Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5056. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlab2\Ninth NH3 Optimisation\JakeHooton_NH3_f req_631Gdp_repeat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ul trafine scf=conver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------------- JakeHooton_NH3_freq_631Gdp_repeat --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.21202 0.21311 0.00001 H 0.18543 -0.72407 0. H 0.18545 0.6817 0.81162 H 0.18541 0.6817 -0.81162 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 -0.212018 0.213111 0.000008 2 1 0 0.185429 -0.724067 -0.000004 3 1 0 0.185446 0.681703 0.811617 4 1 0 0.185405 0.681700 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017971 1.623243 0.000000 4 H 1.017970 1.623238 1.623238 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7320906 293.7302923 190.3122202 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945431176 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5577687231 A.U. after 10 cycles NFock= 10 Conv=0.75D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=969073. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.03D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.35D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 63 with 12 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79257 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 -0.16191 3 2PX 0.00146 0.10802 0.00001 0.00001 0.55313 4 2PY 0.00000 0.00000 0.37515 -0.29747 0.00000 5 2PZ 0.00000 0.00000 0.29747 0.37516 -0.00001 6 3S 0.00385 0.41232 0.00000 0.00000 -0.35251 7 3PX -0.00028 0.04823 0.00000 0.00000 0.45261 8 3PY 0.00000 0.00000 0.18056 -0.14317 0.00000 9 3PZ 0.00000 0.00000 0.14317 0.18056 -0.00001 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.00923 0.00732 -0.00275 12 4ZZ -0.00795 -0.00785 0.00923 -0.00732 -0.00275 13 4XY 0.00000 0.00000 0.02337 -0.01853 0.00000 14 4XZ 0.00000 0.00000 0.01853 0.02337 0.00000 15 4YZ 0.00000 0.00000 0.00845 0.01066 0.00000 16 2 H 1S 0.00011 0.14703 -0.22129 0.17547 0.06580 17 2S -0.00042 0.02021 -0.16437 0.13034 0.06993 18 3PX 0.00007 -0.00522 0.00539 -0.00427 0.01563 19 3PY -0.00024 0.01834 -0.00555 0.00440 0.00422 20 3PZ 0.00000 0.00000 0.00814 0.01027 0.00000 21 3 H 1S 0.00011 0.14703 0.26261 0.10391 0.06580 22 2S -0.00042 0.02021 0.19506 0.07718 0.06993 23 3PX 0.00007 -0.00522 -0.00639 -0.00253 0.01563 24 3PY 0.00012 -0.00917 0.00088 -0.01186 -0.00211 25 3PZ 0.00021 -0.01588 -0.00811 0.00384 -0.00365 26 4 H 1S 0.00011 0.14703 -0.04132 -0.27938 0.06580 27 2S -0.00042 0.02021 -0.03069 -0.20752 0.06993 28 3PX 0.00007 -0.00522 0.00101 0.00680 0.01563 29 3PY 0.00012 -0.00917 0.01175 0.00184 -0.00211 30 3PZ -0.00021 0.01588 0.00559 -0.00702 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19607 0.00000 0.00001 0.00000 -0.00001 4 2PY 0.00000 0.39632 -0.12634 0.17043 -0.30153 5 2PZ 0.00000 0.12634 0.39632 -0.30153 -0.17043 6 3S 1.81057 0.00000 -0.00001 0.00000 0.00000 7 3PX 0.47376 0.00001 0.00002 0.00002 0.00001 8 3PY 0.00000 0.95496 -0.30442 -0.53522 0.94694 9 3PZ -0.00001 0.30442 0.95496 0.94694 0.53522 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 0.00593 -0.00189 -0.05807 0.10273 12 4ZZ -0.04056 -0.00594 0.00189 0.05807 -0.10273 13 4XY 0.00000 0.01380 -0.00440 0.04246 -0.07514 14 4XZ 0.00000 0.00440 0.01380 -0.07513 -0.04247 15 4YZ 0.00000 -0.00218 -0.00685 -0.11862 -0.06705 16 2 H 1S -0.05315 0.09826 -0.03132 -0.37953 0.67149 17 2S -0.91770 1.55483 -0.49564 0.07408 -0.13106 18 3PX -0.00265 0.00513 -0.00164 -0.00785 0.01390 19 3PY 0.00815 -0.00013 0.00004 -0.00409 0.00724 20 3PZ 0.00000 0.00245 0.00767 0.04711 0.02663 21 3 H 1S -0.05315 -0.07625 -0.06943 -0.39176 -0.66443 22 2S -0.91770 -1.20666 -1.09870 0.07646 0.12968 23 3PX -0.00265 -0.00398 -0.00363 -0.00811 -0.01375 24 3PY -0.00408 0.00465 -0.00520 -0.03826 0.02739 25 3PZ -0.00706 -0.00280 0.00290 0.02697 -0.00754 26 4 H 1S -0.05315 -0.02200 0.10075 0.77129 -0.00706 27 2S -0.91770 -0.34818 1.59435 -0.15053 0.00138 28 3PX -0.00265 -0.00115 0.00526 0.01596 -0.00015 29 3PY -0.00408 0.00680 0.00155 -0.00373 0.04690 30 3PZ 0.00706 0.00396 0.00074 0.00745 0.02699 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 1 1 N 1S -0.01152 0.00000 0.00000 0.06787 -0.07921 2 2S 0.12801 0.00002 -0.00004 -0.67783 -1.49879 3 2PX -0.96690 0.00000 -0.00003 -0.07973 -0.15967 4 2PY 0.00000 -0.83693 0.29519 -0.00005 0.00000 5 2PZ 0.00002 -0.29519 -0.83693 0.00004 0.00000 6 3S 0.16742 -0.00003 0.00006 1.06780 3.94924 7 3PX 1.13534 0.00001 0.00003 -0.05472 0.74732 8 3PY 0.00000 1.46103 -0.51531 0.00008 0.00001 9 3PZ -0.00003 0.51531 1.46103 -0.00007 -0.00002 10 4XX 0.04337 0.00001 -0.00001 -0.21488 -0.04251 11 4YY 0.08155 -0.13773 0.04858 0.05897 -0.37783 12 4ZZ 0.08155 0.13773 -0.04858 0.05898 -0.37783 13 4XY 0.00000 0.12137 -0.04280 0.00001 0.00000 14 4XZ 0.00000 0.04281 0.12137 0.00000 -0.00001 15 4YZ 0.00000 0.05609 0.15904 -0.00001 0.00000 16 2 H 1S -0.00346 -0.43561 0.15367 0.64626 -0.30288 17 2S -0.20536 1.49462 -0.52719 -0.58617 -0.77973 18 3PX 0.00869 -0.07259 0.02560 -0.01077 0.08701 19 3PY -0.05280 0.13950 -0.04921 -0.11195 0.01879 20 3PZ 0.00000 -0.01209 -0.03429 0.00000 0.00000 21 3 H 1S -0.00346 0.35082 0.30045 0.64628 -0.30288 22 2S -0.20536 -1.20381 -1.03083 -0.58622 -0.77973 23 3PX 0.00870 0.05847 0.05007 -0.01077 0.08701 24 3PY 0.02640 0.03570 0.07203 0.05598 -0.00939 25 3PZ 0.04573 0.10913 0.06951 0.09696 -0.01627 26 4 H 1S -0.00345 0.08472 -0.45400 0.64632 -0.30288 27 2S -0.20536 -0.29076 1.55791 -0.58635 -0.77974 28 3PX 0.00869 0.01412 -0.07567 -0.01076 0.08701 29 3PY 0.02640 -0.01739 -0.07848 0.05598 -0.00939 30 3PZ -0.04573 -0.04137 0.12259 -0.09697 0.01627 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01946 0.00000 0.00000 4 2PY -0.01662 0.00987 0.00000 0.00000 -0.14213 5 2PZ -0.00987 -0.01662 0.00000 0.00000 -0.07091 6 3S 0.00000 -0.00001 1.92979 0.00000 0.00000 7 3PX 0.00000 0.00000 0.68224 0.00000 0.00001 8 3PY -0.13367 0.07937 0.00000 -0.00001 0.61904 9 3PZ -0.07937 -0.13367 -0.00002 -0.00001 0.30886 10 4XX 0.00001 0.00002 -0.87790 0.00000 0.00000 11 4YY 0.30759 -0.18263 0.25682 0.00001 -0.34799 12 4ZZ -0.30760 0.18261 0.25682 -0.00001 0.34798 13 4XY 0.44528 -0.26440 0.00000 0.00000 0.20245 14 4XZ 0.26438 0.44529 0.00003 0.00000 0.10101 15 4YZ -0.21090 -0.35517 0.00000 0.00000 0.20047 16 2 H 1S -0.06392 0.03795 -0.47185 -0.00001 0.46811 17 2S -0.02381 0.01414 -0.28017 0.00000 0.00471 18 3PX -0.23199 0.13775 -0.22798 0.00002 -0.31744 19 3PY -0.08829 0.05242 -0.00653 0.00000 -0.42210 20 3PZ 0.14042 0.23649 0.00000 0.58771 -0.15431 21 3 H 1S 0.06483 0.03638 -0.47185 0.00001 -0.43632 22 2S 0.02414 0.01355 -0.28017 0.00000 -0.00439 23 3PX 0.23529 0.13204 -0.22798 -0.00001 0.29587 24 3PY 0.07179 -0.23284 0.00327 0.50897 -0.36187 25 3PZ -0.14485 0.07640 0.00566 -0.29385 -0.24537 26 4 H 1S -0.00091 -0.07433 -0.47185 0.00000 -0.03179 27 2S -0.00034 -0.02768 -0.28017 0.00000 -0.00032 28 3PX -0.00329 -0.26979 -0.22798 -0.00001 0.02156 29 3PY 0.23880 0.04843 0.00326 -0.50896 -0.31316 30 3PZ 0.13642 -0.09059 -0.00565 -0.29385 -0.14770 21 22 23 24 25 V V V V V Eigenvalues -- 2.24222 2.34640 2.34640 2.79257 2.95069 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15530 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09996 0.00000 4 2PY 0.07091 0.12537 0.12313 0.00000 -0.01590 5 2PZ -0.14213 -0.12312 0.12537 0.00000 0.03277 6 3S -0.00001 0.00000 0.00000 0.40948 0.00000 7 3PX 0.00001 0.00000 0.00000 0.50872 -0.00001 8 3PY -0.30886 0.04389 0.04311 0.00000 0.16285 9 3PZ 0.61904 -0.04311 0.04389 -0.00001 -0.33567 10 4XX 0.00001 0.00002 -0.00002 0.76676 -0.00002 11 4YY 0.17362 0.24873 0.24427 -0.29376 0.28686 12 4ZZ -0.17363 -0.24875 -0.24426 -0.29376 -0.28684 13 4XY -0.10099 -0.42069 -0.41317 0.00000 0.24728 14 4XZ 0.20243 0.41315 -0.42070 -0.00003 -0.50966 15 4YZ 0.40182 0.28208 -0.28720 0.00000 0.68274 16 2 H 1S -0.23355 -0.24402 -0.23964 -0.07341 0.00364 17 2S -0.00235 0.19490 0.19141 -0.12524 0.06783 18 3PX 0.15837 -0.41960 -0.41210 -0.56269 0.16891 19 3PY 0.21060 0.02766 0.02717 -0.30778 0.04399 20 3PZ -0.30933 0.21421 -0.21810 0.00001 0.71331 21 3 H 1S -0.28862 -0.08553 0.33115 -0.07341 0.00468 22 2S -0.00290 0.06832 -0.26450 -0.12524 0.08717 23 3PX 0.19571 -0.14708 0.56944 -0.56268 0.21704 24 3PY 0.11957 -0.26119 -0.04744 0.15389 -0.59670 25 3PZ -0.36955 0.13960 0.07072 0.26656 0.27922 26 4 H 1S 0.52217 0.32955 -0.09150 -0.07341 -0.00832 27 2S 0.00525 -0.26322 0.07308 -0.12524 -0.15499 28 3PX -0.35411 0.56668 -0.15735 -0.56270 -0.38592 29 3PY 0.21723 -0.05215 -0.26029 0.15389 0.09958 30 3PZ -0.41826 -0.07326 -0.13829 -0.26653 -0.05856 26 27 28 29 30 V V V V V Eigenvalues -- 2.95069 3.19853 3.42896 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72564 0.00000 -0.00001 0.89693 3 2PX 0.00000 0.41191 0.00001 0.00002 -0.39011 4 2PY 0.03277 0.00000 0.76570 -0.34663 0.00000 5 2PZ 0.01590 -0.00001 0.34663 0.76570 0.00001 6 3S 0.00000 2.02298 0.00001 -0.00002 2.56987 7 3PX 0.00000 0.40234 0.00001 0.00002 0.18348 8 3PY -0.33567 0.00000 0.89327 -0.40438 0.00000 9 3PZ -0.16285 -0.00001 0.40439 0.89327 -0.00001 10 4XX -0.00001 -0.69944 0.00001 0.00004 -1.34712 11 4YY -0.59128 -0.11244 -0.74938 0.33925 -1.76463 12 4ZZ 0.59129 -0.11245 0.74937 -0.33929 -1.76463 13 4XY -0.50964 -0.00001 0.81065 -0.36696 0.00000 14 4XZ -0.24724 0.00002 0.36700 0.81063 -0.00001 15 4YZ 0.33125 0.00001 0.39171 0.86534 0.00000 16 2 H 1S -0.00750 -0.41679 0.94874 -0.42949 0.42437 17 2S -0.13981 -0.45541 0.58972 -0.26696 -0.38183 18 3PX -0.34810 0.28784 -0.42292 0.19146 -0.25283 19 3PY -0.09067 -0.66576 1.01029 -0.45736 0.43627 20 3PZ 0.34608 -0.00001 -0.03478 -0.07685 0.00001 21 3 H 1S 0.00690 -0.41678 -0.84633 -0.60688 0.42437 22 2S 0.12865 -0.45540 -0.52606 -0.37722 -0.38183 23 3PX 0.32031 0.28785 0.37729 0.27055 -0.25283 24 3PY 0.34342 0.33288 0.40805 0.38250 -0.21814 25 3PZ -0.29462 0.57655 0.80506 0.52539 -0.37782 26 4 H 1S 0.00060 -0.41678 -0.10242 1.03639 0.42437 27 2S 0.01116 -0.45540 -0.06366 0.64420 -0.38183 28 3PX 0.02780 0.28782 0.04565 -0.46197 -0.25281 29 3PY 0.68123 0.33287 -0.01817 -0.55900 -0.21814 30 3PZ 0.40166 -0.57656 -0.13643 0.95163 0.37783 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.04429 -0.08928 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.21145 0.45690 -0.30088 0.00000 0.00001 7 3PX 0.04941 -0.10652 0.51113 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22065 10 4XX -0.00603 -0.02163 0.03927 0.00000 0.00000 11 4YY -0.01305 -0.00618 -0.00476 -0.01128 0.00000 12 4ZZ -0.01305 -0.00618 -0.00476 0.01128 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02856 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02856 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10456 -0.27043 0.00000 17 2S 0.00179 -0.00589 0.08173 -0.20087 0.00000 18 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 19 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 21 3 H 1S -0.04860 0.10083 0.10456 0.13522 0.23420 22 2S 0.00179 -0.00589 0.08173 0.10044 0.17396 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00692 -0.00431 0.00772 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04860 0.10083 0.10455 0.13522 -0.23420 27 2S 0.00179 -0.00589 0.08172 0.10044 -0.17396 28 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58858 7 3PX -0.27933 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00001 -0.00001 0.00000 0.10620 10 4XX -0.03540 0.03302 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00324 -0.00543 0.00000 0.00009 12 4ZZ -0.00459 -0.00324 0.00543 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01374 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01374 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00627 0.00000 16 2 H 1S 0.07486 0.07374 -0.13015 0.00000 0.00180 17 2S -0.03264 0.06525 -0.09668 0.00000 0.00483 18 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 19 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 21 3 H 1S 0.07486 0.07375 0.06508 0.11272 0.00180 22 2S -0.03264 0.06526 0.04834 0.08372 0.00483 23 3PX -0.01533 0.01365 -0.00158 -0.00274 0.00129 24 3PY -0.00607 -0.00279 0.00371 -0.00403 0.00004 25 3PZ -0.01052 -0.00484 -0.00403 -0.00094 0.00006 26 4 H 1S 0.07486 0.07374 0.06508 -0.11272 0.00180 27 2S -0.03264 0.06525 0.04834 -0.08373 0.00483 28 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 29 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 30 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00398 -0.00933 -0.01684 0.00000 0.00000 17 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 18 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 19 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 21 3 H 1S -0.00600 0.00065 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00626 0.01084 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00036 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S -0.00600 0.00066 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -0.01084 -0.00494 28 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13363 0.09861 18 3PX -0.00336 -0.00091 0.00064 19 3PY 0.00995 0.00430 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02786 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03341 0.00342 -0.00015 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00753 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02786 -0.04410 0.00246 0.00395 -0.00641 27 2S -0.04410 -0.03341 0.00342 -0.00015 -0.00476 28 3PX 0.00246 0.00342 0.00050 -0.00001 0.00016 29 3PY -0.00753 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00251 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00336 -0.00091 0.00064 24 3PY -0.00497 -0.00215 0.00008 0.00046 25 3PZ -0.00861 -0.00373 0.00014 0.00020 0.00069 26 4 H 1S -0.02786 -0.04410 0.00246 0.00358 -0.00662 27 2S -0.04410 -0.03341 0.00342 0.00420 -0.00225 28 3PX 0.00246 0.00342 0.00050 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00225 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX -0.00336 -0.00091 0.00064 29 3PY -0.00497 -0.00215 0.00008 0.00046 30 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.03634 0.35433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26543 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11458 10 4XX -0.00030 -0.01376 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00393 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.01324 0.08075 0.00000 17 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 22 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 26 4 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.10620 10 4XX -0.02373 0.00000 0.00000 0.00000 0.00319 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.01593 0.06631 0.00000 0.00036 17 2S -0.02293 0.01370 0.04786 0.00000 0.00188 18 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 19 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 22 2S -0.02294 0.01370 0.01197 0.03590 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 27 2S -0.02294 0.01370 0.01197 0.03590 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 30 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S 0.00181 -0.00134 0.00386 0.00000 0.00000 17 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 19 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 21 3 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 22 2S -0.00125 0.00076 0.00015 0.00044 0.00024 23 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 24 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 25 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 26 4 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 27 2S -0.00125 0.00076 0.00015 0.00044 0.00024 28 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 29 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 30 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 22 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 27 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00064 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00000 0.00000 0.00027 27 2S -0.00844 -0.01564 0.00000 0.00000 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.96721 4 2PY 0.75595 5 2PZ 0.75595 6 3S 0.90994 7 3PX 0.77849 8 3PY 0.39489 9 3PZ 0.39489 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703106 0.337975 0.337975 0.337975 2 H 0.337975 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391079 2 H 0.130360 3 H 0.130360 4 H 0.130359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 28.4213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0651 YY= -6.1591 ZZ= -6.1591 XY= 0.3935 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9373 YY= 0.9687 ZZ= 0.9687 XY= 0.3935 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0897 YYY= -4.7066 ZZZ= -0.0002 XYY= 1.5048 XXY= -1.9319 XXZ= -0.0001 XZZ= 1.4210 YZZ= -0.5437 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7685 YYYY= -12.0499 ZZZZ= -9.7161 XXXY= 0.8716 XXXZ= 0.0000 YYYX= 0.6861 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8959 XXZZ= -3.4842 YYZZ= -3.1907 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5430 N-N= 1.189454311763D+01 E-N=-1.556686245839D+02 KE= 5.604585540451D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844661 1.812564 3 O -0.450299 1.310115 4 O -0.450298 1.310117 5 O -0.253177 1.629343 6 V 0.079853 1.024134 7 V 0.169228 1.055072 8 V 0.169228 1.055071 9 V 0.678511 1.653213 10 V 0.678512 1.653214 11 V 0.714369 2.707925 12 V 0.875555 2.900607 13 V 0.875556 2.900607 14 V 0.885536 2.592113 15 V 1.133724 2.048002 16 V 1.418783 2.413207 17 V 1.418785 2.413209 18 V 1.830507 2.869826 19 V 2.093777 2.922635 20 V 2.242217 3.248028 21 V 2.242221 3.248030 22 V 2.346398 3.392917 23 V 2.346399 3.392917 24 V 2.792573 3.726782 25 V 2.950690 3.924534 26 V 2.950693 3.924537 27 V 3.198534 5.751780 28 V 3.428963 5.351936 29 V 3.428965 5.351943 30 V 3.904612 8.821249 Total kinetic energy from orbitals= 5.604585540451D+01 Exact polarizability: 6.068 0.000 9.826 0.000 0.000 9.826 Approx polarizability: 7.117 0.000 11.922 0.000 0.000 11.922 ******************************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: JakeHooton_NH3_freq_631Gdp_repeat Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20837 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.83297 -0.21388 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.37252 -0.16298 10 N 1 pz Ryd( 3p) 0.00158 0.77568 11 N 1 dxy Ryd( 3d) 0.00163 2.29433 12 N 1 dxz Ryd( 3d) 0.00163 2.29433 13 N 1 dyz Ryd( 3d) 0.00016 2.41119 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16257 15 N 1 dz2 Ryd( 3d) 0.00060 2.32831 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00066 2.40557 19 H 2 py Ryd( 2p) 0.00053 2.93333 20 H 2 pz Ryd( 2p) 0.00034 2.31980 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00066 2.40558 24 H 3 py Ryd( 2p) 0.00039 2.47318 25 H 3 pz Ryd( 2p) 0.00048 2.77994 26 H 4 S Val( 1S) 0.62250 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00066 2.40556 29 H 4 py Ryd( 2p) 0.00039 2.47318 30 H 4 pz Ryd( 2p) 0.00048 2.77996 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11103 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 -0.2910 0.0052 0.8155 0.0277 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 0.0000 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4077 0.0138 0.7062 0.0240 0.0140 0.0243 0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 -0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2909 -0.0052 0.4077 0.0138 -0.7062 -0.0240 0.0140 -0.0243 -0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0155 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( 0.03%)p99.99( 99.97%)d 0.01( 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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 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( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.42( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 -0.0017 0.0000 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 -0.1501 0.0001 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 0.0009 0.0015 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0750 0.1300 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 -0.5000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 0.0009 -0.0015 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0750 -0.1300 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 293.0 90.0 288.7 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.9 55.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.7 145.1 55.9 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20801 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.77341 11. RY*( 6) N 1 0.00000 2.29044 12. RY*( 7) N 1 0.00000 2.29044 13. RY*( 8) N 1 0.00000 2.40939 14. RY*( 9) N 1 0.00000 2.16323 15. RY*( 10) N 1 0.00000 2.32726 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84849 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84849 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11324 25. RY*( 2) H 4 0.00045 1.84850 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94718 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48619 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.8436 -5.1182 -1.4081 -0.0006 0.0003 0.0011 Low frequencies --- 1089.3464 1693.9250 1693.9291 Diagonal vibrational polarizability: 3.3004196 0.1277142 0.1277138 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 A A Frequencies -- 1089.3464 1693.9250 1693.9291 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4303 13.5574 13.5573 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 -0.01 0.00 -0.01 -0.07 2 1 -0.53 -0.21 0.00 0.26 0.15 0.08 -0.03 -0.02 0.75 3 1 -0.53 0.11 0.18 -0.11 -0.57 0.40 0.24 -0.33 0.04 4 1 -0.53 0.11 -0.18 -0.15 -0.49 -0.38 -0.21 0.45 0.12 4 5 6 A A A Frequencies -- 3461.3526 3589.8912 3589.9210 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2512 8.2638 8.2639 IR Inten -- 1.0592 0.2698 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.08 0.01 0.00 -0.01 0.08 2 1 -0.18 0.55 0.00 0.31 -0.75 0.00 -0.04 0.11 0.02 3 1 -0.18 -0.27 -0.47 -0.19 -0.22 -0.41 -0.24 -0.31 -0.51 4 1 -0.18 -0.27 0.47 -0.12 -0.12 0.25 0.29 0.36 -0.60 ------------------- - 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 -- 6.14417 6.14421 9.48305 X 0.00001 0.00002 1.00000 Y 0.88482 -0.46594 0.00000 Z 0.46594 0.88482 -0.00002 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09690 14.09681 9.13354 Rotational constants (GHZ): 293.73209 293.73029 190.31222 Zero-point vibrational energy 90427.9 (Joules/Mol) 21.61279 (Kcal/Mol) Vibrational temperatures: 1567.32 2437.18 2437.18 4980.11 5165.05 (Kelvin) 5165.09 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015366 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855421D-07 -7.067820 -16.274257 Total V=0 0.594901D+09 8.774445 20.203906 Vib (Bot) 0.144627D-15 -15.839751 -36.472374 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214183D+03 2.330785 5.366832 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000793 -0.000000641 0.000000555 2 1 -0.000000473 0.000001866 0.000000417 3 1 -0.000000296 -0.000001133 -0.000001136 4 1 -0.000000024 -0.000000091 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000813 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 0.22812 Y1 0.00000 0.63160 Z1 0.00001 0.00000 0.63160 X2 -0.07604 0.17857 0.00000 0.07583 Y2 0.11895 -0.36067 0.00000 -0.14162 0.39660 Z2 0.00000 -0.00001 -0.06038 0.00000 0.00000 X3 -0.07605 -0.08929 -0.15465 0.00010 0.01134 Y3 -0.05948 -0.13546 -0.13003 -0.01847 -0.01796 Z3 -0.10301 -0.13003 -0.28560 -0.00243 0.00278 X4 -0.07603 -0.08928 0.15464 0.00010 0.01134 Y4 -0.05947 -0.13546 0.13004 -0.01847 -0.01796 Z4 0.10301 0.13004 -0.28562 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05983 X3 0.01479 0.07584 Y3 -0.03438 0.07081 0.14403 Z3 0.00028 0.12265 0.14583 0.31240 X4 -0.01479 0.00010 0.00714 -0.01721 0.07582 Y4 0.03438 0.00714 0.00940 -0.01858 0.07081 Z4 0.00028 0.01721 0.01858 -0.02708 -0.12264 Y4 Z4 Y4 0.14403 Z4 -0.14584 0.31242 ITU= 0 Eigenvalues --- 0.09780 0.13741 0.13741 0.55432 0.86387 Eigenvalues --- 0.86388 Angle between quadratic step and forces= 43.62 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.40066 0.00000 0.00000 0.00000 0.00000 -0.40066 Y1 0.40272 0.00000 0.00000 0.00000 0.00000 0.40272 Z1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 X2 0.35041 0.00000 0.00000 0.00000 0.00000 0.35041 Y2 -1.36829 0.00000 0.00000 0.00001 0.00001 -1.36828 Z2 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.35044 0.00000 0.00000 0.00000 0.00000 0.35044 Y3 1.28823 0.00000 0.00000 -0.00001 -0.00001 1.28823 Z3 1.53373 0.00000 0.00000 0.00000 0.00000 1.53373 X4 0.35036 0.00000 0.00000 0.00000 0.00000 0.35036 Y4 1.28823 0.00000 0.00000 0.00000 0.00000 1.28823 Z4 -1.53374 0.00000 0.00000 0.00000 0.00000 -1.53374 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.974384D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d,p)|H3N1|JRH111|14-O ct-2013|0||# freq b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connecti vity int=ultrafine scf=conver=9||JakeHooton_NH3_freq_631Gdp_repeat||0, 1|N,-0.212018,0.213111,0.000008|H,0.185429,-0.724067,-0.000004|H,0.185 446,0.681703,0.811617|H,0.185405,0.6817,-0.811621||Version=EM64W-G09Re vD.01|HF=-56.5577687|RMSD=7.492e-010|RMSF=8.127e-007|ZeroPoint=0.03444 22|Thermal=0.0373051|Dipole=0.7264566,0.0000022,-0.0000192|DipoleDeriv =-0.5554769,0.0000004,0.0000066,0.0000002,-0.3088804,0.0000004,0.00000 59,0.0000004,-0.3088803,0.1851584,0.1861338,-0.0000009,0.0937748,0.044 5919,-0.0000022,-0.0000005,-0.0000054,0.1613297,0.1851531,-0.0930683,- 0.1611996,-0.0468888,0.1321444,-0.0505491,-0.0812142,-0.0505471,0.0737 818,0.1851654,-0.093066,0.161194,-0.0468862,0.1321441,0.0505509,0.0812 088,0.0505521,0.0737687|Polar=6.0675563,-0.0000064,9.8262853,0.000093, 0.0000188,9.826259|PG=C01 [X(H3N1)]|NImag=0||0.22811698,-0.00000005,0. 63160068,0.00000841,-0.00000062,0.63159858,-0.07603851,0.17856849,0.00 000049,0.07583005,0.11894757,-0.36067233,-0.00000355,-0.14162246,0.396 59817,0.00000052,-0.00000514,-0.06038438,-0.00000059,0.00000396,0.0598 2556,-0.07604557,-0.08928713,-0.15464788,0.00010448,0.01133747,0.01478 539,0.07583693,-0.05947669,-0.13546431,-0.13003430,-0.01847392,-0.0179 6274,-0.03437886,0.07081460,0.14402608,-0.10301468,-0.13003336,-0.2855 9913,-0.00242593,0.00278184,0.00027913,0.12265227,0.14583256,0.3124044 7,-0.07603289,-0.08928131,0.15463899,0.00010399,0.01133741,-0.01478532 ,0.00010417,0.00713600,-0.01721166,0.07582474,-0.05947084,-0.13546404, 0.13003847,-0.01847211,-0.01796310,0.03438004,0.00713505,0.00940097,-0 .01858104,0.07080789,0.14402617,0.10300575,0.13003911,-0.28561507,0.00 242603,-0.00278224,0.00027969,0.01721023,0.01858059,-0.02708447,-0.122 64201,-0.14583746,0.31241986||-0.00000079,0.00000064,-0.00000056,0.000 00047,-0.00000187,-0.00000042,0.00000030,0.00000113,0.00000114,0.00000 002,0.00000009,-0.00000016|||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 18:20:26 2013.