Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 220. 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 08-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3\monaly_nh3_freq2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3 Optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.09692 H 0. 0.96914 -0.22615 H -0.8393 -0.48457 -0.22615 H 0.8393 -0.48457 -0.22615 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 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021573 0.000000 3 H 1.021574 1.678603 0.000000 4 H 1.021574 1.678603 1.678604 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9252360 300.9252360 177.9655610 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8237930877 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= 2.99D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5564080920 A.U. after 10 cycles NFock= 10 Conv=0.29D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=969307. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.66D+00 1.35D+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= 2.32D-01 2.27D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 1.52D-03 1.21D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 1.81D-06 6.87D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.85D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 4.22D-13 2.76D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 8.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30212 -0.83272 -0.45326 -0.45326 -0.23939 Alpha virt. eigenvalues -- 0.08082 0.17071 0.17071 0.69036 0.69036 Alpha virt. eigenvalues -- 0.71689 0.84483 0.87633 0.87633 1.10398 Alpha virt. eigenvalues -- 1.43654 1.43654 1.90010 2.06377 2.18067 Alpha virt. eigenvalues -- 2.18067 2.41601 2.41601 2.67208 2.96767 Alpha virt. eigenvalues -- 2.96767 3.21725 3.40351 3.40351 3.93147 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30212 -0.83272 -0.45326 -0.45326 -0.23939 1 1 N 1S 0.99273 -0.20206 0.00000 0.00000 -0.06365 2 2S 0.03455 0.41925 0.00000 0.00000 0.13528 3 2PX 0.00000 0.00000 0.00000 0.47591 0.00000 4 2PY 0.00000 0.00000 0.47591 0.00000 0.00000 5 2PZ -0.00123 -0.09001 0.00000 0.00000 0.56740 6 3S 0.00399 0.41893 0.00000 0.00000 0.29349 7 3PX 0.00000 0.00000 0.00000 0.22922 0.00000 8 3PY 0.00000 0.00000 0.22922 0.00000 0.00000 9 3PZ 0.00025 -0.04089 0.00000 0.00000 0.47808 10 4XX -0.00801 -0.00643 -0.01222 0.00000 0.00307 11 4YY -0.00801 -0.00643 0.01222 0.00000 0.00307 12 4ZZ -0.00817 -0.01332 0.00000 0.00000 -0.03155 13 4XY 0.00000 0.00000 0.00000 -0.01411 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02484 0.00000 15 4YZ 0.00000 0.00000 -0.02484 0.00000 0.00000 16 2 H 1S 0.00016 0.14484 0.28386 0.00000 -0.05531 17 2S -0.00045 0.02141 0.20331 0.00000 -0.05922 18 3PX 0.00000 0.00000 0.00000 0.01239 0.00000 19 3PY 0.00017 -0.01813 -0.00862 0.00000 0.00386 20 3PZ -0.00003 0.00419 0.00599 0.00000 0.01639 21 3 H 1S 0.00016 0.14484 -0.14193 -0.24583 -0.05531 22 2S -0.00045 0.02141 -0.10165 -0.17607 -0.05922 23 3PX -0.00015 0.01570 -0.00910 -0.00337 -0.00335 24 3PY -0.00009 0.00906 0.00713 -0.00910 -0.00193 25 3PZ -0.00003 0.00419 -0.00299 -0.00519 0.01639 26 4 H 1S 0.00016 0.14484 -0.14193 0.24583 -0.05531 27 2S -0.00045 0.02141 -0.10165 0.17607 -0.05922 28 3PX 0.00015 -0.01570 0.00910 -0.00337 0.00335 29 3PY -0.00009 0.00906 0.00713 0.00910 -0.00193 30 3PZ -0.00003 0.00419 -0.00299 0.00519 0.01639 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08082 0.17071 0.17071 0.69036 0.69036 1 1 N 1S -0.13270 0.00000 0.00000 0.00000 0.00000 2 2S 0.18203 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41248 0.00000 0.00000 -0.35442 4 2PY 0.00000 0.00000 -0.41248 -0.35442 0.00000 5 2PZ -0.16668 0.00000 0.00000 0.00000 0.00000 6 3S 1.81058 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.02615 0.00000 0.00000 1.14259 8 3PY 0.00000 0.00000 -1.02615 1.14259 0.00000 9 3PZ -0.38842 0.00000 0.00000 0.00000 0.00000 10 4XX -0.03955 0.00000 -0.00596 0.12832 0.00000 11 4YY -0.03955 0.00000 0.00596 -0.12832 0.00000 12 4ZZ -0.03399 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00689 0.00000 0.00000 0.14817 14 4XZ 0.00000 -0.01320 0.00000 0.00000 0.07178 15 4YZ 0.00000 0.00000 0.01320 0.07178 0.00000 16 2 H 1S -0.06209 0.00000 0.09737 -0.76941 0.00000 17 2S -0.91229 0.00000 1.63123 0.08750 0.00000 18 3PX 0.00000 0.00902 0.00000 0.00000 0.06547 19 3PY -0.00889 0.00000 0.00105 0.01180 0.00000 20 3PZ 0.00148 0.00000 -0.00491 0.01475 0.00000 21 3 H 1S -0.06209 0.08432 -0.04868 0.38471 0.66633 22 2S -0.91229 1.41269 -0.81562 -0.04375 -0.07578 23 3PX 0.00770 0.00147 0.00436 -0.02324 0.02522 24 3PY 0.00445 -0.00436 -0.00650 0.05205 -0.02324 25 3PZ 0.00148 -0.00425 0.00246 -0.00737 -0.01277 26 4 H 1S -0.06209 -0.08432 -0.04868 0.38471 -0.66633 27 2S -0.91229 -1.41269 -0.81562 -0.04375 0.07578 28 3PX -0.00770 0.00147 -0.00436 0.02324 0.02522 29 3PY 0.00445 0.00436 -0.00650 0.05205 0.02324 30 3PZ 0.00148 0.00425 0.00246 -0.00737 0.01277 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.71689 0.84483 0.87633 0.87633 1.10398 1 1 N 1S 0.00981 0.07757 0.00000 0.00000 -0.06608 2 2S -0.09887 -0.42829 0.00000 0.00000 -1.59763 3 2PX 0.00000 0.00000 -0.88633 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.88633 0.00000 5 2PZ -0.97919 0.04361 0.00000 0.00000 0.13556 6 3S -0.15151 0.48972 0.00000 0.00000 4.04021 7 3PX 0.00000 0.00000 1.55446 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.55446 0.00000 9 3PZ 1.10625 0.12678 0.00000 0.00000 -0.58034 10 4XX -0.06886 0.12024 0.00000 0.15797 -0.35306 11 4YY -0.06886 0.12024 0.00000 -0.15797 -0.35306 12 4ZZ -0.02907 -0.19561 0.00000 0.00000 -0.11431 13 4XY 0.00000 0.00000 -0.18241 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.10838 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.10838 0.00000 16 2 H 1S 0.00290 0.67843 0.00000 -0.46801 -0.18315 17 2S 0.17186 -0.49485 0.00000 1.57603 -0.84560 18 3PX 0.00000 0.00000 -0.03364 0.00000 0.00000 19 3PY -0.04417 0.10281 0.00000 -0.15641 0.01210 20 3PZ 0.00252 0.01369 0.00000 0.06269 -0.06313 21 3 H 1S 0.00290 0.67843 -0.40531 0.23400 -0.18315 22 2S 0.17186 -0.49485 1.36489 -0.78802 -0.84560 23 3PX 0.03826 -0.08903 0.10890 -0.08229 -0.01047 24 3PY 0.02209 -0.05140 0.08229 -0.01387 -0.00605 25 3PZ 0.00252 0.01369 0.05429 -0.03134 -0.06313 26 4 H 1S 0.00290 0.67843 0.40531 0.23400 -0.18315 27 2S 0.17186 -0.49485 -1.36489 -0.78802 -0.84560 28 3PX -0.03826 0.08903 0.10890 0.08229 0.01047 29 3PY 0.02209 -0.05140 -0.08229 -0.01387 -0.00605 30 3PZ 0.00252 0.01369 -0.05429 -0.03134 -0.06313 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.43654 1.43654 1.90010 2.06377 2.18067 1 1 N 1S 0.00000 0.00000 -0.05664 0.00000 0.00000 2 2S 0.00000 0.00000 -0.57378 0.00000 0.00000 3 2PX 0.01073 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01073 0.00000 0.00000 -0.16980 5 2PZ 0.00000 0.00000 0.00969 0.00000 0.00000 6 3S 0.00000 0.00000 1.64438 0.00000 0.00000 7 3PX 0.16110 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.16110 0.00000 0.00000 0.78640 9 3PZ 0.00000 0.00000 -0.53426 0.00000 0.00000 10 4XX 0.00000 -0.31583 0.28055 0.00000 -0.42493 11 4YY 0.00000 0.31583 0.28055 0.00000 0.42493 12 4ZZ 0.00000 0.00000 -0.89863 0.00000 0.00000 13 4XY -0.36469 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.56620 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.56620 0.00000 0.00000 -0.23698 16 2 H 1S 0.00000 -0.08070 -0.43146 0.00000 -0.58131 17 2S 0.00000 -0.03328 -0.21739 0.00000 -0.05410 18 3PX -0.23609 0.00000 0.00000 0.58495 0.00000 19 3PY 0.00000 0.08752 -0.02015 0.00000 -0.40261 20 3PZ 0.00000 0.30318 0.24676 0.00000 -0.30626 21 3 H 1S 0.06989 0.04035 -0.43146 0.00000 0.29065 22 2S 0.02882 0.01664 -0.21739 0.00000 0.02705 23 3PX 0.00662 0.14013 0.01745 -0.29247 -0.01107 24 3PY 0.14013 -0.15519 0.01008 0.50658 -0.38345 25 3PZ -0.26256 -0.15159 0.24676 0.00000 0.15313 26 4 H 1S -0.06989 0.04035 -0.43146 0.00000 0.29065 27 2S -0.02882 0.01664 -0.21739 0.00000 0.02705 28 3PX 0.00662 -0.14013 -0.01745 -0.29247 0.01107 29 3PY -0.14013 -0.15519 0.01008 -0.50658 -0.38345 30 3PZ 0.26256 -0.15159 0.24676 0.00000 0.15313 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.18067 2.41601 2.41601 2.67208 2.96767 1 1 N 1S 0.00000 0.00000 0.00000 0.00468 0.00000 2 2S 0.00000 0.00000 0.00000 -0.05663 0.00000 3 2PX -0.16980 0.17339 0.00000 0.00000 -0.06104 4 2PY 0.00000 0.00000 -0.17339 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.11150 0.00000 6 3S 0.00000 0.00000 0.00000 0.23308 0.00000 7 3PX 0.78640 0.11924 0.00000 0.00000 -0.47547 8 3PY 0.00000 0.00000 -0.11924 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.43702 0.00000 10 4XX 0.00000 0.00000 -0.30957 -0.24827 0.00000 11 4YY 0.00000 0.00000 0.30957 -0.24827 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.68318 0.00000 13 4XY -0.49067 0.35746 0.00000 0.00000 -0.65891 14 4XZ -0.23698 0.60343 0.00000 0.00000 0.61323 15 4YZ 0.00000 0.00000 -0.60343 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.27780 -0.01431 0.00000 17 2S 0.00000 0.00000 0.28246 -0.10598 0.00000 18 3PX -0.37706 -0.32261 0.00000 0.00000 0.78763 19 3PY 0.00000 0.00000 -0.06316 0.28893 0.00000 20 3PZ 0.00000 0.00000 0.63411 0.55544 0.00000 21 3 H 1S 0.50343 -0.24058 0.13890 -0.01431 -0.04797 22 2S 0.04685 0.24462 -0.14123 -0.10598 -0.23728 23 3PX -0.39623 -0.03329 -0.16704 -0.25022 0.02869 24 3PY -0.01107 0.16704 0.22617 -0.14447 -0.43817 25 3PZ 0.26523 0.54915 -0.31705 0.55544 0.31535 26 4 H 1S -0.50343 0.24058 0.13890 -0.01431 0.04797 27 2S -0.04685 -0.24462 -0.14123 -0.10598 0.23728 28 3PX -0.39623 -0.03329 0.16704 0.25022 0.02869 29 3PY 0.01107 -0.16704 0.22617 -0.14447 0.43817 30 3PZ -0.26523 -0.54915 -0.31705 0.55544 -0.31535 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.96767 3.21725 3.40351 3.40351 3.93147 1 1 N 1S 0.00000 -0.21512 0.00000 0.00000 -0.42343 2 2S 0.00000 0.74082 0.00000 0.00000 0.90209 3 2PX 0.00000 0.00000 -0.84494 0.00000 0.00000 4 2PY -0.06104 0.00000 0.00000 0.84494 0.00000 5 2PZ 0.00000 -0.32023 0.00000 0.00000 0.32446 6 3S 0.00000 2.06885 0.00000 0.00000 2.45867 7 3PX 0.00000 0.00000 -0.92937 0.00000 0.00000 8 3PY -0.47547 0.00000 0.00000 0.92937 0.00000 9 3PZ 0.00000 -0.30758 0.00000 0.00000 -0.13375 10 4XX -0.57063 -0.08664 0.00000 -0.94398 -1.80406 11 4YY 0.57063 -0.08664 0.00000 0.94398 -1.80406 12 4ZZ 0.00000 -0.86832 0.00000 0.00000 -1.25569 13 4XY 0.00000 0.00000 1.09001 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.69122 0.00000 0.00000 15 4YZ 0.61323 0.00000 0.00000 -0.69122 0.00000 16 2 H 1S 0.05539 -0.40683 0.00000 -1.01202 0.46027 17 2S 0.27398 -0.45731 0.00000 -0.61734 -0.36380 18 3PX 0.00000 0.00000 -0.04850 0.00000 0.00000 19 3PY -0.22429 0.66583 0.00000 1.12788 -0.47815 20 3PZ -0.36413 -0.26056 0.00000 -0.37797 0.22930 21 3 H 1S -0.02770 -0.40683 -0.87643 0.50601 0.46027 22 2S -0.13699 -0.45731 -0.53464 0.30867 -0.36380 23 3PX -0.43817 -0.57662 -0.85803 0.46739 0.41409 24 3PY 0.53465 -0.33291 -0.46739 0.31834 0.23908 25 3PZ 0.18206 -0.26056 -0.32733 0.18899 0.22930 26 4 H 1S -0.02770 -0.40683 0.87643 0.50601 0.46027 27 2S -0.13699 -0.45731 0.53464 0.30867 -0.36380 28 3PX 0.43817 0.57662 -0.85803 -0.46739 -0.41409 29 3PY 0.53465 -0.33291 0.46739 0.31834 0.23908 30 3PZ 0.18206 -0.26056 0.32733 0.18899 0.22930 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06079 2 2S -0.11805 0.39054 3 2PX 0.00000 0.00000 0.45299 4 2PY 0.00000 0.00000 0.00000 0.45299 5 2PZ -0.03829 0.07795 0.00000 0.00000 0.66010 6 3S -0.19874 0.43095 0.00000 0.00000 0.25763 7 3PX 0.00000 0.00000 0.21818 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21818 0.00000 9 3PZ -0.04384 0.09508 0.00000 0.00000 0.54989 10 4XX -0.01369 -0.00512 0.00000 -0.01163 0.00466 11 4YY -0.01369 -0.00512 0.00000 0.01163 0.00466 12 4ZZ -0.00681 -0.02027 0.00000 0.00000 -0.03338 13 4XY 0.00000 0.00000 -0.01343 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02365 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02365 0.00000 16 2 H 1S -0.05118 0.10650 0.00000 0.27019 -0.08884 17 2S -0.00201 0.00190 0.00000 0.19352 -0.07105 18 3PX 0.00000 0.00000 0.01179 0.00000 0.00000 19 3PY 0.00718 -0.01414 0.00000 -0.00820 0.00765 20 3PZ -0.00384 0.00794 0.00000 0.00570 0.01784 21 3 H 1S -0.05118 0.10650 -0.23399 -0.13509 -0.08884 22 2S -0.00201 0.00190 -0.16759 -0.09676 -0.07105 23 3PX -0.00622 0.01225 -0.00321 -0.00866 -0.00662 24 3PY -0.00359 0.00707 -0.00866 0.00679 -0.00382 25 3PZ -0.00384 0.00794 -0.00494 -0.00285 0.01784 26 4 H 1S -0.05118 0.10650 0.23399 -0.13509 -0.08884 27 2S -0.00201 0.00190 0.16759 -0.09676 -0.07105 28 3PX 0.00622 -0.01225 -0.00321 0.00866 0.00662 29 3PY -0.00359 0.00707 0.00866 0.00679 -0.00382 30 3PZ -0.00384 0.00794 0.00494 -0.00285 0.01784 6 7 8 9 10 6 3S 0.52330 7 3PX 0.00000 0.10508 8 3PY 0.00000 0.00000 0.10508 9 3PZ 0.24636 0.00000 0.00000 0.46047 10 4XX -0.00365 0.00000 -0.00560 0.00346 0.00053 11 4YY -0.00365 0.00000 0.00560 0.00346 -0.00007 12 4ZZ -0.02975 0.00000 0.00000 -0.02908 0.00011 13 4XY 0.00000 -0.00647 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01139 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01139 0.00000 0.00061 16 2 H 1S 0.08890 0.00000 0.13013 -0.06473 -0.00914 17 2S -0.01683 0.00000 0.09320 -0.05837 -0.00560 18 3PX 0.00000 0.00568 0.00000 0.00000 0.00000 19 3PY -0.01292 0.00000 -0.00395 0.00518 0.00046 20 3PZ 0.01313 0.00000 0.00275 0.01533 -0.00010 21 3 H 1S 0.08890 -0.11270 -0.06507 -0.06473 0.00126 22 2S -0.01683 -0.08072 -0.04660 -0.05837 0.00185 23 3PX 0.01119 -0.00154 -0.00417 -0.00448 0.00000 24 3PY 0.00646 -0.00417 0.00327 -0.00259 -0.00030 25 3PZ 0.01313 -0.00238 -0.00137 0.01533 0.00012 26 4 H 1S 0.08890 0.11270 -0.06507 -0.06473 0.00126 27 2S -0.01683 0.08072 -0.04660 -0.05837 0.00185 28 3PX -0.01119 -0.00154 0.00417 0.00448 0.00000 29 3PY 0.00646 0.00417 0.00327 -0.00259 -0.00030 30 3PZ 0.01313 0.00238 -0.00137 0.01533 0.00012 11 12 13 14 15 11 4YY 0.00053 12 4ZZ 0.00011 0.00248 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 0.00070 0.00123 15 4YZ -0.00061 0.00000 0.00000 0.00000 0.00123 16 2 H 1S 0.00473 -0.00037 0.00000 0.00000 -0.01410 17 2S 0.00434 0.00317 0.00000 0.00000 -0.01010 18 3PX 0.00000 0.00000 -0.00035 -0.00062 0.00000 19 3PY 0.00004 0.00024 0.00000 0.00000 0.00043 20 3PZ 0.00019 -0.00115 0.00000 0.00000 -0.00030 21 3 H 1S -0.00568 -0.00037 0.00694 0.01221 0.00705 22 2S -0.00312 0.00317 0.00497 0.00875 0.00505 23 3PX -0.00044 -0.00020 0.00010 0.00017 0.00045 24 3PY 0.00005 -0.00012 0.00026 0.00045 -0.00035 25 3PZ -0.00003 -0.00115 0.00015 0.00026 0.00015 26 4 H 1S -0.00568 -0.00037 -0.00694 -0.01221 0.00705 27 2S -0.00312 0.00317 -0.00497 -0.00875 0.00505 28 3PX 0.00044 0.00020 0.00010 0.00017 -0.00045 29 3PY 0.00005 -0.00012 -0.00026 -0.00045 -0.00035 30 3PZ -0.00003 -0.00115 -0.00015 -0.00026 0.00015 16 17 18 19 20 16 2 H 1S 0.20923 17 2S 0.12817 0.09060 18 3PX 0.00000 0.00000 0.00031 19 3PY -0.01057 -0.00474 0.00000 0.00084 20 3PZ 0.00280 0.00067 0.00000 -0.00013 0.00064 21 3 H 1S -0.03250 -0.04496 -0.00609 -0.00323 -0.00230 22 2S -0.04496 -0.03340 -0.00436 0.00052 -0.00298 23 3PX -0.00025 -0.00263 -0.00008 -0.00044 -0.00009 24 3PY 0.00689 0.00352 -0.00023 -0.00047 0.00010 25 3PZ -0.00230 -0.00298 -0.00013 0.00003 0.00054 26 4 H 1S -0.03250 -0.04496 0.00609 -0.00323 -0.00230 27 2S -0.04496 -0.03340 0.00436 0.00052 -0.00298 28 3PX 0.00025 0.00263 -0.00008 0.00044 0.00009 29 3PY 0.00689 0.00352 0.00023 -0.00047 0.00010 30 3PZ -0.00230 -0.00298 0.00013 0.00003 0.00054 21 22 23 24 25 21 3 H 1S 0.20923 22 2S 0.12817 0.09060 23 3PX 0.00915 0.00410 0.00070 24 3PY 0.00529 0.00237 0.00023 0.00044 25 3PZ 0.00280 0.00067 0.00011 0.00006 0.00064 26 4 H 1S -0.03250 -0.04496 0.00584 -0.00366 -0.00230 27 2S -0.04496 -0.03340 0.00173 -0.00404 -0.00298 28 3PX -0.00584 -0.00173 -0.00066 -0.00011 -0.00004 29 3PY -0.00366 -0.00404 0.00011 0.00011 -0.00012 30 3PZ -0.00230 -0.00298 0.00004 -0.00012 0.00054 26 27 28 29 30 26 4 H 1S 0.20923 27 2S 0.12817 0.09060 28 3PX -0.00915 -0.00410 0.00070 29 3PY 0.00529 0.00237 -0.00023 0.00044 30 3PZ 0.00280 0.00067 -0.00011 0.00006 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06079 2 2S -0.02623 0.39054 3 2PX 0.00000 0.00000 0.45299 4 2PY 0.00000 0.00000 0.00000 0.45299 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.66010 6 3S -0.03416 0.33421 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11330 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11330 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28555 10 4XX -0.00069 -0.00325 0.00000 0.00000 0.00000 11 4YY -0.00069 -0.00325 0.00000 0.00000 0.00000 12 4ZZ -0.00034 -0.01289 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 -0.00171 0.02724 0.00000 0.08255 0.00905 17 2S -0.00016 0.00080 0.00000 0.03577 0.00438 18 3PX 0.00000 0.00000 0.00171 0.00000 0.00000 19 3PY -0.00035 0.00426 0.00000 0.00270 0.00121 20 3PZ -0.00006 0.00080 0.00000 0.00090 0.00165 21 3 H 1S -0.00171 0.02724 0.06191 0.02064 0.00905 22 2S -0.00016 0.00080 0.02683 0.00894 0.00438 23 3PX -0.00026 0.00320 0.00067 0.00178 0.00091 24 3PY -0.00009 0.00107 0.00178 0.00018 0.00030 25 3PZ -0.00006 0.00080 0.00068 0.00023 0.00165 26 4 H 1S -0.00171 0.02724 0.06191 0.02064 0.00905 27 2S -0.00016 0.00080 0.02683 0.00894 0.00438 28 3PX -0.00026 0.00320 0.00067 0.00178 0.00091 29 3PY -0.00009 0.00107 0.00178 0.00018 0.00030 30 3PZ -0.00006 0.00080 0.00068 0.00023 0.00165 6 7 8 9 10 6 3S 0.52330 7 3PX 0.00000 0.10508 8 3PY 0.00000 0.00000 0.10508 9 3PZ 0.00000 0.00000 0.00000 0.46047 10 4XX -0.00245 0.00000 0.00000 0.00000 0.00053 11 4YY -0.00245 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.01994 0.00000 0.00000 0.00000 0.00004 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 0.03590 0.00000 0.06826 0.01132 -0.00130 17 2S -0.01179 0.00000 0.04760 0.00994 -0.00211 18 3PX 0.00000 0.00136 0.00000 0.00000 0.00000 19 3PY 0.00261 0.00000 0.00018 0.00049 -0.00006 20 3PZ 0.00088 0.00000 0.00026 0.00319 0.00000 21 3 H 1S 0.03590 0.05120 0.01707 0.01132 0.00049 22 2S -0.01179 0.03570 0.01190 0.00994 0.00079 23 3PX 0.00196 -0.00004 0.00052 0.00037 0.00000 24 3PY 0.00065 0.00052 0.00055 0.00012 -0.00009 25 3PZ 0.00088 0.00020 0.00007 0.00319 0.00002 26 4 H 1S 0.03590 0.05120 0.01707 0.01132 0.00049 27 2S -0.01179 0.03570 0.01190 0.00994 0.00079 28 3PX 0.00196 -0.00004 0.00052 0.00037 0.00000 29 3PY 0.00065 0.00052 0.00055 0.00012 -0.00009 30 3PZ 0.00088 0.00020 0.00007 0.00319 0.00002 11 12 13 14 15 11 4YY 0.00053 12 4ZZ 0.00004 0.00248 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 0.00000 0.00123 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 16 2 H 1S 0.00223 -0.00007 0.00000 0.00000 0.00269 17 2S 0.00193 0.00122 0.00000 0.00000 0.00040 18 3PX 0.00000 0.00000 -0.00011 0.00007 0.00000 19 3PY -0.00002 -0.00005 0.00000 0.00000 0.00010 20 3PZ 0.00005 0.00007 0.00000 0.00000 -0.00006 21 3 H 1S -0.00127 -0.00007 0.00172 0.00202 0.00067 22 2S -0.00123 0.00122 0.00025 0.00030 0.00010 23 3PX -0.00011 -0.00004 0.00002 0.00002 0.00007 24 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 25 3PZ 0.00000 0.00007 0.00002 -0.00005 -0.00002 26 4 H 1S -0.00127 -0.00007 0.00172 0.00202 0.00067 27 2S -0.00123 0.00122 0.00025 0.00030 0.00010 28 3PX -0.00011 -0.00004 0.00002 0.00002 0.00007 29 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 30 3PZ 0.00000 0.00007 0.00002 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.20923 17 2S 0.08438 0.09060 18 3PX 0.00000 0.00000 0.00031 19 3PY 0.00000 0.00000 0.00000 0.00084 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00090 -0.00790 0.00010 0.00009 0.00000 22 2S -0.00790 -0.01484 0.00025 -0.00005 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00019 0.00034 0.00000 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00090 -0.00790 0.00010 0.00009 0.00000 27 2S -0.00790 -0.01484 0.00025 -0.00005 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00019 0.00034 0.00000 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20923 22 2S 0.08438 0.09060 23 3PX 0.00000 0.00000 0.00070 24 3PY 0.00000 0.00000 0.00000 0.00044 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00090 -0.00790 0.00019 0.00000 0.00000 27 2S -0.00790 -0.01484 0.00020 0.00000 0.00000 28 3PX 0.00019 0.00020 0.00003 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 0.20923 27 2S 0.08438 0.09060 28 3PX 0.00000 0.00000 0.00070 29 3PY 0.00000 0.00000 0.00000 0.00044 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99183 2 2S 0.77841 3 2PX 0.75173 4 2PY 0.75173 5 2PZ 0.99452 6 3S 0.88132 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.82083 10 4XX -0.00688 11 4YY -0.00688 12 4ZZ -0.02711 13 4XY 0.00428 14 4XZ 0.00602 15 4YZ 0.00602 16 2 H 1S 0.51254 17 2S 0.21786 18 3PX 0.00403 19 3PY 0.01204 20 3PZ 0.00832 21 3 H 1S 0.51254 22 2S 0.21786 23 3PX 0.01004 24 3PY 0.00604 25 3PZ 0.00832 26 4 H 1S 0.51254 27 2S 0.21786 28 3PX 0.01004 29 3PY 0.00604 30 3PZ 0.00832 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.697849 0.345921 0.345921 0.345921 2 H 0.345921 0.470371 -0.030748 -0.030748 3 H 0.345921 -0.030748 0.470371 -0.030748 4 H 0.345921 -0.030748 -0.030748 0.470371 Mulliken charges: 1 1 N -0.735610 2 H 0.245203 3 H 0.245203 4 H 0.245203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.457259 2 H 0.152417 3 H 0.152419 4 H 0.152419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000004 Electronic spatial extent (au): = 26.2922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5791 Tot= 1.5791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9340 YY= -5.9340 ZZ= -8.9092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9917 YY= 0.9917 ZZ= -1.9835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9222 ZZZ= -1.3605 XYY= 0.0000 XXY= -0.9222 XXZ= -0.7517 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7517 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5657 YYYY= -9.5657 ZZZZ= -9.3800 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2909 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1886 XXZZ= -3.3042 YYZZ= -3.3042 XXYZ= 0.2909 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182379308773D+01 E-N=-1.555200892520D+02 KE= 5.599142645496D+01 Symmetry A' KE= 5.339067968132D+01 Symmetry A" KE= 2.600746773638D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.302122 21.960660 2 (A1)--O -0.832725 1.821837 3 (E)--O -0.453261 1.300373 4 (E)--O -0.453261 1.300373 5 (A1)--O -0.239394 1.612469 6 (A1)--V 0.080818 1.048658 7 (E)--V 0.170707 1.043753 8 (E)--V 0.170707 1.043753 9 (E)--V 0.690365 1.668354 10 (E)--V 0.690365 1.668354 11 (A1)--V 0.716891 2.737378 12 (A1)--V 0.844827 2.451810 13 (E)--V 0.876327 2.912375 14 (E)--V 0.876327 2.912375 15 (A1)--V 1.103977 2.064711 16 (E)--V 1.436544 2.425408 17 (E)--V 1.436544 2.425408 18 (A1)--V 1.900103 2.939711 19 (A2)--V 2.063769 2.886577 20 (E)--V 2.180669 3.209436 21 (E)--V 2.180669 3.209436 22 (E)--V 2.416008 3.433090 23 (E)--V 2.416008 3.433090 24 (A1)--V 2.672075 3.586543 25 (E)--V 2.967667 3.944993 26 (E)--V 2.967667 3.944993 27 (A1)--V 3.217249 5.793498 28 (E)--V 3.403509 5.332352 29 (E)--V 3.403509 5.332352 30 (A1)--V 3.931469 8.708890 Total kinetic energy from orbitals= 5.599142645496D+01 Exact polarizability: 9.873 0.000 9.873 0.000 0.000 5.352 Approx polarizability: 11.946 0.000 11.946 0.000 0.000 6.122 ******************************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 Optimisation 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 -14.17164 2 N 1 S Val( 2S) 1.50124 -0.56605 3 N 1 S Ryd( 3S) 0.00031 1.15482 4 N 1 S Ryd( 4S) 0.00000 3.75267 5 N 1 px Val( 2p) 1.37696 -0.16190 6 N 1 px Ryd( 3p) 0.00158 0.78401 7 N 1 py Val( 2p) 1.37696 -0.16190 8 N 1 py Ryd( 3p) 0.00158 0.78401 9 N 1 pz Val( 2p) 1.88046 -0.21228 10 N 1 pz Ryd( 3p) 0.00504 0.72868 11 N 1 dxy Ryd( 3d) 0.00021 2.49260 12 N 1 dxz Ryd( 3d) 0.00118 2.18982 13 N 1 dyz Ryd( 3d) 0.00118 2.18982 14 N 1 dx2y2 Ryd( 3d) 0.00021 2.49260 15 N 1 dz2 Ryd( 3d) 0.00151 2.14334 16 H 2 S Val( 1S) 0.61513 0.14151 17 H 2 S Ryd( 2S) 0.00071 0.56991 18 H 2 px Ryd( 2p) 0.00025 2.33523 19 H 2 py Ryd( 2p) 0.00054 2.96277 20 H 2 pz Ryd( 2p) 0.00062 2.35571 21 H 3 S Val( 1S) 0.61513 0.14151 22 H 3 S Ryd( 2S) 0.00071 0.56991 23 H 3 px Ryd( 2p) 0.00046 2.80589 24 H 3 py Ryd( 2p) 0.00032 2.49212 25 H 3 pz Ryd( 2p) 0.00062 2.35571 26 H 4 S Val( 1S) 0.61513 0.14151 27 H 4 S Ryd( 2S) 0.00071 0.56991 28 H 4 px Ryd( 2p) 0.00046 2.80589 29 H 4 py Ryd( 2p) 0.00032 2.49212 30 H 4 pz Ryd( 2p) 0.00062 2.35571 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.14823 1.99982 6.13562 0.01279 8.14823 H 2 0.38274 0.00000 0.61513 0.00212 0.61726 H 3 0.38274 0.00000 0.61513 0.00212 0.61726 H 4 0.38274 0.00000 0.61513 0.00212 0.61726 ======================================================================= * Total * 0.00000 1.99982 7.98102 0.01916 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9910% of 2) Valence 7.98102 ( 99.7628% of 8) Natural Minimal Basis 9.98084 ( 99.8084% of 10) Natural Rydberg Basis 0.01916 ( 0.1916% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.50)2p( 4.63)3p( 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 9.99521 0.00479 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99539 ( 99.942% of 8) ================== ============================ Total Lewis 9.99521 ( 99.952% of 10) ----------------------------------------------------- Valence non-Lewis 0.00005 ( 0.001% of 10) Rydberg non-Lewis 0.00474 ( 0.047% of 10) ================== ============================ Total non-Lewis 0.00479 ( 0.048% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99932) BD ( 1) N 1 - H 2 ( 69.21%) 0.8319* N 1 s( 27.22%)p 2.67( 72.71%)d 0.00( 0.07%) 0.0001 0.5217 0.0042 0.0000 0.0000 0.0000 0.8156 0.0276 -0.2473 0.0029 0.0000 0.0000 -0.0239 -0.0100 -0.0028 ( 30.79%) 0.5549* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0002 0.0000 -0.0293 0.0052 2. (1.99932) BD ( 1) N 1 - H 3 ( 69.21%) 0.8319* N 1 s( 27.22%)p 2.67( 72.71%)d 0.00( 0.07%) 0.0001 0.5217 0.0042 0.0000 -0.7063 -0.0239 -0.4078 -0.0138 -0.2473 0.0029 0.0087 0.0207 0.0119 0.0050 -0.0028 ( 30.79%) 0.5549* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0002 0.0254 0.0147 0.0052 3. (1.99932) BD ( 1) N 1 - H 4 ( 69.21%) 0.8319* N 1 s( 27.22%)p 2.67( 72.71%)d 0.00( 0.07%) 0.0001 0.5217 0.0042 0.0000 0.7063 0.0239 -0.4078 -0.0138 -0.2473 0.0029 -0.0087 -0.0207 0.0119 0.0050 -0.0028 ( 30.79%) 0.5549* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0002 -0.0254 0.0147 0.0052 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99743) LP ( 1) N 1 s( 18.31%)p 4.46( 81.62%)d 0.00( 0.07%) 0.0001 0.4278 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.9020 -0.0500 0.0000 0.0000 0.0000 0.0000 -0.0272 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( 0.02%)d99.99( 99.98%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.03%)p 1.95( 0.05%)d99.99( 99.92%) 16. (0.00097) RY*( 1) H 2 s( 58.77%)p 0.70( 41.23%) 0.0042 0.7666 0.0000 0.0231 -0.6417 17. (0.00035) RY*( 2) H 2 s( 40.17%)p 1.49( 59.83%) 0.0001 0.6338 0.0000 0.1328 0.7620 18. (0.00025) 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( 1.15%)p86.33( 98.85%) 20. (0.00097) RY*( 1) H 3 s( 58.77%)p 0.70( 41.23%) 0.0042 0.7666 -0.0200 -0.0116 -0.6417 21. (0.00035) RY*( 2) H 3 s( 40.17%)p 1.49( 59.83%) 0.0001 0.6338 -0.1150 -0.0664 0.7620 22. (0.00025) 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( 1.15%)p86.33( 98.85%) 24. (0.00097) RY*( 1) H 4 s( 58.77%)p 0.70( 41.23%) 0.0042 0.7666 0.0200 -0.0116 -0.6417 25. (0.00035) RY*( 2) H 4 s( 40.17%)p 1.49( 59.83%) 0.0001 0.6338 0.1150 -0.0664 0.7620 26. (0.00025) 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( 1.15%)p86.33( 98.85%) 28. (0.00002) BD*( 1) N 1 - H 2 ( 30.79%) 0.5549* N 1 s( 27.22%)p 2.67( 72.71%)d 0.00( 0.07%) ( 69.21%) -0.8319* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00002) BD*( 1) N 1 - H 3 ( 30.79%) 0.5549* N 1 s( 27.22%)p 2.67( 72.71%)d 0.00( 0.07%) ( 69.21%) -0.8319* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00002) BD*( 1) N 1 - H 4 ( 30.79%) 0.5549* N 1 s( 27.22%)p 2.67( 72.71%)d 0.00( 0.07%) ( 69.21%) -0.8319* 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 2 108.4 90.0 106.2 90.0 2.3 -- -- -- 2. BD ( 1) N 1 - H 3 108.4 210.0 106.2 210.0 2.3 -- -- -- 3. BD ( 1) N 1 - H 4 108.4 330.0 106.2 330.0 2.3 -- -- -- 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 1.05 1.64 0.037 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.58 1.87 0.029 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.05 1.64 0.037 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.58 1.87 0.029 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.05 1.64 0.037 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.58 1.87 0.029 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99932 -0.60663 2. BD ( 1) N 1 - H 3 1.99932 -0.60663 3. BD ( 1) N 1 - H 4 1.99932 -0.60663 4. CR ( 1) N 1 1.99982 -14.17131 5. LP ( 1) N 1 1.99743 -0.28410 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.15442 7. RY*( 2) N 1 0.00000 3.75267 8. RY*( 3) N 1 0.00000 0.78169 9. RY*( 4) N 1 0.00000 0.78169 10. RY*( 5) N 1 0.00000 0.73116 11. RY*( 6) N 1 0.00000 2.49008 12. RY*( 7) N 1 0.00000 2.18720 13. RY*( 8) N 1 0.00000 2.18700 14. RY*( 9) N 1 0.00000 2.49028 15. RY*( 10) N 1 0.00000 2.14355 16. RY*( 1) H 2 0.00097 1.35216 17. RY*( 2) H 2 0.00035 1.59009 18. RY*( 3) H 2 0.00025 2.33523 19. RY*( 4) H 2 0.00000 2.93739 20. RY*( 1) H 3 0.00097 1.35216 21. RY*( 2) H 3 0.00035 1.59009 22. RY*( 3) H 3 0.00025 2.33523 23. RY*( 4) H 3 0.00000 2.93739 24. RY*( 1) H 4 0.00097 1.35216 25. RY*( 2) H 4 0.00035 1.59009 26. RY*( 3) H 4 0.00025 2.33523 27. RY*( 4) H 4 0.00000 2.93739 28. BD*( 1) N 1 - H 2 0.00002 0.48831 29. BD*( 1) N 1 - H 3 0.00002 0.48831 30. BD*( 1) N 1 - H 4 0.00002 0.48831 ------------------------------- Total Lewis 9.99521 ( 99.9521%) Valence non-Lewis 0.00005 ( 0.0005%) Rydberg non-Lewis 0.00474 ( 0.0474%) ------------------------------- 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 --- -0.0125 -0.0063 -0.0022 309.9591 309.9613 369.9004 Low frequencies --- 864.2110 1685.0379 1685.0382 Diagonal vibrational polarizability: 0.1816482 0.1816506 7.9081809 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 864.2110 1684.6613 1684.6615 Red. masses -- 1.1894 1.0726 1.0726 Frc consts -- 0.5234 1.7935 1.7935 IR Inten -- 219.4710 18.9039 18.9042 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 -0.17 -0.55 0.78 0.00 0.00 0.00 0.12 0.22 3 1 0.15 0.09 -0.55 0.10 -0.39 0.19 0.39 -0.55 -0.11 4 1 -0.15 0.09 -0.55 0.10 0.39 -0.19 -0.39 -0.55 -0.11 4 5 6 A1 E E Frequencies -- 3400.3272 3561.5354 3561.5355 Red. masses -- 1.0202 1.0942 1.0942 Frc consts -- 6.9501 8.1776 8.1776 IR Inten -- 0.0472 1.1304 1.1303 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 0.14 0.00 -0.77 0.25 0.02 0.00 0.00 3 1 0.48 0.28 0.14 -0.34 -0.18 -0.13 -0.58 -0.34 -0.22 4 1 -0.48 0.28 0.14 0.34 -0.18 -0.13 -0.58 0.34 0.22 ------------------- - 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 -- 5.99731 5.99731 10.14096 X 0.70711 0.70711 0.00000 Y -0.70711 0.70711 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.44212 14.44212 8.54099 Rotational constants (GHZ): 300.92524 300.92524 177.96556 Zero-point vibrational energy 88266.1 (Joules/Mol) 21.09609 (Kcal/Mol) Vibrational temperatures: 1243.41 2423.85 2423.85 4892.31 5124.25 (Kelvin) 5124.25 Zero-point correction= 0.033619 (Hartree/Particle) Thermal correction to Energy= 0.036518 Thermal correction to Enthalpy= 0.037462 Thermal correction to Gibbs Free Energy= 0.015561 Sum of electronic and zero-point Energies= -56.522789 Sum of electronic and thermal Energies= -56.519890 Sum of electronic and thermal Enthalpies= -56.518946 Sum of electronic and thermal Free Energies= -56.540847 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.915 6.590 46.094 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.481 Vibrational 21.138 0.628 0.172 Q Log10(Q) Ln(Q) Total Bot 0.695597D-07 -7.157643 -16.481081 Total V=0 0.202247D+09 8.305883 19.125002 Vib (Bot) 0.349536D-15 -15.456509 -35.589927 Vib (V=0) 0.101629D+01 0.007017 0.016156 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.720644D+02 1.857721 4.277561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.006414602 2 1 0.000000002 -0.009537314 -0.002138201 3 1 0.008259555 0.004768659 -0.002138201 4 1 -0.008259557 0.004768655 -0.002138201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009537314 RMS 0.005226088 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 0.66499 Y1 0.00000 0.66498 Z1 0.00000 0.00000 0.14537 X2 -0.06648 0.00000 0.00000 0.06251 Y2 0.00000 -0.37684 0.09779 0.00000 0.40452 Z2 0.00000 0.15013 -0.04846 0.00000 -0.11713 X3 -0.29925 -0.13439 -0.08469 0.00199 0.00451 Y3 -0.13439 -0.14407 -0.04889 -0.03193 -0.01384 Z3 -0.13001 -0.07506 -0.04846 0.01347 0.00967 X4 -0.29925 0.13439 0.08469 0.00199 -0.00451 Y4 0.13439 -0.14407 -0.04889 0.03193 -0.01384 Z4 0.13001 -0.07506 -0.04846 -0.01347 0.00967 Z2 X3 Y3 Z3 X4 Z2 0.05297 X3 -0.00164 0.31902 Y3 -0.01650 0.14810 0.14801 Z3 -0.00226 0.10143 0.05856 0.05297 X4 0.00164 -0.02175 0.01822 0.01511 0.31902 Y4 -0.01650 -0.01822 0.00990 0.00683 -0.14810 Z4 -0.00226 -0.01511 0.00683 -0.00226 -0.10143 Y4 Z4 Y4 0.14801 Z4 0.05856 0.05297 ITU= 0 Eigenvalues --- 0.06599 0.13824 0.13824 0.49901 0.88098 Eigenvalues --- 0.88098 Angle between quadratic step and forces= 36.08 degrees. ClnCor: largest displacement from symmetrization is 3.30D-07 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. TrRot= 0.000000 0.000000 0.038315 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 0.18316 0.00641 0.00000 0.09312 0.13144 0.31460 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.83141 -0.00954 0.00000 -0.06498 -0.06498 1.76644 Z2 -0.42736 -0.00214 0.00000 -0.08213 -0.04381 -0.47117 X3 -1.58605 0.00826 0.00000 0.05627 0.05627 -1.52978 Y3 -0.91571 0.00477 0.00000 0.03249 0.03249 -0.88322 Z3 -0.42736 -0.00214 0.00000 -0.08213 -0.04381 -0.47117 X4 1.58605 -0.00826 0.00000 -0.05627 -0.05627 1.52978 Y4 -0.91571 0.00477 0.00000 0.03249 0.03249 -0.88322 Z4 -0.42736 -0.00214 0.00000 -0.08213 -0.04381 -0.47117 Item Value Threshold Converged? Maximum Force 0.009537 0.000450 NO RMS Force 0.005226 0.000300 NO Maximum Displacement 0.131440 0.001800 NO RMS Displacement 0.054544 0.001200 NO Predicted change in Energy=-1.491629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-031|Freq|RB3LYP|6-31G(d,p)|H3N1|MD5317| 08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||NH3 Optimisation||0,1|N,0.,0.,0.096922|H,-0.0000002041,0.969142,-0. 22615|H,-0.8393014898,-0.4845711767,-0.22615|H,0.8393016939,-0.4845708 233,-0.22615||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5564081|RMSD= 2.868e-010|RMSF=5.226e-003|ZeroPoint=0.0336188|Thermal=0.0365176|Dipol e=0.,0.,-0.6212708|DipoleDeriv=-0.3273393,0.,0.,0.,-0.3273456,-0.00000 7,0.,-0.000001,-0.7170924,0.1568761,0.,0.,0.,0.0613523,0.0785832,0.,0. 1534019,0.2390235,0.0852325,-0.0413621,-0.0680534,-0.0413622,0.1329959 ,-0.0392899,-0.1328486,-0.0767007,0.239029,0.0852324,0.0413621,0.06805 34,0.0413622,0.1329959,-0.0392898,0.1328487,-0.0767006,0.239029|Polar= 9.8732617,0.,9.8732721,0.,-0.0000223,5.3522477|PG=C03V [C3(N1),3SGV(H1 )]|NImag=0||0.66498501,0.,0.66498436,0.,-0.00000226,0.14536806,-0.0664 8264,0.00000007,-0.00000002,0.06250699,0.00000007,-0.37684019,0.097790 42,-0.00000007,0.40452060,-0.00000003,0.15012690,-0.04845640,0.0000000 2,-0.11712574,0.05297481,-0.29925094,-0.13438874,-0.08468827,0.0019879 6,0.00451236,-0.00163728,0.31901714,-0.13438893,-0.14407211,-0.0488946 6,-0.03192777,-0.01384035,-0.01650042,0.14809627,0.14801045,-0.1300130 1,-0.07506291,-0.04845612,0.01347114,0.00966814,-0.00225920,0.10143386 ,0.05856289,0.05297481,-0.29925105,0.13438867,0.08468829,0.00198795,-0 .00451235,0.00163729,-0.02175449,0.01822006,0.01510842,0.31901726,0.13 438887,-0.14407200,-0.04889463,0.03192778,-0.01384033,-0.01650042,-0.0 1822007,0.00990211,0.00683228,-0.14809620,0.14801033,0.13001305,-0.075 06286,-0.04845612,-0.01347114,0.00966813,-0.00225920,-0.01510842,0.006 83228,-0.00225920,-0.10143388,0.05856285,0.05297481||0.,0.,-0.00641460 ,0.,0.00953731,0.00213820,-0.00825956,-0.00476866,0.00213820,0.0082595 6,-0.00476866,0.00213820|||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL 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 Wed May 08 17:06:17 2019.