kcal/Mol) Vibrational temperatures: 1585.68 2439.04 2439.04 4972.50 5154.50 (Kelvin) 5154.50 Zero-point correction= 0.034432 (Hartree/Particle) Thermal correction to Energy= 0.037293 Thermal correction to Enthalpy= 0.038237 Thermal correction to Gibbs Free Energy= 0.016391 Sum of electronic and zero-point Energies= -56.523334 Sum of electronic and thermal Energies= -56.520472 Sum of electronic and thermal Enthalpies= -56.519528 Sum of electronic and thermal Free Energies= -56.541374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.402 6.314 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.466 Vibrational 21.624 0.353 0.072 Q Log10(Q) Ln(Q) Total Bot 0.288734D-07 -7.539503 -17.360347 Total V=0 0.198571D+09 8.297917 19.106660 Vib (Bot) 0.146203D-15 -15.835043 -36.461533 Vib (V=0) 0.100549D+01 0.002377 0.005473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.715146D+02 1.854395 4.269902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000001 -0.000991203 2 1 0.000000014 -0.000080543 0.000330399 3 1 0.000069745 0.000040283 0.000330402 4 1 -0.000069759 0.000040259 0.000330402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991203 RMS 0.000332846 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 0.62743 Y1 0.00000 0.62743 Z1 0.00000 0.00000 0.23203 X2 -0.06026 0.00000 0.00000 0.05988 Y2 0.00000 -0.35803 0.11911 0.00000 0.39433 Z2 0.00000 0.17893 -0.07734 0.00000 -0.14190 X3 -0.28359 -0.12894 -0.10315 0.00019 0.00268 Y3 -0.12894 -0.13470 -0.05955 -0.03444 -0.01815 Z3 -0.15496 -0.08947 -0.07734 0.01481 0.01139 X4 -0.28358 0.12894 0.10315 0.00019 -0.00268 Y4 0.12894 -0.13470 -0.05955 0.03444 -0.01815 Z4 0.15496 -0.08947 -0.07734 -0.01481 0.01139 Z2 X3 Y3 Z3 X4 Z2 0.07695 X3 -0.00247 0.31072 Y3 -0.01852 0.14482 0.14349 Z3 0.00020 0.12289 0.07095 0.07695 X4 0.00247 -0.02732 0.01856 0.01727 0.31071 Y4 -0.01852 -0.01856 0.00936 0.00712 -0.14482 Z4 0.00020 -0.01727 0.00712 0.00020 -0.12289 Y4 Z4 Y4 0.14350 Z4 0.07095 0.07695 ITU= 0 Eigenvalues --- 0.09975 0.13749 0.13749 0.55461 0.85892 Eigenvalues --- 0.85892 Angle between quadratic step and forces= 41.45 degrees. ClnCor: largest displacement from symmetrization is 1.95D-09 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 -0.001577 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 0.22751 -0.00099 0.00000 -0.00383 -0.00541 0.22210 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.76908 -0.00008 0.00000 0.00191 0.00191 1.77099 Z2 -0.53086 0.00033 0.00000 0.00338 0.00180 -0.52905 X3 -1.53207 0.00007 0.00000 -0.00165 -0.00165 -1.53372 Y3 -0.88454 0.00004 0.00000 -0.00095 -0.00095 -0.88549 Z3 -0.53086 0.00033 0.00000 0.00338 0.00180 -0.52905 X4 1.53207 -0.00007 0.00000 0.00165 0.00165 1.53372 Y4 -0.88454 0.00004 0.00000 -0.00095 -0.00095 -0.88549 Z4 -0.53086 0.00033 0.00000 0.00338 0.00180 -0.52905 Item Value Threshold Converged? Maximum Force 0.000991 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.005408 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-3.343217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-017|Freq|RB3LYP|6-31G(d,p)|H3N1|KI514|3 0-Apr-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||NH3 frequency and MOs||0,1|N,0.,-0.0000001,0 .120393|H,0.,0.936155,-0.280917|H,-0.8107340985,-0.46807765,-0.280917| H,0.8107340985,-0.46807765,-0.280917||Version=EM64W-G09RevD.01|State=1 -A|HF=-56.5577654|RMSD=9.333e-009|RMSF=3.328e-004|ZeroPoint=0.0344316| Thermal=0.0372933|Dipole=0.,0.,-0.7310275|DipoleDeriv=-0.3071403,0.,0. ,0.,-0.3071415,0.0000009,0.,0.0000013,-0.5466493,0.1613291,0.,0.,0.,0. 0434321,0.094423,0.0000002,0.1877062,0.1822164,0.072906,-0.0510513,-0. 0817731,-0.0510511,0.1318547,-0.0472118,-0.1625588,-0.0938533,0.182216 4,0.0729059,0.0510512,0.0817731,0.051051,0.1318548,-0.0472117,0.162558 6,-0.0938536,0.1822164|Polar=9.8395432,0.,9.8395392,0.,0.0000049,6.110 9163|PG=C03 [C3(N1),X(H3)]|NImag=0||0.62742931,0.,0.62742941,0.,-0.000 00007,0.23202515,-0.06025556,-0.00000417,0.00000047,0.05987932,-0.0000 0417,-0.35803082,0.11910733,0.00000411,0.39432788,0.00000036,0.1789345 1,-0.07734174,-0.00000060,-0.14189639,0.07694657,-0.28359055,-0.128938 31,-0.10315021,0.00018818,0.00267709,-0.00246515,0.31071930,-0.1289383 6,-0.13469572,-0.05955324,-0.03443706,-0.01814859,-0.01851892,0.144818 42,0.14348789,-0.15496199,-0.08946692,-0.07734172,0.01480541,0.0113946 9,0.00019759,0.12288618,0.07094768,0.07694656,-0.28358332,0.12894249,0 .10314974,0.00018807,-0.00267703,0.00246538,-0.02731687,0.01855702,0.0 1727043,0.31071218,0.12894254,-0.13470295,-0.05955406,0.03443712,-0.01 814848,-0.01851921,-0.01855714,0.00935645,0.00712458,-0.14482253,0.143 49502,0.15496163,-0.08946755,-0.07734172,-0.01480528,0.01139434,0.0001 9759,-0.01727080,0.00712452,0.00019759,-0.12288558,0.07094871,0.076946 56||0.,0.,0.00099120,-0.00000001,0.00008054,-0.00033040,-0.00006975,-0 .00004028,-0.00033040,0.00006976,-0.00004026,-0.00033040|||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 30 16:23:30 2019.