Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5964. 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. 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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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\tk2016\3rdyearlab\TK_NH3_freq.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 frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.00005 0.00004 -0.1192 H -0.93704 0.00951 0.27822 H 0.477 0.80668 0.27814 H 0.46038 -0.81644 0.27802 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 -0.000047 0.000035 -0.119196 2 1 0 -0.937044 0.009511 0.278218 3 1 0 0.476995 0.806681 0.278136 4 1 0 0.460379 -0.816436 0.278019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017836 0.000000 3 H 1.017900 1.623264 0.000000 4 H 1.018036 1.623262 1.623202 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000047 -0.000035 -0.119196 2 1 0 0.936994 -0.013607 0.278218 3 1 0 -0.480516 -0.804588 0.278136 4 1 0 -0.456806 0.818441 0.278019 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7836947 293.7609614 190.3115364 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8950453162 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 on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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. Keep R1 ints in memory in canonical form, NReq=990014. 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) = -56.5577685155 A.U. after 10 cycles NFock= 10 Conv=0.35D-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=967932. 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 1.26D+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 4.91D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.57D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.32D-14 1.21D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30566 -0.84466 -0.45036 -0.45028 -0.25316 Alpha virt. eigenvalues -- 0.07987 0.16922 0.16927 0.67850 0.67854 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87562 0.88554 1.13368 Alpha virt. eigenvalues -- 1.41877 1.41884 1.83065 2.09376 2.24217 Alpha virt. eigenvalues -- 2.24221 2.34645 2.34668 2.79248 2.95082 Alpha virt. eigenvalues -- 2.95087 3.19870 3.42893 3.42905 3.90469 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30566 -0.84466 -0.45036 -0.45028 -0.25316 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 0.07651 2 2S 0.03460 0.41531 0.00001 0.00000 -0.16187 3 2PX 0.00000 0.00000 0.45877 -0.13699 -0.00006 4 2PY 0.00000 -0.00001 0.13699 0.45876 0.00005 5 2PZ 0.00146 0.10800 0.00005 -0.00007 0.55316 6 3S 0.00385 0.41232 0.00000 0.00002 -0.35242 7 3PX 0.00000 -0.00001 0.22077 -0.06593 -0.00005 8 3PY 0.00000 0.00000 0.06592 0.22081 0.00004 9 3PZ -0.00028 0.04822 0.00002 -0.00003 0.45266 10 4XX -0.00795 -0.00785 0.01112 -0.00386 -0.00275 11 4YY -0.00795 -0.00785 -0.01113 0.00387 -0.00276 12 4ZZ -0.00810 -0.01071 0.00000 -0.00001 0.03760 13 4XY 0.00000 0.00000 -0.00446 -0.01286 0.00000 14 4XZ 0.00000 0.00000 0.02857 -0.00853 0.00000 15 4YZ 0.00000 0.00000 0.00853 0.02857 0.00000 16 2 H 1S 0.00011 0.14707 0.26941 -0.08473 0.06578 17 2S -0.00042 0.02021 0.20005 -0.06293 0.06990 18 3PX 0.00024 -0.01834 -0.00669 0.00230 -0.00422 19 3PY 0.00000 0.00027 0.00403 0.01247 0.00006 20 3PZ 0.00007 -0.00522 -0.00656 0.00206 0.01564 21 3 H 1S 0.00011 0.14705 -0.20812 -0.19092 0.06578 22 2S -0.00042 0.02021 -0.15455 -0.14181 0.06990 23 3PX -0.00012 0.00940 0.00493 -0.01075 0.00216 24 3PY -0.00021 0.01575 -0.00902 0.00084 0.00362 25 3PZ 0.00007 -0.00522 0.00507 0.00464 0.01564 26 4 H 1S 0.00011 0.14700 -0.06132 0.27569 0.06577 27 2S -0.00042 0.02021 -0.04554 0.20479 0.06991 28 3PX -0.00012 0.00894 0.01042 0.00586 0.00205 29 3PY 0.00021 -0.01601 0.00758 -0.00465 -0.00368 30 3PZ 0.00007 -0.00521 0.00149 -0.00671 0.01564 6 7 8 9 10 V V V V V Eigenvalues -- 0.07987 0.16922 0.16927 0.67850 0.67854 1 1 N 1S -0.12779 -0.00003 0.00002 0.00002 -0.00001 2 2S 0.16741 0.00003 -0.00002 0.00004 -0.00004 3 2PX -0.00014 0.13743 -0.39258 0.06846 -0.33958 4 2PY 0.00012 -0.39260 -0.13742 -0.33954 -0.06848 5 2PZ 0.19600 0.00009 -0.00005 0.00036 -0.00027 6 3S 1.81074 0.00069 -0.00037 -0.00045 0.00034 7 3PX -0.00027 0.33115 -0.94622 -0.21490 1.06682 8 3PY 0.00022 -0.94600 -0.33121 1.06617 0.21518 9 3PZ 0.47364 0.00028 -0.00016 -0.00062 0.00048 10 4XX -0.04056 -0.00233 0.00578 0.02837 -0.11453 11 4YY -0.04056 0.00230 -0.00577 -0.02839 0.11453 12 4ZZ -0.03141 -0.00001 0.00000 0.00001 -0.00001 13 4XY 0.00000 -0.00668 -0.00267 0.13230 0.03275 14 4XZ -0.00001 0.00479 -0.01368 0.01704 -0.08460 15 4YZ 0.00000 -0.01367 -0.00479 -0.08455 -0.01706 16 2 H 1S -0.05312 -0.03549 0.09676 0.16353 -0.75380 17 2S -0.91759 -0.56189 1.53272 -0.03187 0.14639 18 3PX -0.00815 -0.00016 0.00008 -0.00099 0.00830 19 3PY 0.00012 -0.00757 -0.00277 0.05291 0.01136 20 3PZ -0.00265 -0.00185 0.00505 0.00337 -0.01561 21 3 H 1S -0.05313 -0.06612 -0.07909 0.57110 0.51837 22 2S -0.91771 -1.04642 -1.25261 -0.11135 -0.10076 23 3PX 0.00418 0.00535 -0.00438 -0.02807 0.03728 24 3PY 0.00700 -0.00310 0.00273 0.02393 -0.01574 25 3PZ -0.00265 -0.00345 -0.00413 0.01180 0.01075 26 4 H 1S -0.05318 0.10162 -0.01766 -0.73452 0.23525 27 2S -0.91795 1.60743 -0.27965 0.14367 -0.04589 28 3PX 0.00397 -0.00127 -0.00691 0.01056 0.04626 29 3PY -0.00712 -0.00055 -0.00388 0.01496 0.02290 30 3PZ -0.00265 0.00530 -0.00092 -0.01520 0.00488 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87562 0.88554 1.13368 1 1 N 1S -0.01152 -0.00033 0.00017 0.06790 -0.07920 2 2S 0.12800 0.00350 -0.00180 -0.67741 -1.49902 3 2PX 0.00029 -0.29964 0.83528 -0.00370 0.00003 4 2PY -0.00024 0.83533 0.29964 0.00346 -0.00002 5 2PZ -0.96691 0.00024 -0.00011 -0.07972 -0.15964 6 3S 0.16740 -0.00546 0.00283 1.06671 3.94975 7 3PX -0.00058 0.52310 -1.45827 0.00655 -0.00018 8 3PY 0.00050 -1.45825 -0.52311 -0.00605 0.00008 9 3PZ 1.13531 0.00052 -0.00029 -0.05484 0.74713 10 4XX 0.08159 0.05504 -0.13509 0.05979 -0.37780 11 4YY 0.08149 -0.05556 0.13536 0.05842 -0.37778 12 4ZZ 0.04336 0.00111 -0.00057 -0.21488 -0.04263 13 4XY 0.00005 0.15614 0.06387 0.00067 0.00000 14 4XZ 0.00003 0.04343 -0.12122 0.00055 0.00003 15 4YZ -0.00003 -0.12106 -0.04348 -0.00053 -0.00001 16 2 H 1S -0.00330 0.15901 -0.43080 0.64820 -0.30254 17 2S -0.20527 -0.55386 1.48239 -0.59273 -0.78020 18 3PX 0.05278 0.05192 -0.13806 0.11261 -0.01876 19 3PY -0.00075 0.03330 0.01478 -0.00149 0.00028 20 3PZ 0.00868 0.02710 -0.07213 -0.01044 0.08699 21 3 H 1S -0.00345 0.29007 0.35847 0.64691 -0.30267 22 2S -0.20528 -1.00359 -1.22580 -0.58795 -0.78002 23 3PX -0.02709 -0.07202 -0.03892 -0.05768 0.00961 24 3PY -0.04531 -0.06578 -0.11022 -0.09619 0.01609 25 3PZ 0.00868 0.04892 0.05944 -0.01068 0.08696 26 4 H 1S -0.00377 -0.45889 0.07735 0.64393 -0.30284 27 2S -0.20532 1.56637 -0.26119 -0.57747 -0.77962 28 3PX -0.02573 0.07660 0.01937 -0.05421 0.00912 29 3PY 0.04609 -0.12500 0.03890 0.09701 -0.01633 30 3PZ 0.00868 -0.07583 0.01258 -0.01121 0.08694 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41884 1.83065 2.09376 2.24217 1 1 N 1S 0.00001 -0.00001 -0.06529 0.00000 0.00004 2 2S 0.00006 -0.00006 -0.65047 0.00000 0.00007 3 2PX -0.01875 0.00466 0.00008 0.00003 0.10233 4 2PY -0.00464 -0.01878 -0.00007 0.00008 -0.12146 5 2PZ 0.00000 0.00002 -0.01940 0.00000 0.00003 6 3S -0.00019 0.00019 1.92958 0.00000 -0.00055 7 3PX -0.15093 0.03737 -0.00016 -0.00022 -0.44607 8 3PY -0.03739 -0.15088 0.00011 -0.00041 0.52885 9 3PZ -0.00002 0.00002 0.68205 0.00000 -0.00032 10 4XX -0.34314 0.10107 0.25686 -0.00017 -0.26340 11 4YY 0.34319 -0.10110 0.25686 0.00017 0.26347 12 4ZZ -0.00001 -0.00001 -0.87793 0.00000 0.00003 13 4XY 0.11682 0.39602 -0.00002 0.00037 -0.33051 14 4XZ 0.50261 -0.12458 0.00009 -0.00017 -0.14577 15 4YZ 0.12450 0.50285 -0.00007 -0.00027 0.17304 16 2 H 1S 0.07193 -0.01896 -0.47179 0.00024 0.34316 17 2S 0.02683 -0.00707 -0.28022 -0.00002 0.00368 18 3PX -0.09825 0.02998 0.00657 0.00870 0.30535 19 3PY 0.07150 0.26548 -0.00008 0.58773 -0.26532 20 3PZ 0.26087 -0.06870 -0.22805 -0.00014 -0.23251 21 3 H 1S -0.05231 -0.05284 -0.47182 -0.00048 0.17079 22 2S -0.01948 -0.01969 -0.28016 0.00003 0.00162 23 3PX 0.13065 -0.20351 -0.00338 0.50472 0.20192 24 3PY -0.16224 0.03665 -0.00557 -0.30104 -0.29968 25 3PZ -0.18997 -0.19165 -0.22801 0.00028 -0.11532 26 4 H 1S -0.01952 0.07170 -0.47189 0.00024 -0.51357 27 2S -0.00725 0.02667 -0.28000 0.00000 -0.00500 28 3PX 0.21852 0.11138 -0.00314 -0.51321 0.28301 29 3PY 0.15290 -0.05124 0.00557 -0.28625 -0.37231 30 3PZ -0.07100 0.26044 -0.22797 -0.00014 0.34826 21 22 23 24 25 V V V V V Eigenvalues -- 2.24221 2.34645 2.34668 2.79248 2.95082 1 1 N 1S 0.00000 -0.00003 -0.00002 0.00259 0.00001 2 2S 0.00001 -0.00006 -0.00003 -0.15512 -0.00007 3 2PX -0.12131 -0.05195 -0.16796 0.00004 0.03153 4 2PY -0.10233 0.16783 -0.05200 -0.00002 0.01822 5 2PZ -0.00001 0.00004 0.00002 0.10006 -0.00012 6 3S 0.00002 0.00041 0.00024 0.40923 -0.00021 7 3PX 0.52935 -0.01828 -0.05835 -0.00031 -0.32274 8 3PY 0.44601 0.05896 -0.01804 0.00026 -0.18733 9 3PZ 0.00004 0.00011 0.00008 0.50861 -0.00018 10 4XX 0.28588 0.11747 0.32832 -0.29334 0.55359 11 4YY -0.28590 -0.11762 -0.32846 -0.29405 -0.55344 12 4ZZ 0.00002 0.00004 0.00006 0.76669 -0.00026 13 4XY -0.30419 0.37890 -0.13588 0.00029 -0.40926 14 4XZ 0.17278 0.17434 0.56355 -0.00051 -0.48988 15 4YZ 0.14576 -0.56320 0.17447 0.00037 -0.28438 16 2 H 1S -0.39498 -0.10593 -0.32557 -0.07329 0.00720 17 2S -0.00439 0.08453 0.25971 -0.12520 0.13342 18 3PX -0.35934 -0.01613 -0.03570 0.30785 -0.08078 19 3PY -0.22108 -0.29064 0.09521 -0.00491 0.40929 20 3PZ 0.26818 -0.18215 -0.55910 -0.56246 0.33193 21 3 H 1S 0.49454 -0.22869 0.25451 -0.07332 -0.00727 22 2S 0.00526 0.18260 -0.20316 -0.12520 -0.13590 23 3PX -0.32508 0.20842 0.16055 -0.15721 0.28537 24 3PY -0.32514 -0.09438 -0.12977 -0.26462 -0.27292 25 3PZ -0.33559 -0.39330 0.43720 -0.56268 -0.33817 26 4 H 1S -0.09959 0.33430 0.07087 -0.07337 0.00019 27 2S -0.00088 -0.26731 -0.05666 -0.12527 0.00274 28 3PX -0.25318 -0.07377 0.25694 -0.14971 0.69305 29 3PY -0.24407 0.00228 0.15272 0.26878 0.38457 30 3PZ 0.06734 0.57549 0.12188 -0.56292 0.00665 26 27 28 29 30 V V V V V Eigenvalues -- 2.95087 3.19870 3.42893 3.42905 3.90469 1 1 N 1S -0.00002 -0.20403 -0.00016 -0.00008 -0.43094 2 2S 0.00010 0.72595 0.00104 0.00049 0.89671 3 2PX -0.01821 -0.00042 0.32980 0.77357 -0.00014 4 2PY 0.03125 0.00035 -0.77306 0.32994 0.00014 5 2PZ 0.00025 0.41184 0.00057 0.00027 -0.39012 6 3S 0.00054 2.02307 0.00163 0.00075 2.56986 7 3PX 0.18734 -0.00087 0.38469 0.90202 -0.00006 8 3PY -0.32289 0.00072 -0.90174 0.38473 0.00005 9 3PZ 0.00046 0.40216 0.00042 0.00019 0.18343 10 4XX -0.35464 -0.11263 0.35543 0.74153 -1.76504 11 4YY 0.35422 -0.11225 -0.35601 -0.74184 -1.76446 12 4ZZ 0.00066 -0.69977 -0.00040 -0.00019 -1.34697 13 4XY -0.63885 -0.00028 0.85705 -0.41065 -0.00022 14 4XZ 0.28438 -0.00069 0.34899 0.81861 -0.00012 15 4YZ -0.49019 0.00057 -0.81795 0.34911 0.00011 16 2 H 1S -0.00440 -0.41628 -0.42301 -0.95238 0.42484 17 2S -0.08025 -0.45500 -0.26298 -0.59187 -0.38192 18 3PX 0.06229 0.66502 0.45153 1.01334 -0.43645 19 3PY 0.67914 -0.00985 0.07033 -0.04879 0.00637 20 3PZ -0.19942 0.28781 0.18861 0.42441 -0.25302 21 3 H 1S -0.00417 -0.41668 -0.61344 0.84195 0.42460 22 2S -0.07577 -0.45531 -0.38135 0.52318 -0.38187 23 3PX -0.62055 -0.34097 -0.39345 0.41714 0.22371 24 3PY 0.31290 -0.57162 -0.52598 0.79498 0.37471 25 3PZ -0.18814 0.28779 0.27350 -0.37508 -0.25287 26 4 H 1S 0.00828 -0.41749 1.03509 0.10984 0.42416 27 2S 0.15542 -0.45590 0.64332 0.06823 -0.38175 28 3PX 0.03726 -0.32473 0.54508 -0.01620 0.21259 29 3PY -0.09425 0.58212 -0.95827 -0.14295 -0.38095 30 3PZ 0.38649 0.28790 -0.46117 -0.04886 -0.25264 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12241 0.39976 3 2PX -0.00001 0.00002 0.45848 4 2PY 0.00001 -0.00002 0.00001 0.45846 5 2PZ 0.04428 -0.08926 0.00000 0.00000 0.63530 6 3S -0.21142 0.45683 0.00003 -0.00002 -0.30081 7 3PX -0.00001 0.00001 0.22063 -0.00001 -0.00003 8 3PY 0.00000 -0.00001 -0.00001 0.22066 0.00002 9 3PZ 0.04941 -0.10651 -0.00003 0.00002 0.51120 10 4XX -0.01305 -0.00618 0.01126 -0.00049 -0.00476 11 4YY -0.01305 -0.00618 -0.01127 0.00050 -0.00477 12 4ZZ -0.00603 -0.02162 0.00000 0.00000 0.03926 13 4XY 0.00000 0.00000 -0.00057 -0.01302 0.00000 14 4XZ 0.00000 0.00000 0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02855 0.00000 16 2 H 1S -0.04862 0.10087 0.27040 -0.00393 0.10458 17 2S 0.00178 -0.00587 0.20079 -0.00293 0.08172 18 3PX 0.00718 -0.01385 -0.00677 0.00028 -0.00863 19 3PY -0.00010 0.00020 0.00028 0.01255 0.00013 20 3PZ 0.00462 -0.00939 -0.00658 0.00010 0.01617 21 3 H 1S -0.04862 0.10085 -0.13866 -0.23219 0.10454 22 2S 0.00178 -0.00588 -0.10296 -0.17245 0.08170 23 3PX -0.00368 0.00710 0.00747 -0.00851 0.00442 24 3PY -0.00616 0.01189 -0.00851 -0.00170 0.00741 25 3PZ 0.00462 -0.00939 0.00337 0.00565 0.01617 26 4 H 1S -0.04860 0.10082 -0.13180 0.23616 0.10448 27 2S 0.00178 -0.00588 -0.09790 0.17543 0.08167 28 3PX -0.00350 0.00675 0.00796 0.00823 0.00420 29 3PY 0.00627 -0.01209 0.00823 -0.00219 -0.00753 30 3PZ 0.00461 -0.00939 0.00320 -0.00574 0.01617 6 7 8 9 10 6 3S 0.58844 7 3PX 0.00003 0.10617 8 3PY -0.00002 -0.00001 0.10621 9 3PZ -0.27929 -0.00004 0.00003 0.41445 10 4XX -0.00459 0.00542 -0.00024 -0.00324 0.00054 11 4YY -0.00459 -0.00542 0.00024 -0.00325 -0.00001 12 4ZZ -0.03539 0.00000 0.00000 0.03301 0.00009 13 4XY 0.00000 -0.00027 -0.00627 0.00000 0.00000 14 4XZ 0.00000 0.01374 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.01374 0.00000 -0.00003 16 2 H 1S 0.07491 0.13012 -0.00189 0.07375 0.00398 17 2S -0.03261 0.09662 -0.00141 0.06524 0.00424 18 3PX -0.01215 -0.00326 0.00013 -0.00559 0.00014 19 3PY 0.00018 0.00013 0.00604 0.00008 -0.00001 20 3PZ -0.01532 -0.00317 0.00005 0.01365 -0.00017 21 3 H 1S 0.07489 -0.06672 -0.11175 0.07373 -0.00583 22 2S -0.03262 -0.04955 -0.08300 0.06523 -0.00304 23 3PX 0.00623 0.00359 -0.00410 0.00286 0.00004 24 3PY 0.01043 -0.00410 -0.00082 0.00480 -0.00047 25 3PZ -0.01532 0.00162 0.00272 0.01365 0.00007 26 4 H 1S 0.07488 -0.06344 0.11367 0.07371 -0.00616 27 2S -0.03261 -0.04712 0.08444 0.06523 -0.00329 28 3PX 0.00592 0.00383 0.00396 0.00272 0.00004 29 3PY -0.01061 0.00396 -0.00106 -0.00488 0.00047 30 3PZ -0.01532 0.00154 -0.00276 0.01365 0.00008 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ -0.00070 0.00000 -0.00004 0.00178 15 4YZ 0.00003 0.00000 -0.00081 0.00000 0.00178 16 2 H 1S -0.00933 0.00180 -0.00022 0.01684 -0.00024 17 2S -0.00564 0.00483 -0.00017 0.01251 -0.00018 18 3PX 0.00047 0.00007 0.00000 -0.00042 0.00002 19 3PY 0.00000 0.00000 -0.00036 0.00002 0.00078 20 3PZ 0.00016 0.00129 0.00001 -0.00041 0.00001 21 3 H 1S 0.00048 0.00180 0.00677 -0.00864 -0.01446 22 2S 0.00165 0.00483 0.00503 -0.00641 -0.01074 23 3PX -0.00035 -0.00004 0.00023 0.00047 -0.00053 24 3PY -0.00006 -0.00006 0.00006 -0.00053 -0.00011 25 3PZ -0.00008 0.00129 -0.00016 0.00021 0.00035 26 4 H 1S 0.00083 0.00179 -0.00654 -0.00821 0.01471 27 2S 0.00190 0.00483 -0.00486 -0.00610 0.01092 28 3PX -0.00034 -0.00004 -0.00024 0.00050 0.00051 29 3PY 0.00006 0.00006 0.00005 0.00051 -0.00014 30 3PZ -0.00009 0.00129 0.00016 0.00020 -0.00036 16 17 18 19 20 16 2 H 1S 0.21143 17 2S 0.13360 0.09855 18 3PX -0.00995 -0.00430 0.00081 19 3PY 0.00014 0.00006 -0.00001 0.00034 20 3PZ -0.00336 -0.00091 0.00016 0.00000 0.00064 21 3 H 1S -0.02788 -0.04410 -0.00404 -0.00635 0.00246 22 2S -0.04410 -0.03340 0.00008 -0.00476 0.00342 23 3PX 0.00753 0.00401 -0.00048 -0.00022 -0.00014 24 3PY 0.00010 -0.00257 -0.00048 -0.00004 0.00007 25 3PZ 0.00246 0.00342 0.00001 0.00016 0.00050 26 4 H 1S -0.02787 -0.04410 -0.00385 0.00647 0.00246 27 2S -0.04410 -0.03341 0.00022 0.00476 0.00342 28 3PX 0.00752 0.00408 -0.00046 0.00024 -0.00014 29 3PY -0.00032 0.00246 0.00050 -0.00006 -0.00007 30 3PZ 0.00246 0.00342 0.00001 -0.00016 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13361 0.09858 23 3PX 0.00510 0.00221 0.00047 24 3PY 0.00854 0.00369 0.00020 0.00069 25 3PZ -0.00336 -0.00091 -0.00008 -0.00013 0.00064 26 4 H 1S -0.02786 -0.04410 -0.00348 0.00668 0.00246 27 2S -0.04410 -0.03342 -0.00417 0.00231 0.00342 28 3PX -0.00367 -0.00423 0.00015 0.00012 0.00013 29 3PY -0.00657 -0.00218 -0.00014 -0.00068 0.00009 30 3PZ 0.00246 0.00342 0.00013 -0.00009 0.00050 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13364 0.09862 28 3PX 0.00485 0.00210 0.00045 29 3PY -0.00869 -0.00376 -0.00020 0.00070 30 3PZ -0.00336 -0.00091 -0.00008 0.00014 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39976 3 2PX 0.00000 0.00000 0.45848 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63530 6 3S -0.03634 0.35428 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11457 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11459 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26546 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 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 0.02606 0.08075 0.00002 0.01325 17 2S 0.00014 -0.00248 0.03602 0.00001 0.00622 18 3PX -0.00034 0.00408 0.00205 0.00000 0.00164 19 3PY 0.00000 0.00000 0.00000 0.00185 0.00000 20 3PZ -0.00009 0.00117 0.00125 0.00000 0.00108 21 3 H 1S -0.00165 0.02605 0.02123 0.05953 0.01324 22 2S 0.00014 -0.00248 0.00947 0.02656 0.00621 23 3PX -0.00009 0.00107 0.00022 0.00168 0.00043 24 3PY -0.00025 0.00301 0.00168 0.00031 0.00121 25 3PZ -0.00009 0.00117 0.00033 0.00092 0.00108 26 4 H 1S -0.00165 0.02603 0.01918 0.06157 0.01322 27 2S 0.00014 -0.00248 0.00856 0.02748 0.00621 28 3PX -0.00008 0.00097 0.00032 0.00157 0.00039 29 3PY -0.00026 0.00311 0.00157 0.00043 0.00125 30 3PZ -0.00009 0.00117 0.00030 0.00095 0.00108 6 7 8 9 10 6 3S 0.58844 7 3PX 0.00000 0.10617 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.00000 0.00000 0.00000 0.41445 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02372 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 0.03038 0.06628 0.00001 0.01594 0.00181 17 2S -0.02292 0.04783 0.00001 0.01370 0.00187 18 3PX 0.00239 0.00009 0.00000 0.00064 -0.00004 19 3PY 0.00000 0.00000 0.00145 0.00000 0.00000 20 3PZ 0.00128 0.00036 0.00000 0.00263 0.00005 21 3 H 1S 0.03037 0.01743 0.04888 0.01593 -0.00131 22 2S -0.02292 0.01258 0.03528 0.01369 -0.00120 23 3PX 0.00063 0.00061 0.00048 0.00017 0.00000 24 3PY 0.00176 0.00048 -0.00004 0.00047 -0.00011 25 3PZ 0.00128 0.00009 0.00027 0.00263 -0.00001 26 4 H 1S 0.03036 0.01575 0.05057 0.01591 -0.00134 27 2S -0.02291 0.01137 0.03651 0.01369 -0.00129 28 3PX 0.00057 0.00068 0.00045 0.00015 0.00000 29 3PY 0.00182 0.00045 -0.00004 0.00048 -0.00011 30 3PZ 0.00128 0.00009 0.00027 0.00263 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S -0.00134 0.00036 0.00000 0.00386 0.00000 17 2S -0.00213 0.00188 0.00000 0.00059 0.00000 18 3PX -0.00006 -0.00002 0.00000 0.00011 0.00000 19 3PY 0.00000 0.00000 -0.00011 0.00000 0.00011 20 3PZ -0.00001 0.00008 0.00000 -0.00006 0.00000 21 3 H 1S 0.00018 0.00036 0.00161 0.00102 0.00285 22 2S 0.00070 0.00188 0.00025 0.00015 0.00043 23 3PX -0.00010 0.00000 -0.00002 0.00001 0.00009 24 3PY -0.00001 -0.00001 0.00001 0.00009 0.00002 25 3PZ 0.00002 0.00008 0.00003 -0.00002 -0.00005 26 4 H 1S 0.00031 0.00036 0.00151 0.00092 0.00294 27 2S 0.00081 0.00188 0.00023 0.00014 0.00045 28 3PX -0.00009 0.00000 -0.00002 0.00002 0.00009 29 3PY -0.00001 -0.00001 0.00001 0.00009 0.00002 30 3PZ 0.00002 0.00008 0.00003 -0.00001 -0.00005 16 17 18 19 20 16 2 H 1S 0.21143 17 2S 0.08794 0.09855 18 3PX 0.00000 0.00000 0.00081 19 3PY 0.00000 0.00000 0.00000 0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00014 0.00013 0.00000 22 2S -0.00844 -0.01564 -0.00001 0.00028 0.00000 23 3PX 0.00027 0.00042 0.00002 0.00001 0.00000 24 3PY 0.00000 -0.00015 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00014 0.00014 0.00000 27 2S -0.00844 -0.01564 -0.00002 0.00029 0.00000 28 3PX 0.00027 0.00042 0.00002 0.00001 0.00000 29 3PY 0.00001 -0.00015 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08796 0.09858 23 3PX 0.00000 0.00000 0.00047 24 3PY 0.00000 0.00000 0.00000 0.00069 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00000 0.00027 0.00000 27 2S -0.00844 -0.01565 -0.00001 0.00028 0.00000 28 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00027 0.00026 0.00000 0.00004 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.08798 0.09862 28 3PX 0.00000 0.00000 0.00045 29 3PY 0.00000 0.00000 0.00000 0.00070 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79167 3 2PX 0.75599 4 2PY 0.75595 5 2PZ 0.96726 6 3S 0.90986 7 3PX 0.39485 8 3PY 0.39491 9 3PZ 0.77856 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00868 16 2 H 1S 0.51684 17 2S 0.21960 18 3PX 0.01165 19 3PY 0.00449 20 3PZ 0.00837 21 3 H 1S 0.51682 22 2S 0.21965 23 3PX 0.00637 24 3PY 0.00977 25 3PZ 0.00837 26 4 H 1S 0.51676 27 2S 0.21975 28 3PX 0.00618 29 3PY 0.00995 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703047 0.338021 0.338009 0.337987 2 H 0.338021 0.487664 -0.032364 -0.032368 3 H 0.338009 -0.032364 0.487704 -0.032376 4 H 0.337987 -0.032368 -0.032376 0.487764 Mulliken charges: 1 1 N -0.717065 2 H 0.239046 3 H 0.239026 4 H 0.238993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391205 2 H 0.130434 3 H 0.130407 4 H 0.130364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0003 Z= 1.8461 Tot= 1.8461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1584 YY= -6.1591 ZZ= -8.7226 XY= 0.0001 XZ= 0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8549 YY= 0.8543 ZZ= -1.7093 XY= 0.0001 XZ= 0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7679 YYY= 0.0339 ZZZ= 1.6138 XYY= -0.7683 XXY= -0.0336 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8492 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7150 YYYY= -9.7158 ZZZZ= -9.7122 XXXY= 0.0004 XXXZ= 0.3113 YYYX= 0.0000 YYYZ= 0.0135 ZZZX= 0.0003 ZZZY= -0.0002 XXYY= -3.2382 XXZZ= -3.2732 YYZZ= -3.2735 XXYZ= -0.0137 YYXZ= -0.3111 ZZXY= 0.0001 N-N= 1.189504531619D+01 E-N=-1.556697632882D+02 KE= 5.604602203509D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305658 21.960785 2 O -0.844664 1.812601 3 O -0.450356 1.310201 4 O -0.450280 1.310102 5 O -0.253156 1.629322 6 V 0.079869 1.024119 7 V 0.169224 1.055074 8 V 0.169271 1.054922 9 V 0.678497 1.653228 10 V 0.678545 1.653211 11 V 0.714374 2.707929 12 V 0.875549 2.900571 13 V 0.875622 2.900708 14 V 0.885536 2.592083 15 V 1.133675 2.047998 16 V 1.418772 2.413211 17 V 1.418841 2.413279 18 V 1.830646 2.869985 19 V 2.093765 2.922633 20 V 2.242173 3.248071 21 V 2.242215 3.247844 22 V 2.346448 3.392835 23 V 2.346679 3.393455 24 V 2.792478 3.726688 25 V 2.950820 3.924680 26 V 2.950869 3.924698 27 V 3.198702 5.752304 28 V 3.428931 5.351830 29 V 3.429053 5.352721 30 V 3.904690 8.820994 Total kinetic energy from orbitals= 5.604602203509D+01 Exact polarizability: 9.825 0.000 9.826 -0.001 0.000 6.066 Approx polarizability: 11.920 -0.001 11.921 -0.001 0.001 7.114 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 frequency 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 -14.16805 2 N 1 S Val( 2S) 1.53294 -0.57731 3 N 1 S Ryd( 3S) 0.00043 1.20834 4 N 1 S Ryd( 4S) 0.00000 3.73006 5 N 1 px Val( 2p) 1.37252 -0.16295 6 N 1 px Ryd( 3p) 0.00158 0.77569 7 N 1 py Val( 2p) 1.37253 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77567 9 N 1 pz Val( 2p) 1.83305 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73497 11 N 1 dxy Ryd( 3d) 0.00016 2.41152 12 N 1 dxz Ryd( 3d) 0.00163 2.29445 13 N 1 dyz Ryd( 3d) 0.00163 2.29403 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41122 15 N 1 dz2 Ryd( 3d) 0.00193 2.07983 16 H 2 S Val( 1S) 0.62249 0.13612 17 H 2 S Ryd( 2S) 0.00093 0.57851 18 H 2 px Ryd( 2p) 0.00053 2.93344 19 H 2 py Ryd( 2p) 0.00034 2.32005 20 H 2 pz Ryd( 2p) 0.00066 2.40572 21 H 3 S Val( 1S) 0.62249 0.13604 22 H 3 S Ryd( 2S) 0.00093 0.57856 23 H 3 px Ryd( 2p) 0.00039 2.48124 24 H 3 py Ryd( 2p) 0.00048 2.77216 25 H 3 pz Ryd( 2p) 0.00066 2.40559 26 H 4 S Val( 1S) 0.62250 0.13589 27 H 4 S Ryd( 2S) 0.00093 0.57867 28 H 4 px Ryd( 2p) 0.00038 2.46555 29 H 4 py Ryd( 2p) 0.00049 2.78762 30 H 4 pz Ryd( 2p) 0.00066 2.40535 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 H 2 0.37505 0.00000 0.62249 0.00246 0.62495 H 3 0.37505 0.00000 0.62249 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 ( 99.7316% 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 9.99429 0.00571 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 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 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( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.8153 0.0277 -0.0118 -0.0004 0.2910 -0.0051 -0.0003 0.0281 -0.0004 0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0289 0.0004 -0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 -0.4181 -0.0142 -0.7001 -0.0238 0.2909 -0.0051 0.0077 -0.0144 -0.0241 -0.0041 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0148 0.0248 -0.0072 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 -0.3975 -0.0135 0.7122 0.0241 0.2907 -0.0052 -0.0074 -0.0137 0.0245 -0.0046 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0141 -0.0253 -0.0072 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( 25.37%)p 2.94( 74.54%)d 0.00( 0.10%) 0.0001 0.5035 -0.0120 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.8619 0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.21( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.75%)p 0.37( 27.25%) 0.0038 0.8529 0.0016 -0.0001 0.5220 17. (0.00045) RY*( 2) H 2 s( 26.62%)p 2.76( 73.38%) -0.0017 0.5159 0.1502 -0.0030 -0.8434 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0147 0.9999 -0.0006 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.75%)p 0.37( 27.25%) 0.0038 0.8530 -0.0007 -0.0016 0.5220 21. (0.00045) RY*( 2) H 3 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.0755 -0.1297 -0.8434 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 -0.8587 0.5125 -0.0013 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.75%)p 0.37( 27.25%) 0.0038 0.8529 -0.0008 0.0017 0.5220 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5159 -0.0723 0.1314 -0.8434 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.8733 -0.4872 -0.0007 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( 24.88%)p 3.02( 75.04%)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( 24.87%)p 3.02( 75.04%)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 67.0 359.2 71.3 359.2 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 67.0 239.1 71.3 239.2 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 67.0 119.2 71.3 119.2 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 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 -0.60427 2. BD ( 1) N 1 - H 3 1.99909 -0.60421 3. BD ( 1) N 1 - H 4 1.99909 -0.60412 4. CR ( 1) N 1 1.99982 -14.16765 5. LP ( 1) N 1 1.99721 -0.31750 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73006 8. RY*( 3) N 1 0.00000 0.77342 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73749 11. RY*( 6) N 1 0.00000 2.40949 12. RY*( 7) N 1 0.00000 2.29055 13. RY*( 8) N 1 0.00000 2.29036 14. RY*( 9) N 1 0.00000 2.40942 15. RY*( 10) N 1 0.00000 2.08124 16. RY*( 1) H 2 0.00112 1.11364 17. RY*( 2) H 2 0.00045 1.84810 18. RY*( 3) H 2 0.00034 2.31992 19. RY*( 4) H 2 0.00000 2.94744 20. RY*( 1) H 3 0.00112 1.11352 21. RY*( 2) H 3 0.00045 1.84821 22. RY*( 3) H 3 0.00034 2.31988 23. RY*( 4) H 3 0.00000 2.94732 24. RY*( 1) H 4 0.00112 1.11361 25. RY*( 2) H 4 0.00045 1.84812 26. RY*( 3) H 4 0.00034 2.31979 27. RY*( 4) H 4 0.00000 2.94704 28. BD*( 1) N 1 - H 2 0.00000 0.48647 29. BD*( 1) N 1 - H 3 0.00000 0.48634 30. BD*( 1) N 1 - H 4 0.00000 0.48606 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- 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 --- -41.0309 -10.5736 -0.0011 -0.0004 0.0015 19.6249 Low frequencies --- 1089.0806 1693.8797 1694.2403 Diagonal vibrational polarizability: 0.1277362 0.1277909 3.3047195 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 -- 1089.0800 1693.8797 1694.2402 Red. masses -- 1.1800 1.0645 1.0644 Frc consts -- 0.8246 1.7995 1.8002 IR Inten -- 145.5491 13.5646 13.5661 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.02 -0.06 0.00 0.06 0.02 0.00 2 1 0.21 0.00 -0.53 0.05 0.73 -0.07 0.14 -0.20 -0.25 3 1 -0.11 -0.18 -0.53 -0.51 0.19 -0.18 -0.41 0.36 0.18 4 1 -0.10 0.18 -0.53 0.24 -0.03 0.25 -0.62 -0.39 0.07 4 5 6 A A A Frequencies -- 3461.5533 3589.3625 3590.8234 Red. masses -- 1.0272 1.0883 1.0884 Frc consts -- 7.2520 8.2613 8.2683 IR Inten -- 1.0553 0.2702 0.2642 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 -0.03 0.07 0.00 0.07 0.03 0.00 2 1 -0.54 0.01 -0.18 0.28 0.02 0.11 -0.70 0.02 -0.29 3 1 0.28 0.47 -0.18 -0.26 -0.40 0.19 -0.29 -0.51 0.24 4 1 0.27 -0.48 -0.18 0.36 -0.64 -0.30 -0.03 0.11 0.05 ------------------- - 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 -- 6.14310 6.14357 9.48309 X 1.00000 0.00005 0.00002 Y -0.00005 1.00000 -0.00002 Z -0.00002 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09938 14.09829 9.13350 Rotational constants (GHZ): 293.78369 293.76096 190.31154 Zero-point vibrational energy 90431.3 (Joules/Mol) 21.61361 (Kcal/Mol) Vibrational temperatures: 1566.94 2437.11 2437.63 4980.40 5164.29 (Kelvin) 5166.39 Zero-point correction= 0.034443 (Hartree/Particle) Thermal correction to Energy= 0.037306 Thermal correction to Enthalpy= 0.038251 Thermal correction to Gibbs Free Energy= 0.015367 Sum of electronic and zero-point Energies= -56.523325 Sum of electronic and thermal Energies= -56.520462 Sum of electronic and thermal Enthalpies= -56.519518 Sum of electronic and thermal Free Energies= -56.542401 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.410 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 21.633 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.854125D-07 -7.068478 -16.275773 Total V=0 0.594823D+09 8.774388 20.203774 Vib (Bot) 0.144428D-15 -15.840349 -36.473752 Vib (V=0) 0.100581D+01 0.002517 0.005796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214154D+03 2.330725 5.366693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000113907 -0.000102673 -0.000046957 2 1 -0.000081739 0.000009999 0.000053123 3 1 0.000004269 0.000047496 0.000021880 4 1 -0.000036438 0.000045178 -0.000028046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113907 RMS 0.000059325 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 0.63191 Y1 0.00021 0.63144 Z1 -0.00020 0.00019 0.22804 X2 -0.36085 0.00304 0.11909 0.39679 Y2 0.00304 -0.06040 -0.00122 -0.00342 0.05985 Z2 0.17874 -0.00183 -0.07605 -0.14178 0.00145 X3 -0.13823 -0.13164 -0.06055 -0.01829 -0.03418 Y3 -0.13162 -0.28294 -0.10242 0.00297 0.00060 Z3 -0.09091 -0.15374 -0.07603 0.01150 0.01468 X4 -0.13282 0.12840 -0.05833 -0.01765 0.03456 Y4 0.12838 -0.28810 0.10345 -0.00260 -0.00005 Z4 -0.08763 0.15538 -0.07595 0.01119 -0.01491 Z2 X3 Y3 Z3 X4 Z2 0.07584 X3 -0.01851 0.14712 Y3 -0.00224 0.14761 0.30943 Z3 0.00011 0.07210 0.12194 0.07582 X4 -0.01845 0.00940 -0.01896 0.00731 0.14107 Y4 0.00261 0.01821 -0.02709 0.01713 -0.14400 Z4 0.00011 0.00696 -0.01728 0.00010 0.06947 Y4 Z4 Y4 0.31524 Z4 -0.12320 0.07574 ITU= 0 Eigenvalues --- 0.09777 0.13741 0.13746 0.55434 0.86358 Eigenvalues --- 0.86439 Angle between quadratic step and forces= 45.29 degrees. Linear search not attempted -- first point. TrRot= 0.000046 -0.000031 -0.000048 0.000000 -0.000018 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00009 0.00011 0.00000 0.00010 0.00015 0.00006 Y1 0.00007 -0.00010 0.00000 -0.00007 -0.00010 -0.00004 Z1 -0.22525 -0.00005 0.00000 -0.00012 -0.00016 -0.22541 X2 -1.77076 -0.00008 0.00000 -0.00003 0.00000 -1.77075 Y2 0.01797 0.00001 0.00000 0.00007 0.00003 0.01801 Z2 0.52576 0.00005 0.00000 0.00018 0.00010 0.52585 X3 0.90139 0.00000 0.00000 -0.00011 -0.00008 0.90131 Y3 1.52441 0.00005 0.00000 0.00010 0.00006 1.52447 Z3 0.52560 0.00002 0.00000 0.00011 0.00008 0.52568 X4 0.86999 -0.00004 0.00000 -0.00011 -0.00007 0.86992 Y4 -1.54284 0.00005 0.00000 0.00004 0.00001 -1.54284 Z4 0.52538 -0.00003 0.00000 0.00002 -0.00001 0.52537 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.415889D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RB3LYP|6-31G(d,p)|H3N1|TK2016|10-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N H3 frequency||0,1|N,-0.000047,0.000035,-0.119196|H,-0.937044,0.009511, 0.278218|H,0.476995,0.806681,0.278136|H,0.460379,-0.816436,0.278019||V ersion=EM64W-G09RevD.01|State=1-A|HF=-56.5577685|RMSD=3.547e-010|RMSF= 5.932e-005|ZeroPoint=0.0344435|Thermal=0.0373064|Dipole=0.0001484,-0.0 001044,0.7263251|DipoleDeriv=-0.308988,-0.000051,-0.0000337,-0.0000535 ,-0.3088648,0.0000263,0.0000493,-0.0000445,-0.5557631,0.0447467,0.0011 904,0.0937753,0.0011834,0.1613192,-0.0009578,0.1860497,-0.0019009,0.18 52358,0.1310991,-0.0511338,-0.0477099,-0.0511088,0.074865,-0.0807154,- 0.0946895,-0.1601954,0.1852573,0.1331421,0.0499944,-0.0460317,0.049978 8,0.0726807,0.0816468,-0.0914095,0.1621408,0.18527|Polar=9.8252968,-0. 0004994,9.826079,0.0005367,-0.0004173,6.0660892|PG=C01 [X(H3N1)]|NImag =0||0.63190643,0.00020868,0.63143840,-0.00020039,0.00019213,0.22803509 ,-0.36085470,0.00303745,0.11908668,0.39679134,0.00303639,-0.06039811,- 0.00122159,-0.00341670,0.05984599,0.17874244,-0.00182759,-0.07605491,- 0.14177778,0.00144840,0.07583791,-0.13823189,-0.13164139,-0.06055400,- 0.01828706,-0.03418351,-0.01851087,0.14712199,-0.13162422,-0.28293845, -0.10242266,0.00297440,0.00060014,-0.00223569,0.14761013,0.30943294,-0 .09091123,-0.15374414,-0.07602873,0.01149683,0.01467957,0.00010685,0.0 7210215,0.12193605,0.07581878,-0.13281984,0.12839526,-0.05833229,-0.01 764958,0.03456382,-0.01845380,0.00939695,-0.01896031,0.00731225,0.1410 7247,0.12837915,-0.28810185,0.10345212,-0.00259515,-0.00004802,0.00261 488,0.01821476,-0.02709463,0.01712852,-0.14399876,0.31524450,-0.087630 83,0.15537959,-0.07595145,0.01119427,-0.01490637,0.00011015,0.00696272 ,-0.01727770,0.00010310,0.06947384,-0.12319552,0.07573820||-0.00011391 ,0.00010267,0.00004696,0.00008174,-0.00001000,-0.00005312,-0.00000427, -0.00004750,-0.00002188,0.00003644,-0.00004518,0.00002805|||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:12:48 2018.