Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6652. 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 22-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- nh3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.14664 H 0. -1.19619 0.27001 H -1.03593 0.5981 0.27001 H 1.03593 0.5981 0.27001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2667 estimate D2E/DX2 ! ! R2 R(1,3) 1.2667 estimate D2E/DX2 ! ! R3 R(1,4) 1.2667 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.7374 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7374 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.7374 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.6579 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.146637 2 1 0 0.000000 -1.196191 0.270008 3 1 0 -1.035932 0.598096 0.270008 4 1 0 1.035932 0.598096 0.270008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.266675 0.000000 3 H 1.266675 2.071864 0.000000 4 H 1.266675 2.071864 2.071864 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.124994 2 1 0 0.000000 1.196191 -0.291652 3 1 0 -1.035932 -0.598096 -0.291652 4 1 0 1.035932 -0.598096 -0.291652 --------------------------------------------------------------------- Rotational constants (GHZ): 194.7691454 194.7691454 116.8179392 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.5393739251 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.67D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.4624725339 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0216 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36526 -0.76083 -0.39580 -0.39580 -0.24202 Alpha virt. eigenvalues -- -0.00159 0.08516 0.08516 0.67743 0.73301 Alpha virt. eigenvalues -- 0.73301 0.73620 0.78953 0.78953 1.04562 Alpha virt. eigenvalues -- 1.48859 1.48859 1.73013 1.84454 1.84454 Alpha virt. eigenvalues -- 1.99981 2.19035 2.19035 2.38956 2.51290 Alpha virt. eigenvalues -- 2.51290 2.76303 3.16477 3.16477 3.72529 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.36526 -0.76083 -0.39580 -0.39580 -0.24202 1 1 N 1S 0.99296 -0.20504 0.00000 0.00000 -0.07333 2 2S 0.03373 0.44193 0.00000 0.00000 0.15584 3 2PX 0.00000 0.00000 0.00000 0.44705 0.00000 4 2PY 0.00000 0.00000 0.44705 0.00000 0.00000 5 2PZ -0.00133 -0.08010 0.00000 0.00000 0.54988 6 3S 0.00302 0.48304 0.00000 0.00000 0.35253 7 3PX 0.00000 0.00000 0.00000 0.24858 0.00000 8 3PY 0.00000 0.00000 0.24858 0.00000 0.00000 9 3PZ 0.00052 -0.04658 0.00000 0.00000 0.43658 10 4XX -0.00787 -0.00244 -0.01099 0.00000 -0.00063 11 4YY -0.00787 -0.00244 0.01099 0.00000 -0.00063 12 4ZZ -0.00779 -0.01293 0.00000 0.00000 -0.03098 13 4XY 0.00000 0.00000 0.00000 -0.01269 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02308 0.00000 15 4YZ 0.00000 0.00000 -0.02308 0.00000 0.00000 16 2 H 1S 0.00022 0.10547 0.26431 0.00000 -0.08321 17 2S -0.00020 0.03219 0.25930 0.00000 -0.12651 18 3PX 0.00000 0.00000 0.00000 0.00822 0.00000 19 3PY -0.00012 -0.01334 -0.01313 0.00000 0.00394 20 3PZ 0.00002 0.00405 0.00597 0.00000 0.01210 21 3 H 1S 0.00022 0.10547 -0.13215 -0.22890 -0.08321 22 2S -0.00020 0.03219 -0.12965 -0.22456 -0.12651 23 3PX 0.00011 0.01155 -0.00925 -0.00779 -0.00342 24 3PY 0.00006 0.00667 0.00288 -0.00925 -0.00197 25 3PZ 0.00002 0.00405 -0.00298 -0.00517 0.01210 26 4 H 1S 0.00022 0.10547 -0.13215 0.22890 -0.08321 27 2S -0.00020 0.03219 -0.12965 0.22456 -0.12651 28 3PX -0.00011 -0.01155 0.00925 -0.00779 0.00342 29 3PY 0.00006 0.00667 0.00288 0.00925 -0.00197 30 3PZ 0.00002 0.00405 -0.00298 0.00517 0.01210 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.00159 0.08516 0.08516 0.67743 0.73301 1 1 N 1S -0.12038 0.00000 0.00000 0.01387 0.00000 2 2S 0.21015 0.00000 0.00000 -0.22940 0.00000 3 2PX 0.00000 0.00000 0.47924 0.00000 -0.03355 4 2PY 0.00000 -0.47924 0.00000 0.00000 0.00000 5 2PZ -0.27204 0.00000 0.00000 0.70356 0.00000 6 3S 1.10300 0.00000 0.00000 0.76338 0.00000 7 3PX 0.00000 0.00000 0.77066 0.00000 -0.06301 8 3PY 0.00000 -0.77066 0.00000 0.00000 0.00000 9 3PZ -0.38897 0.00000 0.00000 -0.75528 0.00000 10 4XX -0.03298 -0.01172 0.00000 0.04614 0.00000 11 4YY -0.03298 0.01172 0.00000 0.04614 0.00000 12 4ZZ -0.01492 0.00000 0.00000 -0.07794 0.00000 13 4XY 0.00000 0.00000 0.01353 0.00000 -0.18462 14 4XZ 0.00000 0.00000 -0.00704 0.00000 -0.10496 15 4YZ 0.00000 0.00704 0.00000 0.00000 0.00000 16 2 H 1S -0.13236 0.16884 0.00000 0.49729 0.00000 17 2S -0.66696 1.06300 0.00000 -0.61827 0.00000 18 3PX 0.00000 0.00000 0.01092 0.00000 -0.06652 19 3PY -0.00953 0.01248 0.00000 0.04237 0.00000 20 3PZ -0.00144 -0.00846 0.00000 -0.00955 0.00000 21 3 H 1S -0.13236 -0.08442 0.14622 0.49729 -0.83391 22 2S -0.66696 -0.53150 0.92059 -0.61827 0.87703 23 3PX 0.00825 0.01014 -0.00663 -0.03670 -0.03299 24 3PY 0.00476 -0.00507 -0.01014 -0.02119 0.01936 25 3PZ -0.00144 0.00423 -0.00733 -0.00955 0.01174 26 4 H 1S -0.13236 -0.08442 -0.14622 0.49729 0.83391 27 2S -0.66696 -0.53150 -0.92059 -0.61827 -0.87703 28 3PX -0.00825 -0.01014 -0.00663 0.03670 -0.03299 29 3PY 0.00476 -0.00507 0.01014 -0.02119 -0.01936 30 3PZ -0.00144 0.00423 0.00733 -0.00955 -0.01174 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.73301 0.73620 0.78953 0.78953 1.04562 1 1 N 1S 0.00000 0.03167 0.00000 0.00000 -0.05541 2 2S 0.00000 -0.45429 0.00000 0.00000 -1.47616 3 2PX 0.00000 0.00000 -0.97742 0.00000 0.00000 4 2PY 0.03355 0.00000 0.00000 -0.97742 0.00000 5 2PZ 0.00000 -0.67768 0.00000 0.00000 0.17984 6 3S 0.00000 0.79350 0.00000 0.00000 3.09893 7 3PX 0.00000 0.00000 1.60962 0.00000 0.00000 8 3PY 0.06301 0.00000 0.00000 1.60962 0.00000 9 3PZ 0.00000 0.75370 0.00000 0.00000 -0.52097 10 4XX 0.15988 -0.01936 0.00000 0.02505 -0.37340 11 4YY -0.15988 -0.01936 0.00000 -0.02505 -0.37340 12 4ZZ 0.00000 -0.14096 0.00000 0.00000 -0.12836 13 4XY 0.00000 0.00000 0.02893 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00776 0.00000 0.00000 15 4YZ 0.10496 0.00000 0.00000 0.00776 0.00000 16 2 H 1S -0.96292 0.44763 0.00000 0.07150 -0.25250 17 2S 1.01270 -0.39371 0.00000 -0.92309 -0.50805 18 3PX 0.00000 0.00000 0.05136 0.00000 0.00000 19 3PY 0.02181 0.01496 0.00000 0.09694 0.01080 20 3PZ 0.01356 0.03291 0.00000 -0.01869 -0.06653 21 3 H 1S 0.48146 0.44763 -0.06192 -0.03575 -0.25250 22 2S -0.50635 -0.39371 0.79942 0.46154 -0.50805 23 3PX -0.01936 -0.01295 0.08554 0.01973 -0.00935 24 3PY 0.05534 -0.00748 0.01973 0.06276 -0.00540 25 3PZ -0.00678 0.03291 0.01619 0.00935 -0.06653 26 4 H 1S 0.48146 0.44763 0.06192 -0.03575 -0.25250 27 2S -0.50635 -0.39371 -0.79942 0.46154 -0.50805 28 3PX 0.01936 0.01295 0.08554 -0.01973 0.00935 29 3PY 0.05534 -0.00748 -0.01973 0.06276 -0.00540 30 3PZ -0.00678 0.03291 -0.01619 0.00935 -0.06653 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.48859 1.48859 1.73013 1.84454 1.84454 1 1 N 1S 0.00000 0.00000 -0.00440 0.00000 0.00000 2 2S 0.00000 0.00000 0.41223 0.00000 0.00000 3 2PX 0.00000 -0.04513 0.00000 0.00000 0.28609 4 2PY -0.04513 0.00000 0.00000 0.28609 0.00000 5 2PZ 0.00000 0.00000 -0.12373 0.00000 0.00000 6 3S 0.00000 0.00000 -0.58704 0.00000 0.00000 7 3PX 0.00000 0.15982 0.00000 0.00000 -0.33862 8 3PY 0.15982 0.00000 0.00000 -0.33862 0.00000 9 3PZ 0.00000 0.00000 0.32421 0.00000 0.00000 10 4XX -0.38422 0.00000 -0.35157 0.44541 0.00000 11 4YY 0.38422 0.00000 -0.35157 -0.44541 0.00000 12 4ZZ 0.00000 0.00000 0.81894 0.00000 0.00000 13 4XY 0.00000 -0.44366 0.00000 0.00000 0.51432 14 4XZ 0.00000 0.59955 0.00000 0.00000 0.41214 15 4YZ 0.59955 0.00000 0.00000 0.41214 0.00000 16 2 H 1S -0.07646 0.00000 0.24586 0.48384 0.00000 17 2S -0.01589 0.00000 0.01238 -0.22823 0.00000 18 3PX 0.00000 -0.25747 0.00000 0.00000 0.15181 19 3PY 0.09179 0.00000 0.07556 0.41843 0.00000 20 3PZ 0.31449 0.00000 -0.24435 0.01841 0.00000 21 3 H 1S 0.03823 0.06622 0.24586 -0.24192 -0.41902 22 2S 0.00795 0.01376 0.01238 0.11411 0.19765 23 3PX 0.15123 0.00447 -0.06543 0.11545 0.35178 24 3PY -0.17015 0.15123 -0.03778 0.21846 0.11545 25 3PZ -0.15724 -0.27235 -0.24435 -0.00920 -0.01594 26 4 H 1S 0.03823 -0.06622 0.24586 -0.24192 0.41902 27 2S 0.00795 -0.01376 0.01238 0.11411 -0.19765 28 3PX -0.15123 0.00447 0.06543 -0.11545 0.35178 29 3PY -0.17015 -0.15123 -0.03778 0.21846 -0.11545 30 3PZ -0.15724 0.27235 -0.24435 -0.00920 0.01594 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.99981 2.19035 2.19035 2.38956 2.51290 1 1 N 1S 0.00000 0.00000 0.00000 -0.02113 0.00000 2 2S 0.00000 0.00000 0.00000 -0.11803 0.00000 3 2PX 0.00000 -0.05044 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.05044 0.00000 0.07745 5 2PZ 0.00000 0.00000 0.00000 0.08477 0.00000 6 3S 0.00000 0.00000 0.00000 0.43944 0.00000 7 3PX 0.00000 0.40025 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.40025 0.00000 -0.33165 9 3PZ 0.00000 0.00000 0.00000 -0.44460 0.00000 10 4XX 0.00000 0.00000 -0.05654 -0.23166 -0.43517 11 4YY 0.00000 0.00000 0.05654 -0.23166 0.43517 12 4ZZ 0.00000 0.00000 0.00000 0.42108 0.00000 13 4XY 0.00000 0.06528 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.35456 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.35456 0.00000 0.45679 16 2 H 1S 0.00000 0.00000 -0.00321 -0.02861 0.02967 17 2S 0.00000 0.00000 0.20085 -0.12749 0.13175 18 3PX 0.57794 -0.43329 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.11540 0.28954 -0.13899 20 3PZ 0.00000 0.00000 0.66667 0.50565 -0.31207 21 3 H 1S 0.00000 -0.00278 0.00160 -0.02861 -0.01484 22 2S 0.00000 0.17394 -0.10042 -0.12749 -0.06588 23 3PX -0.28897 -0.19487 -0.13765 -0.25075 -0.35447 24 3PY 0.50051 0.13765 0.35381 -0.14477 0.47497 25 3PZ 0.00000 0.57735 -0.33333 0.50565 0.15604 26 4 H 1S 0.00000 0.00278 0.00160 -0.02861 -0.01484 27 2S 0.00000 -0.17394 -0.10042 -0.12749 -0.06588 28 3PX -0.28897 -0.19487 0.13765 0.25075 0.35447 29 3PY -0.50051 -0.13765 0.35381 -0.14477 0.47497 30 3PZ 0.00000 -0.57735 -0.33333 0.50565 0.15604 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.51290 2.76303 3.16477 3.16477 3.72529 1 1 N 1S 0.00000 -0.20608 0.00000 0.00000 -0.39806 2 2S 0.00000 0.03771 0.00000 0.00000 1.35885 3 2PX 0.07745 0.00000 0.00000 0.16799 0.00000 4 2PY 0.00000 0.00000 0.16799 0.00000 0.00000 5 2PZ 0.00000 -0.08742 0.00000 0.00000 0.10909 6 3S 0.00000 2.05227 0.00000 0.00000 1.90553 7 3PX -0.33165 0.00000 0.00000 0.85362 0.00000 8 3PY 0.00000 0.00000 0.85362 0.00000 0.00000 9 3PZ 0.00000 -0.38760 0.00000 0.00000 -0.08174 10 4XX 0.00000 -0.11375 -0.69091 0.00000 -1.49543 11 4YY 0.00000 -0.11375 0.69091 0.00000 -1.49543 12 4ZZ 0.00000 -0.92477 0.00000 0.00000 -1.27209 13 4XY -0.50250 0.00000 0.00000 -0.79779 0.00000 14 4XZ 0.45679 0.00000 0.00000 -0.58136 0.00000 15 4YZ 0.00000 0.00000 -0.58136 0.00000 0.00000 16 2 H 1S 0.00000 -0.18151 -0.40968 0.00000 0.11756 17 2S 0.00000 -0.44238 -0.51902 0.00000 -0.20653 18 3PX 0.67963 0.00000 0.00000 -0.05542 0.00000 19 3PY 0.00000 0.58528 0.89696 0.00000 -0.28478 20 3PZ 0.00000 -0.21613 -0.32135 0.00000 0.12647 21 3 H 1S -0.02570 -0.18151 0.20484 0.35479 0.11756 22 2S -0.11410 -0.44238 0.25951 0.44948 -0.20653 23 3PX 0.06567 -0.50686 0.41239 0.65887 0.24663 24 3PY -0.35447 -0.29264 0.18268 0.41239 0.14239 25 3PZ 0.27026 -0.21613 0.16067 0.27829 0.12647 26 4 H 1S 0.02570 -0.18151 0.20484 -0.35479 0.11756 27 2S 0.11410 -0.44238 0.25951 -0.44948 -0.20653 28 3PX 0.06567 0.50686 -0.41239 0.65887 -0.24663 29 3PY 0.35447 -0.29264 0.18268 -0.41239 0.14239 30 3PZ -0.27026 -0.21613 0.16067 -0.27829 0.12647 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06679 2 2S -0.13709 0.44145 3 2PX 0.00000 0.00000 0.39971 4 2PY 0.00000 0.00000 0.00000 0.39971 5 2PZ -0.05045 0.10051 0.00000 0.00000 0.61758 6 3S -0.24380 0.53702 0.00000 0.00000 0.31031 7 3PX 0.00000 0.00000 0.22226 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22226 0.00000 9 3PZ -0.04390 0.09494 0.00000 0.00000 0.48759 10 4XX -0.01453 -0.00288 0.00000 -0.00982 -0.00028 11 4YY -0.01453 -0.00288 0.00000 0.00982 -0.00028 12 4ZZ -0.00562 -0.02161 0.00000 0.00000 -0.03198 13 4XY 0.00000 0.00000 -0.01134 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02063 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02063 0.00000 16 2 H 1S -0.03061 0.06730 0.00000 0.23632 -0.10841 17 2S 0.00497 -0.01099 0.00000 0.23184 -0.14429 18 3PX 0.00000 0.00000 0.00735 0.00000 0.00000 19 3PY 0.00465 -0.01057 0.00000 -0.01174 0.00648 20 3PZ -0.00340 0.00735 0.00000 0.00533 0.01266 21 3 H 1S -0.03061 0.06730 -0.20466 -0.11816 -0.10841 22 2S 0.00497 -0.01099 -0.20078 -0.11592 -0.14429 23 3PX -0.00402 0.00915 -0.00697 -0.00827 -0.00561 24 3PY -0.00232 0.00528 -0.00827 0.00258 -0.00324 25 3PZ -0.00340 0.00735 -0.00462 -0.00267 0.01266 26 4 H 1S -0.03061 0.06730 0.20466 -0.11816 -0.10841 27 2S 0.00497 -0.01099 0.20078 -0.11592 -0.14429 28 3PX 0.00402 -0.00915 -0.00697 0.00827 0.00561 29 3PY -0.00232 0.00528 0.00827 0.00258 -0.00324 30 3PZ -0.00340 0.00735 0.00462 -0.00267 0.01266 6 7 8 9 10 6 3S 0.71523 7 3PX 0.00000 0.12359 8 3PY 0.00000 0.00000 0.12359 9 3PZ 0.26281 0.00000 0.00000 0.38554 10 4XX -0.00285 0.00000 -0.00546 -0.00033 0.00038 11 4YY -0.00285 0.00000 0.00546 -0.00033 -0.00010 12 4ZZ -0.03438 0.00000 0.00000 -0.02585 0.00022 13 4XY 0.00000 -0.00631 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01147 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01147 0.00000 0.00051 16 2 H 1S 0.04322 0.00000 0.13140 -0.08248 -0.00622 17 2S -0.05810 0.00000 0.12892 -0.11346 -0.00569 18 3PX 0.00000 0.00409 0.00000 0.00000 0.00000 19 3PY -0.01010 0.00000 -0.00653 0.00469 0.00035 20 3PZ 0.01244 0.00000 0.00297 0.01019 -0.00017 21 3 H 1S 0.04322 -0.11380 -0.06570 -0.08248 0.00249 22 2S -0.05810 -0.11165 -0.06446 -0.11346 0.00286 23 3PX 0.00875 -0.00387 -0.00460 -0.00406 0.00015 24 3PY 0.00505 -0.00460 0.00143 -0.00234 -0.00009 25 3PZ 0.01244 -0.00257 -0.00148 0.01019 0.00003 26 4 H 1S 0.04322 0.11380 -0.06570 -0.08248 0.00249 27 2S -0.05810 0.11165 -0.06446 -0.11346 0.00286 28 3PX -0.00875 -0.00387 0.00460 0.00406 -0.00015 29 3PY 0.00505 0.00460 0.00143 -0.00234 -0.00009 30 3PZ 0.01244 0.00257 -0.00148 0.01019 0.00003 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00022 0.00238 13 4XY 0.00000 0.00000 0.00032 14 4XZ 0.00000 0.00000 0.00059 0.00107 15 4YZ -0.00051 0.00000 0.00000 0.00000 0.00107 16 2 H 1S 0.00539 0.00243 0.00000 0.00000 -0.01220 17 2S 0.00570 0.00701 0.00000 0.00000 -0.01197 18 3PX 0.00000 0.00000 -0.00021 -0.00038 0.00000 19 3PY -0.00023 0.00010 0.00000 0.00000 0.00061 20 3PZ 0.00010 -0.00085 0.00000 0.00000 -0.00028 21 3 H 1S -0.00332 0.00243 0.00581 0.01057 0.00610 22 2S -0.00284 0.00701 0.00570 0.01037 0.00598 23 3PX -0.00026 -0.00009 0.00020 0.00036 0.00043 24 3PY 0.00003 -0.00005 0.00023 0.00043 -0.00013 25 3PZ -0.00010 -0.00085 0.00013 0.00024 0.00014 26 4 H 1S -0.00332 0.00243 -0.00581 -0.01057 0.00610 27 2S -0.00284 0.00701 -0.00570 -0.01037 0.00598 28 3PX 0.00026 0.00009 0.00020 0.00036 -0.00043 29 3PY 0.00003 -0.00005 -0.00023 -0.00043 -0.00013 30 3PZ -0.00010 -0.00085 -0.00013 -0.00024 0.00014 16 17 18 19 20 16 2 H 1S 0.17581 17 2S 0.16491 0.16856 18 3PX 0.00000 0.00000 0.00014 19 3PY -0.01041 -0.00867 0.00000 0.00073 20 3PZ 0.00199 0.00029 0.00000 -0.00017 0.00040 21 3 H 1S -0.03376 -0.04069 -0.00376 0.00000 -0.00274 22 2S -0.04069 -0.03316 -0.00369 0.00155 -0.00435 23 3PX -0.00188 -0.00319 -0.00013 -0.00009 -0.00010 24 3PY 0.00326 0.00242 -0.00015 -0.00027 0.00004 25 3PZ -0.00274 -0.00435 -0.00008 0.00007 0.00029 26 4 H 1S -0.03376 -0.04069 0.00376 0.00000 -0.00274 27 2S -0.04069 -0.03316 0.00369 0.00155 -0.00435 28 3PX 0.00188 0.00319 -0.00013 0.00009 0.00010 29 3PY 0.00326 0.00242 0.00015 -0.00027 0.00004 30 3PZ -0.00274 -0.00435 0.00008 0.00007 0.00029 21 22 23 24 25 21 3 H 1S 0.17581 22 2S 0.16491 0.16856 23 3PX 0.00902 0.00750 0.00058 24 3PY 0.00520 0.00433 0.00026 0.00028 25 3PZ 0.00199 0.00029 0.00015 0.00008 0.00040 26 4 H 1S -0.03376 -0.04069 0.00188 -0.00326 -0.00274 27 2S -0.04069 -0.03316 0.00051 -0.00397 -0.00435 28 3PX -0.00188 -0.00051 -0.00034 0.00003 0.00001 29 3PY -0.00326 -0.00397 -0.00003 -0.00006 -0.00011 30 3PZ -0.00274 -0.00435 -0.00001 -0.00011 0.00029 26 27 28 29 30 26 4 H 1S 0.17581 27 2S 0.16491 0.16856 28 3PX -0.00902 -0.00750 0.00058 29 3PY 0.00520 0.00433 -0.00026 0.00028 30 3PZ 0.00199 0.00029 -0.00015 0.00008 0.00040 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06679 2 2S -0.03046 0.44145 3 2PX 0.00000 0.00000 0.39971 4 2PY 0.00000 0.00000 0.00000 0.39971 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61758 6 3S -0.04190 0.41646 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11542 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11542 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.25321 10 4XX -0.00073 -0.00183 0.00000 0.00000 0.00000 11 4YY -0.00073 -0.00183 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01374 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 -0.00032 0.00843 0.00000 0.04063 0.00649 17 2S 0.00029 -0.00356 0.00000 0.04033 0.00874 18 3PX 0.00000 0.00000 0.00041 0.00000 0.00000 19 3PY -0.00004 0.00165 0.00000 0.00250 0.00061 20 3PZ -0.00001 0.00040 0.00000 0.00050 0.00029 21 3 H 1S -0.00032 0.00843 0.03047 0.01016 0.00649 22 2S 0.00029 -0.00356 0.03025 0.01008 0.00874 23 3PX -0.00003 0.00124 0.00102 0.00096 0.00045 24 3PY -0.00001 0.00041 0.00096 -0.00003 0.00015 25 3PZ -0.00001 0.00040 0.00037 0.00012 0.00029 26 4 H 1S -0.00032 0.00843 0.03047 0.01016 0.00649 27 2S 0.00029 -0.00356 0.03025 0.01008 0.00874 28 3PX -0.00003 0.00124 0.00102 0.00096 0.00045 29 3PY -0.00001 0.00041 0.00096 -0.00003 0.00015 30 3PZ -0.00001 0.00040 0.00037 0.00012 0.00029 6 7 8 9 10 6 3S 0.71523 7 3PX 0.00000 0.12359 8 3PY 0.00000 0.00000 0.12359 9 3PZ 0.00000 0.00000 0.00000 0.38554 10 4XX -0.00191 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00191 0.00000 0.00000 0.00000 -0.00003 12 4ZZ -0.02304 0.00000 0.00000 0.00000 0.00007 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 0.01259 0.00000 0.06126 0.01339 -0.00043 17 2S -0.03390 0.00000 0.06764 0.02074 -0.00164 18 3PX 0.00000 0.00069 0.00000 0.00000 0.00000 19 3PY 0.00177 0.00000 0.00090 0.00050 -0.00002 20 3PZ 0.00076 0.00000 0.00032 0.00133 0.00000 21 3 H 1S 0.01259 0.04594 0.01531 0.01339 0.00059 22 2S -0.03390 0.05073 0.01691 0.02074 0.00099 23 3PX 0.00132 0.00024 0.00061 0.00037 0.00003 24 3PY 0.00044 0.00061 0.00013 0.00012 -0.00002 25 3PZ 0.00076 0.00024 0.00008 0.00133 0.00000 26 4 H 1S 0.01259 0.04594 0.01531 0.01339 0.00059 27 2S -0.03390 0.05073 0.01691 0.02074 0.00099 28 3PX 0.00132 0.00024 0.00061 0.00037 0.00003 29 3PY 0.00044 0.00061 0.00013 0.00012 -0.00002 30 3PZ 0.00076 0.00024 0.00008 0.00133 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00007 0.00238 13 4XY 0.00000 0.00000 0.00032 14 4XZ 0.00000 0.00000 0.00000 0.00107 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 16 2 H 1S 0.00159 0.00023 0.00000 0.00000 0.00166 17 2S 0.00209 0.00208 0.00000 0.00000 0.00057 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00007 -0.00001 0.00000 0.00000 0.00013 20 3PZ 0.00002 0.00002 0.00000 0.00000 -0.00002 21 3 H 1S -0.00041 0.00023 0.00098 0.00124 0.00041 22 2S -0.00087 0.00208 0.00034 0.00043 0.00014 23 3PX -0.00004 -0.00001 0.00004 0.00005 0.00005 24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 25 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 26 4 H 1S -0.00041 0.00023 0.00098 0.00124 0.00041 27 2S -0.00087 0.00208 0.00034 0.00043 0.00014 28 3PX -0.00004 -0.00001 0.00004 0.00005 0.00005 29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 30 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17581 17 2S 0.10856 0.16856 18 3PX 0.00000 0.00000 0.00014 19 3PY 0.00000 0.00000 0.00000 0.00073 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 21 3 H 1S -0.00017 -0.00359 0.00001 0.00000 0.00000 22 2S -0.00359 -0.00963 0.00012 -0.00009 0.00000 23 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00017 -0.00359 0.00001 0.00000 0.00000 27 2S -0.00359 -0.00963 0.00012 -0.00009 0.00000 28 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 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 0.17581 22 2S 0.10856 0.16856 23 3PX 0.00000 0.00000 0.00058 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 26 4 H 1S -0.00017 -0.00359 0.00001 0.00000 0.00000 27 2S -0.00359 -0.00963 0.00003 0.00000 0.00000 28 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17581 27 2S 0.10856 0.16856 28 3PX 0.00000 0.00000 0.00058 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 Gross orbital populations: 1 1 1 N 1S 1.99242 2 2S 0.83080 3 2PX 0.64168 4 2PY 0.64168 5 2PZ 0.91919 6 3S 1.00656 7 3PX 0.43521 8 3PY 0.43521 9 3PZ 0.74663 10 4XX -0.00296 11 4YY -0.00296 12 4ZZ -0.02757 13 4XY 0.00305 14 4XZ 0.00461 15 4YZ 0.00461 16 2 H 1S 0.42240 17 2S 0.35414 18 3PX 0.00148 19 3PY 0.00859 20 3PZ 0.00400 21 3 H 1S 0.42240 22 2S 0.35414 23 3PX 0.00682 24 3PY 0.00326 25 3PZ 0.00400 26 4 H 1S 0.42240 27 2S 0.35414 28 3PX 0.00682 29 3PY 0.00326 30 3PZ 0.00400 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.843209 0.261647 0.261647 0.261647 2 H 0.261647 0.562756 -0.016893 -0.016893 3 H 0.261647 -0.016893 0.562756 -0.016893 4 H 0.261647 -0.016893 -0.016893 0.562756 Mulliken charges: 1 1 N -0.628149 2 H 0.209383 3 H 0.209383 4 H 0.209383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 32.6337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5219 Tot= 1.5219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0367 YY= -6.0367 ZZ= -9.4509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1381 YY= 1.1381 ZZ= -2.2761 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.6575 ZZZ= -0.7923 XYY= 0.0000 XXY= -1.6575 XXZ= -0.8420 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8420 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.6783 YYYY= -13.6783 ZZZZ= -11.0657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6030 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5594 XXZZ= -4.4296 YYZZ= -4.4296 XXYZ= 0.6030 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.539373925096D+00 E-N=-1.504180201409D+02 KE= 5.526641603973D+01 Symmetry A' KE= 5.302754692366D+01 Symmetry A" KE= 2.238869116074D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.365256 21.972956 2 (A1)--O -0.760831 1.829903 3 (E)--O -0.395805 1.119435 4 (E)--O -0.395805 1.119435 5 (A1)--O -0.242019 1.591479 6 (A1)--V -0.001592 1.217082 7 (E)--V 0.085163 1.283335 8 (E)--V 0.085163 1.283335 9 (A1)--V 0.677433 2.403753 10 (E)--V 0.733015 1.774632 11 (E)--V 0.733015 1.774632 12 (A1)--V 0.736204 2.328135 13 (E)--V 0.789533 2.721003 14 (E)--V 0.789533 2.721003 15 (A1)--V 1.045616 2.021568 16 (E)--V 1.488586 2.425842 17 (E)--V 1.488586 2.425842 18 (A1)--V 1.730132 2.786806 19 (E)--V 1.844544 2.988145 20 (E)--V 1.844544 2.988145 21 (A2)--V 1.999810 2.767080 22 (E)--V 2.190352 2.990383 23 (E)--V 2.190352 2.990383 24 (A1)--V 2.389556 3.217002 25 (E)--V 2.512895 3.428537 26 (E)--V 2.512895 3.428537 27 (A1)--V 2.763032 4.414883 28 (E)--V 3.164772 4.322514 29 (E)--V 3.164772 4.322514 30 (A1)--V 3.725289 8.809484 Total kinetic energy from orbitals= 5.526641603973D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99987 -14.27352 2 N 1 S Val( 2S) 1.69914 -0.66349 3 N 1 S Ryd( 3S) 0.00112 1.07700 4 N 1 S Ryd( 4S) 0.00000 3.59821 5 N 1 px Val( 2p) 1.32507 -0.20068 6 N 1 px Ryd( 3p) 0.00019 0.82145 7 N 1 py Val( 2p) 1.32507 -0.20068 8 N 1 py Ryd( 3p) 0.00019 0.82145 9 N 1 pz Val( 2p) 1.75095 -0.21216 10 N 1 pz Ryd( 3p) 0.00061 0.72273 11 N 1 dxy Ryd( 3d) 0.00037 2.16452 12 N 1 dxz Ryd( 3d) 0.00120 1.99548 13 N 1 dyz Ryd( 3d) 0.00120 1.99548 14 N 1 dx2y2 Ryd( 3d) 0.00037 2.16452 15 N 1 dz2 Ryd( 3d) 0.00115 1.93943 16 H 2 S Val( 1S) 0.62901 -0.04745 17 H 2 S Ryd( 2S) 0.00098 0.69373 18 H 2 px Ryd( 2p) 0.00011 2.15895 19 H 2 py Ryd( 2p) 0.00063 2.59782 20 H 2 pz Ryd( 2p) 0.00043 2.18820 21 H 3 S Val( 1S) 0.62901 -0.04745 22 H 3 S Ryd( 2S) 0.00098 0.69373 23 H 3 px Ryd( 2p) 0.00050 2.48811 24 H 3 py Ryd( 2p) 0.00024 2.26867 25 H 3 pz Ryd( 2p) 0.00043 2.18820 26 H 4 S Val( 1S) 0.62901 -0.04745 27 H 4 S Ryd( 2S) 0.00098 0.69373 28 H 4 px Ryd( 2p) 0.00050 2.48811 29 H 4 py Ryd( 2p) 0.00024 2.26867 30 H 4 pz Ryd( 2p) 0.00043 2.18820 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.10649 1.99987 6.10023 0.00639 8.10649 H 2 0.36883 0.00000 0.62901 0.00216 0.63117 H 3 0.36883 0.00000 0.62901 0.00216 0.63117 H 4 0.36883 0.00000 0.62901 0.00216 0.63117 ======================================================================= * Total * 0.00000 1.99987 7.98725 0.01288 10.00000 Natural Population -------------------------------------------------------- Core 1.99987 ( 99.9937% of 2) Valence 7.98725 ( 99.8406% of 8) Natural Minimal Basis 9.98712 ( 99.8712% of 10) Natural Rydberg Basis 0.01288 ( 0.1288% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.70)2p( 4.40) H 2 1S( 0.63) H 3 1S( 0.63) H 4 1S( 0.63) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.98873 0.01127 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99987 ( 99.994% of 2) Valence Lewis 7.98885 ( 99.861% of 8) ================== ============================ Total Lewis 9.98873 ( 99.887% of 10) ----------------------------------------------------- Valence non-Lewis 0.00666 ( 0.067% of 10) Rydberg non-Lewis 0.00462 ( 0.046% of 10) ================== ============================ Total non-Lewis 0.01127 ( 0.113% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99752) BD ( 1) N 1 - H 2 ( 68.56%) 0.8280* N 1 s( 18.33%)p 4.45( 81.59%)d 0.00( 0.08%) 0.0000 0.4280 -0.0117 0.0000 0.0000 0.0000 0.8160 0.0098 -0.3873 0.0093 0.0000 0.0000 -0.0245 -0.0136 -0.0004 ( 31.44%) 0.5608* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0011 0.0000 -0.0306 0.0047 2. (1.99752) BD ( 1) N 1 - H 3 ( 68.56%) 0.8280* N 1 s( 18.33%)p 4.45( 81.59%)d 0.00( 0.08%) 0.0000 0.4280 -0.0117 0.0000 -0.7066 -0.0084 -0.4080 -0.0049 -0.3873 0.0093 0.0117 0.0213 0.0123 0.0068 -0.0004 ( 31.44%) 0.5608* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0011 0.0265 0.0153 0.0047 3. (1.99752) BD ( 1) N 1 - H 4 ( 68.56%) 0.8280* N 1 s( 18.33%)p 4.45( 81.59%)d 0.00( 0.08%) 0.0000 0.4280 -0.0117 0.0000 0.7066 0.0084 -0.4080 -0.0049 -0.3873 0.0093 -0.0117 -0.0213 0.0123 0.0068 -0.0004 ( 31.44%) 0.5608* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0011 -0.0265 0.0153 0.0047 4. (1.99987) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99629) LP ( 1) N 1 s( 45.05%)p 1.22( 54.89%)d 0.00( 0.06%) 0.0001 0.6710 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.7408 -0.0108 0.0000 0.0000 0.0000 0.0000 -0.0239 6. (0.00000) RY*( 1) N 1 s( 99.93%)p 0.00( 0.07%)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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.03%)p 1.08( 0.03%)d99.99( 99.94%) 16. (0.00128) RY*( 1) H 2 s( 73.97%)p 0.35( 26.03%) -0.0065 0.8601 0.0000 -0.1028 0.4997 17. (0.00014) RY*( 2) H 2 s( 25.55%)p 2.91( 74.45%) 0.0126 0.5053 0.0000 0.3064 -0.8066 18. (0.00011) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.57%)p99.99( 99.43%) 20. (0.00128) RY*( 1) H 3 s( 73.97%)p 0.35( 26.03%) -0.0065 0.8601 0.0891 0.0514 0.4997 21. (0.00014) RY*( 2) H 3 s( 25.55%)p 2.91( 74.45%) 0.0126 0.5053 -0.2654 -0.1532 -0.8066 22. (0.00011) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.57%)p99.99( 99.43%) 24. (0.00128) RY*( 1) H 4 s( 73.97%)p 0.35( 26.03%) -0.0065 0.8601 -0.0891 0.0514 0.4997 25. (0.00014) RY*( 2) H 4 s( 25.55%)p 2.91( 74.45%) 0.0126 0.5053 0.2654 -0.1532 -0.8066 26. (0.00011) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.57%)p99.99( 99.43%) 28. (0.00222) BD*( 1) N 1 - H 2 ( 31.44%) 0.5608* N 1 s( 18.33%)p 4.45( 81.59%)d 0.00( 0.08%) 0.0000 -0.4280 0.0117 0.0000 0.0000 0.0000 -0.8160 -0.0098 0.3873 -0.0093 0.0000 0.0000 0.0245 0.0136 0.0004 ( 68.56%) -0.8280* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0011 0.0000 0.0306 -0.0047 29. (0.00222) BD*( 1) N 1 - H 3 ( 31.44%) 0.5608* N 1 s( 18.33%)p 4.45( 81.59%)d 0.00( 0.08%) 0.0000 -0.4280 0.0117 0.0000 0.7066 0.0084 0.4080 0.0049 0.3873 -0.0093 -0.0117 -0.0213 -0.0123 -0.0068 0.0004 ( 68.56%) -0.8280* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0011 -0.0265 -0.0153 -0.0047 30. (0.00222) BD*( 1) N 1 - H 4 ( 31.44%) 0.5608* N 1 s( 18.33%)p 4.45( 81.59%)d 0.00( 0.08%) 0.0000 -0.4280 0.0117 0.0000 -0.7066 -0.0084 0.4080 0.0049 0.3873 -0.0093 0.0117 0.0213 -0.0123 -0.0068 0.0004 ( 68.56%) -0.8280* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0011 0.0265 -0.0153 -0.0047 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 2 109.2 90.0 114.6 90.0 5.4 -- -- -- 2. BD ( 1) N 1 - H 3 109.2 210.0 114.6 210.0 5.4 -- -- -- 3. BD ( 1) N 1 - H 4 109.2 330.0 114.6 330.0 5.4 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 3 0.51 0.65 0.016 1. BD ( 1) N 1 - H 2 / 30. BD*( 1) N 1 - H 4 0.51 0.65 0.016 2. BD ( 1) N 1 - H 3 / 28. BD*( 1) N 1 - H 2 0.51 0.65 0.016 2. BD ( 1) N 1 - H 3 / 30. BD*( 1) N 1 - H 4 0.51 0.65 0.016 3. BD ( 1) N 1 - H 4 / 28. BD*( 1) N 1 - H 2 0.51 0.65 0.016 3. BD ( 1) N 1 - H 4 / 29. BD*( 1) N 1 - H 3 0.51 0.65 0.016 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.05 1.51 0.036 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.05 1.51 0.036 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.05 1.51 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99752 -0.49349 29(g),30(g) 2. BD ( 1) N 1 - H 3 1.99752 -0.49349 28(g),30(g) 3. BD ( 1) N 1 - H 4 1.99752 -0.49349 28(g),29(g) 4. CR ( 1) N 1 1.99987 -14.27327 5. LP ( 1) N 1 1.99629 -0.39945 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.07568 7. RY*( 2) N 1 0.00000 3.59821 8. RY*( 3) N 1 0.00000 0.82090 9. RY*( 4) N 1 0.00000 0.82090 10. RY*( 5) N 1 0.00000 0.72299 11. RY*( 6) N 1 0.00000 2.16268 12. RY*( 7) N 1 0.00000 1.99465 13. RY*( 8) N 1 0.00000 1.99442 14. RY*( 9) N 1 0.00000 2.16291 15. RY*( 10) N 1 0.00000 1.94012 16. RY*( 1) H 2 0.00128 1.11251 17. RY*( 2) H 2 0.00014 1.91447 18. RY*( 3) H 2 0.00011 2.15895 19. RY*( 4) H 2 0.00000 2.44791 20. RY*( 1) H 3 0.00128 1.11251 21. RY*( 2) H 3 0.00014 1.91447 22. RY*( 3) H 3 0.00011 2.15895 23. RY*( 4) H 3 0.00000 2.44791 24. RY*( 1) H 4 0.00128 1.11251 25. RY*( 2) H 4 0.00014 1.91447 26. RY*( 3) H 4 0.00011 2.15895 27. RY*( 4) H 4 0.00000 2.44791 28. BD*( 1) N 1 - H 2 0.00222 0.16056 29. BD*( 1) N 1 - H 3 0.00222 0.16056 30. BD*( 1) N 1 - H 4 0.00222 0.16056 ------------------------------- Total Lewis 9.98873 ( 99.8873%) Valence non-Lewis 0.00666 ( 0.0666%) Rydberg non-Lewis 0.00462 ( 0.0462%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.053952196 2 1 0.000000000 0.099183691 -0.017984065 3 1 0.085895596 -0.049591846 -0.017984065 4 1 -0.085895596 -0.049591845 -0.017984065 ------------------------------------------------------------------- Cartesian Forces: Max 0.099183691 RMS 0.052752040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099580077 RMS 0.066929719 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20375 R2 0.00000 0.20375 R3 0.00000 0.00000 0.20375 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.04982 0.16000 0.16000 0.20375 0.20375 Eigenvalues --- 0.20375 RFO step: Lambda=-1.05386728D-01 EMin= 4.98210278D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.12649305 RMS(Int)= 0.00386863 Iteration 2 RMS(Cart)= 0.00251164 RMS(Int)= 0.00199721 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00199712 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00199712 ClnCor: largest displacement from symmetrization is 1.27D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39367 -0.09958 0.00000 -0.16759 -0.16412 2.22955 R2 2.39367 -0.09958 0.00000 -0.16759 -0.16412 2.22955 R3 2.39367 -0.09958 0.00000 -0.16759 -0.16412 2.22955 A1 1.91528 -0.00271 0.00000 -0.02638 -0.04307 1.87221 A2 1.91528 -0.01991 0.00000 -0.04978 -0.04307 1.87221 A3 1.91528 -0.01991 0.00000 -0.04978 -0.04307 1.87221 D1 -2.10588 0.02843 0.00000 0.09529 0.09920 -2.00668 Item Value Threshold Converged? Maximum Force 0.099580 0.000450 NO RMS Force 0.066930 0.000300 NO Maximum Displacement 0.187376 0.001800 NO RMS Displacement 0.123146 0.001200 NO Predicted change in Energy=-4.499232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.160130 2 1 0 0.000000 -1.097036 0.274043 3 1 0 -0.950061 0.548518 0.274043 4 1 0 0.950061 0.548518 0.274043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.179828 0.000000 3 H 1.179828 1.900122 0.000000 4 H 1.179828 1.900122 1.900122 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.130252 2 1 0 0.000000 1.097036 -0.303921 3 1 0 -0.950061 -0.548518 -0.303921 4 1 0 0.950061 -0.548518 -0.303921 --------------------------------------------------------------------- Rotational constants (GHZ): 220.8734215 220.8734215 138.8893342 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.2544233489 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.97D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=993785. 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) = -56.5117510609 A.U. after 10 cycles NFock= 10 Conv=0.33D-09 -V/T= 2.0188 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.061644206 2 1 0.000000000 0.080775048 -0.020548069 3 1 0.069953243 -0.040387524 -0.020548069 4 1 -0.069953244 -0.040387524 -0.020548069 ------------------------------------------------------------------- Cartesian Forces: Max 0.080775048 RMS 0.045314183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082668455 RMS 0.054998428 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.93D-02 DEPred=-4.50D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3053D-01 Trust test= 1.10D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16798 R2 -0.03577 0.16798 R3 -0.03577 -0.03577 0.16798 A1 -0.01331 -0.01331 -0.01331 0.15727 A2 -0.00306 -0.00306 -0.00306 -0.00275 0.16091 A3 -0.00306 -0.00306 -0.00306 -0.00275 0.00091 D1 -0.01938 -0.01938 -0.01938 0.00012 -0.00698 A3 D1 A3 0.16091 D1 -0.00698 0.01604 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.550 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.86920. Iteration 1 RMS(Cart)= 0.16584941 RMS(Int)= 0.07600968 Iteration 2 RMS(Cart)= 0.06603688 RMS(Int)= 0.00847346 Iteration 3 RMS(Cart)= 0.00059883 RMS(Int)= 0.00844799 Iteration 4 RMS(Cart)= 0.00001197 RMS(Int)= 0.00844798 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00844798 ClnCor: largest displacement from symmetrization is 6.42D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22955 -0.08267 -0.30677 0.00000 -0.30839 1.92116 R2 2.22955 -0.08267 -0.30677 0.00000 -0.30839 1.92116 R3 2.22955 -0.08267 -0.30677 0.00000 -0.30839 1.92116 A1 1.87221 -0.00273 -0.08051 0.00000 -0.08945 1.78276 A2 1.87221 -0.01388 -0.08051 0.00000 -0.08945 1.78276 A3 1.87221 -0.01388 -0.08051 0.00000 -0.08945 1.78276 D1 -2.00668 0.01670 0.18543 0.00000 0.16620 -1.84048 Item Value Threshold Converged? Maximum Force 0.082668 0.000450 NO RMS Force 0.054998 0.000300 NO Maximum Displacement 0.347348 0.001800 NO RMS Displacement 0.227525 0.001200 NO Predicted change in Energy=-6.455017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.169320 2 1 0 0.000000 -0.913227 0.277402 3 1 0 -0.790878 0.456614 0.277402 4 1 0 0.790878 0.456614 0.277402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016634 0.000000 3 H 1.016634 1.581756 0.000000 4 H 1.016634 1.581756 1.581756 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.134016 2 1 0 0.000000 0.913227 -0.312705 3 1 0 -0.790878 -0.456614 -0.312705 4 1 0 0.790878 -0.456614 -0.312705 --------------------------------------------------------------------- Rotational constants (GHZ): 287.6393822 287.6393822 200.4254462 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9345495648 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.73D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=993785. 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) = -56.5569976158 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.006921214 2 1 0.000000000 -0.006828765 -0.002307071 3 1 -0.005913884 0.003414383 -0.002307071 4 1 0.005913884 0.003414382 -0.002307071 ------------------------------------------------------------------- Cartesian Forces: Max 0.006921214 RMS 0.004120751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006427452 RMS 0.005317664 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22662 R2 0.02287 0.22662 R3 0.02287 0.02287 0.22662 A1 -0.00978 -0.00978 -0.00978 0.15747 A2 0.00573 0.00573 0.00573 -0.00212 0.16102 A3 0.00573 0.00573 0.00573 -0.00212 0.00102 D1 -0.02195 -0.02195 -0.02195 -0.00028 -0.00424 A3 D1 A3 0.16102 D1 -0.00424 0.00802 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07283 0.16000 0.16020 0.20375 0.20375 Eigenvalues --- 0.27791 RFO step: Lambda=-5.80109003D-04 EMin= 7.28319104D-02 Quartic linear search produced a step of -0.05131. Iteration 1 RMS(Cart)= 0.02632495 RMS(Int)= 0.00089284 Iteration 2 RMS(Cart)= 0.00059745 RMS(Int)= 0.00058232 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00058232 ClnCor: largest displacement from symmetrization is 4.26D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92116 0.00512 0.01582 -0.01041 0.00432 1.92548 R2 1.92116 0.00512 0.01582 -0.01041 0.00432 1.92548 R3 1.92116 0.00512 0.01582 -0.01041 0.00432 1.92548 A1 1.78276 0.00197 0.00459 0.02804 0.03617 1.81893 A2 1.78276 0.00643 0.00459 0.03507 0.03617 1.81893 A3 1.78276 0.00643 0.00459 0.03507 0.03617 1.81893 D1 -1.84048 -0.00573 -0.00853 -0.04959 -0.06191 -1.90239 Item Value Threshold Converged? Maximum Force 0.006427 0.000450 NO RMS Force 0.005318 0.000300 NO Maximum Displacement 0.038695 0.001800 NO RMS Displacement 0.025261 0.001200 NO Predicted change in Energy=-5.865942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.148843 2 1 0 0.000000 -0.928502 0.270780 3 1 0 -0.804107 0.464251 0.270780 4 1 0 0.804107 0.464251 0.270780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018921 0.000000 3 H 1.018921 1.608213 0.000000 4 H 1.018921 1.608213 1.608213 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.125887 2 1 0 0.000000 0.928502 -0.293736 3 1 0 -0.804107 -0.464251 -0.293736 4 1 0 0.804107 -0.464251 -0.293736 --------------------------------------------------------------------- Rotational constants (GHZ): 290.2575952 290.2575952 193.8851971 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8935026336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.80D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=993785. 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) = -56.5576445424 A.U. after 9 cycles NFock= 9 Conv=0.15D-09 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.004129587 2 1 0.000000000 -0.001611653 -0.001376529 3 1 -0.001395733 0.000805827 -0.001376529 4 1 0.001395733 0.000805827 -0.001376529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129587 RMS 0.001595051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347009 RMS 0.001662271 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.47D-04 DEPred=-5.87D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-02 DXNew= 8.4853D-01 2.6519D-01 Trust test= 1.10D+00 RLast= 8.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24408 R2 0.04033 0.24408 R3 0.04033 0.04033 0.24408 A1 -0.01641 -0.01641 -0.01641 0.11886 A2 0.01359 0.01359 0.01359 -0.03870 0.13756 A3 0.01359 0.01359 0.01359 -0.03870 -0.02244 D1 -0.03918 -0.03918 -0.03918 -0.00099 -0.01841 A3 D1 A3 0.13756 D1 -0.01841 0.02430 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04858 0.14984 0.16000 0.20375 0.20375 Eigenvalues --- 0.34099 RFO step: Lambda=-4.08164558D-05 EMin= 4.85814270D-02 Quartic linear search produced a step of 0.63658. Iteration 1 RMS(Cart)= 0.01768200 RMS(Int)= 0.00109995 Iteration 2 RMS(Cart)= 0.00040036 RMS(Int)= 0.00101232 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00101232 ClnCor: largest displacement from symmetrization is 6.68D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92548 0.00090 0.00275 -0.00687 -0.00394 1.92154 R2 1.92548 0.00090 0.00275 -0.00687 -0.00394 1.92154 R3 1.92548 0.00090 0.00275 -0.00687 -0.00394 1.92154 A1 1.81893 0.00062 0.02303 0.00737 0.02779 1.84672 A2 1.81893 0.00235 0.02303 0.00496 0.02779 1.84672 A3 1.81893 0.00235 0.02303 0.00496 0.02779 1.84672 D1 -1.90239 -0.00235 -0.03941 -0.01157 -0.05221 -1.95460 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.033354 0.001800 NO RMS Displacement 0.017640 0.001200 NO Predicted change in Energy=-1.166297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.131193 2 1 0 0.000000 -0.936533 0.264865 3 1 0 -0.811061 0.468266 0.264865 4 1 0 0.811061 0.468266 0.264865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016836 0.000000 3 H 1.016836 1.622122 0.000000 4 H 1.016836 1.622122 1.622122 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.118817 2 1 0 0.000000 0.936533 -0.277240 3 1 0 -0.811061 -0.468266 -0.277240 4 1 0 0.811061 -0.468266 -0.277240 --------------------------------------------------------------------- Rotational constants (GHZ): 294.5124834 294.5124834 190.5745372 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9074021981 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=993785. 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) = -56.5577658949 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.001033180 2 1 0.000000000 -0.000813294 0.000344393 3 1 -0.000704334 0.000406647 0.000344393 4 1 0.000704334 0.000406647 0.000344393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033180 RMS 0.000532887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883207 RMS 0.000578195 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.21D-04 DEPred=-1.17D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1402D-01 Trust test= 1.04D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22546 R2 0.02171 0.22546 R3 0.02171 0.02171 0.22546 A1 -0.00439 -0.00439 -0.00439 0.10917 A2 0.00609 0.00609 0.00609 -0.04735 0.12836 A3 0.00609 0.00609 0.00609 -0.04735 -0.03164 D1 -0.01650 -0.01650 -0.01650 -0.00321 -0.02007 A3 D1 A3 0.12836 D1 -0.02007 0.02559 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04783 0.15359 0.16000 0.20375 0.20375 Eigenvalues --- 0.27332 RFO step: Lambda=-8.73215678D-06 EMin= 4.78251197D-02 Quartic linear search produced a step of -0.04165. Iteration 1 RMS(Cart)= 0.00189022 RMS(Int)= 0.00002125 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002111 ClnCor: largest displacement from symmetrization is 5.21D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92154 0.00088 0.00016 0.00330 0.00345 1.92499 R2 1.92154 0.00088 0.00016 0.00330 0.00345 1.92499 R3 1.92154 0.00088 0.00016 0.00330 0.00345 1.92499 A1 1.84672 0.00000 -0.00116 -0.00012 -0.00118 1.84554 A2 1.84672 0.00000 -0.00116 0.00001 -0.00118 1.84554 A3 1.84672 0.00000 -0.00116 0.00001 -0.00118 1.84554 D1 -1.95460 0.00000 0.00217 0.00013 0.00230 -1.95230 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.002400 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-4.567693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.132463 2 1 0 0.000000 -0.937795 0.265291 3 1 0 -0.812154 0.468897 0.265291 4 1 0 0.812154 0.468897 0.265291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018659 0.000000 3 H 1.018659 1.624308 0.000000 4 H 1.018659 1.624308 1.624308 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119326 2 1 0 0.000000 0.937795 -0.278427 3 1 0 -0.812154 -0.468897 -0.278427 4 1 0 0.812154 -0.468897 -0.278427 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3291290 293.3291290 190.0619730 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8865237916 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577676110 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000548403 2 1 0.000000000 0.000546977 -0.000182801 3 1 0.000473696 -0.000273489 -0.000182801 4 1 -0.000473696 -0.000273489 -0.000182801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548403 RMS 0.000328956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574935 RMS 0.000378140 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.72D-06 DEPred=-4.57D-06 R= 3.76D-01 Trust test= 3.76D-01 RLast= 6.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28452 R2 0.08077 0.28452 R3 0.08077 0.08077 0.28452 A1 0.00398 0.00398 0.00398 0.10907 A2 0.01568 0.01568 0.01568 -0.04662 0.12958 A3 0.01568 0.01568 0.01568 -0.04662 -0.03042 D1 -0.01617 -0.01617 -0.01617 -0.00444 -0.02057 A3 D1 A3 0.12958 D1 -0.02057 0.02420 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.04777 0.15357 0.16000 0.20375 0.20375 Eigenvalues --- 0.45251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.49061023D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61702 0.38298 Iteration 1 RMS(Cart)= 0.00077908 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 3.46D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92499 -0.00057 -0.00132 0.00002 -0.00130 1.92369 R2 1.92499 -0.00057 -0.00132 0.00002 -0.00130 1.92369 R3 1.92499 -0.00057 -0.00132 0.00002 -0.00130 1.92369 A1 1.84554 -0.00001 0.00045 -0.00039 0.00007 1.84561 A2 1.84554 -0.00005 0.00045 -0.00038 0.00007 1.84561 A3 1.84554 -0.00005 0.00045 -0.00038 0.00007 1.84561 D1 -1.95230 0.00006 -0.00088 0.00075 -0.00014 -1.95243 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-1.112457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.132217 2 1 0 0.000000 -0.937186 0.265209 3 1 0 -0.811627 0.468593 0.265209 4 1 0 0.811627 0.468593 0.265209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017971 1.623254 0.000000 4 H 1.017971 1.623254 1.623254 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119228 2 1 0 0.000000 0.937186 -0.278198 3 1 0 -0.811627 -0.468593 -0.278198 4 1 0 0.811627 -0.468593 -0.278198 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7335611 293.7335611 190.3089563 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945330280 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687304 A.U. after 7 cycles NFock= 7 Conv=0.60D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000001724 2 1 0.000000000 0.000003324 0.000000575 3 1 0.000002879 -0.000001662 0.000000575 4 1 -0.000002879 -0.000001662 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002836 RMS 0.000002367 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.12D-06 DEPred=-1.11D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-03 DXNew= 8.4853D-01 6.7791D-03 Trust test= 1.01D+00 RLast= 2.26D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28363 R2 0.07988 0.28363 R3 0.07988 0.07988 0.28363 A1 0.00347 0.00347 0.00347 0.10898 A2 0.01477 0.01477 0.01477 -0.04688 0.12897 A3 0.01477 0.01477 0.01477 -0.04688 -0.03103 D1 -0.01602 -0.01602 -0.01602 -0.00425 -0.02024 A3 D1 A3 0.12897 D1 -0.02024 0.02418 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.04727 0.15327 0.16000 0.20375 0.20375 Eigenvalues --- 0.44934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.06723 -0.04280 -0.02443 Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84561 0.00000 -0.00002 0.00000 -0.00002 1.84559 A2 1.84561 0.00000 -0.00002 0.00000 -0.00002 1.84559 A3 1.84561 0.00000 -0.00002 0.00000 -0.00002 1.84559 D1 -1.95243 0.00000 0.00005 0.00000 0.00005 -1.95238 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.207166D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7458 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7458 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7458 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.132217 2 1 0 0.000000 -0.937186 0.265209 3 1 0 -0.811627 0.468593 0.265209 4 1 0 0.811627 0.468593 0.265209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017971 1.623254 0.000000 4 H 1.017971 1.623254 1.623254 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119228 2 1 0 0.000000 0.937186 -0.278198 3 1 0 -0.811627 -0.468593 -0.278198 4 1 0 0.811627 -0.468593 -0.278198 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7335611 293.7335611 190.3089563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220 Alpha virt. eigenvalues -- 2.24220 2.34642 2.34642 2.79254 2.95070 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42896 3.42896 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16190 3 2PX 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47878 0.00000 5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55314 6 3S 0.00385 0.41233 0.00000 0.00000 0.35250 7 3PX 0.00000 0.00000 0.23043 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23043 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02982 0.00000 16 2 H 1S 0.00011 0.14703 0.00000 0.28242 -0.06579 17 2S -0.00042 0.02021 0.00000 0.20977 -0.06993 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01563 21 3 H 1S 0.00011 0.14703 -0.24458 -0.14121 -0.06579 22 2S -0.00042 0.02021 -0.18167 -0.10489 -0.06993 23 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01563 26 4 H 1S 0.00011 0.14703 0.24458 -0.14121 -0.06579 27 2S -0.00042 0.02021 0.18167 -0.10489 -0.06993 28 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--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 0.00000 0.41597 0.00000 -0.34636 0.00000 4 2PY 0.00000 0.00000 -0.41597 0.00000 -0.34636 5 2PZ -0.19606 0.00000 0.00000 0.00000 0.00000 6 3S 1.81057 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00231 0.00000 1.08774 0.00000 8 3PY 0.00000 0.00000 -1.00231 0.00000 1.08774 9 3PZ -0.47374 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.00000 0.11801 11 4YY -0.04056 0.00000 0.00623 0.00000 -0.11801 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.13626 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08630 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08630 16 2 H 1S -0.05315 0.00000 0.10313 0.00000 -0.77132 17 2S -0.91770 0.00000 1.63193 0.00000 0.15052 18 3PX 0.00000 0.00806 0.00000 0.05412 0.00000 19 3PY -0.00815 0.00000 0.00014 0.00000 0.00832 20 3PZ 0.00265 0.00000 -0.00539 0.00000 0.01596 21 3 H 1S -0.05315 0.08931 -0.05156 0.66798 0.38566 22 2S -0.91770 1.41329 -0.81596 -0.13036 -0.07526 23 3PX 0.00706 0.00191 0.00355 0.01977 -0.01983 24 3PY 0.00408 -0.00355 -0.00601 -0.01983 0.04267 25 3PZ 0.00265 -0.00466 0.00269 -0.01383 -0.00798 26 4 H 1S -0.05315 -0.08931 -0.05156 -0.66798 0.38566 27 2S -0.91770 -1.41329 -0.81596 0.13036 -0.07526 28 3PX -0.00706 0.00191 -0.00355 0.01977 0.01983 29 3PY 0.00408 0.00355 -0.00601 0.01983 0.04267 30 3PZ 0.00265 0.00466 0.00269 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 1 1 N 1S 0.01152 0.00000 0.00000 0.06787 -0.07921 2 2S -0.12800 0.00000 0.00000 -0.67776 -1.49883 3 2PX 0.00000 -0.88746 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88746 0.00000 0.00000 5 2PZ -0.96691 0.00000 0.00000 0.07972 0.15966 6 3S -0.16742 0.00000 0.00000 1.06762 3.94929 7 3PX 0.00000 1.54925 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54925 0.00000 0.00000 9 3PZ 1.13533 0.00000 0.00000 0.05475 -0.74729 10 4XX -0.08155 0.00000 0.14605 0.05899 -0.37782 11 4YY -0.08155 0.00000 -0.14605 0.05899 -0.37782 12 4ZZ -0.04337 0.00000 0.00000 -0.21488 -0.04253 13 4XY 0.00000 -0.16865 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12870 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12870 0.00000 0.00000 16 2 H 1S 0.00346 0.00000 -0.46188 0.64630 -0.30285 17 2S 0.20535 0.00000 1.58484 -0.58622 -0.77976 18 3PX 0.00000 -0.03636 0.00000 0.00000 0.00000 19 3PY -0.05280 0.00000 -0.14792 0.11196 -0.01878 20 3PZ 0.00869 0.00000 0.07697 0.01077 -0.08700 21 3 H 1S 0.00346 -0.40000 0.23094 0.64630 -0.30285 22 2S 0.20535 1.37251 -0.79242 -0.58622 -0.77976 23 3PX 0.04573 0.10185 -0.07980 -0.09696 0.01626 24 3PY 0.02640 0.07980 -0.00971 -0.05598 0.00939 25 3PZ 0.00869 0.06666 -0.03849 0.01077 -0.08700 26 4 H 1S 0.00346 0.40000 0.23094 0.64630 -0.30285 27 2S 0.20535 -1.37251 -0.79242 -0.58622 -0.77976 28 3PX -0.04573 0.10185 0.07980 0.09696 -0.01626 29 3PY 0.02640 -0.07980 -0.00971 -0.05598 0.00939 30 3PZ 0.00869 -0.06666 -0.03849 0.01077 -0.08700 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65056 0.00000 0.00000 3 2PX 0.00000 0.01933 0.00000 0.00000 -0.15884 4 2PY 0.01933 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 0.00000 1.92972 0.00000 0.00000 7 3PX 0.00000 0.15546 0.00000 0.00000 0.69184 8 3PY 0.15546 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68220 0.00000 0.00000 10 4XX -0.35772 0.00000 0.25683 0.00000 0.00000 11 4YY 0.35772 0.00000 0.25683 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87790 0.00000 0.00000 13 4XY 0.00000 -0.41305 0.00000 0.00000 -0.44907 14 4XZ 0.00000 0.51787 0.00000 0.00000 -0.22625 15 4YZ 0.51787 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07434 0.00000 -0.47184 0.00000 0.00000 17 2S -0.02769 0.00000 -0.28015 0.00000 0.00000 18 3PX 0.00000 -0.27502 0.00000 0.58770 -0.34570 19 3PY 0.10268 0.00000 0.00652 0.00000 0.00000 20 3PZ 0.26982 0.00000 0.22798 0.00000 0.00000 21 3 H 1S 0.03717 0.06438 -0.47184 0.00000 0.45307 22 2S 0.01384 0.02398 -0.28015 0.00000 0.00457 23 3PX 0.16355 0.00825 -0.00565 -0.29385 -0.44020 24 3PY -0.18060 0.16355 -0.00326 0.50897 -0.05456 25 3PZ -0.13491 -0.23367 0.22798 0.00000 0.30722 26 4 H 1S 0.03717 -0.06438 -0.47184 0.00000 -0.45307 27 2S 0.01384 -0.02398 -0.28015 0.00000 -0.00457 28 3PX -0.16355 0.00825 0.00565 -0.29385 -0.44020 29 3PY -0.18060 -0.16355 -0.00326 -0.50897 0.05456 30 3PZ -0.13491 0.23367 0.22798 0.00000 -0.30722 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24220 2.34642 2.34642 2.79254 2.95070 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15527 0.00000 3 2PX 0.00000 0.17572 0.00000 0.00000 0.00000 4 2PY -0.15884 0.00000 0.17572 0.00000 -0.03640 5 2PZ 0.00000 0.00000 0.00000 -0.09997 0.00000 6 3S 0.00000 0.00000 0.00000 0.40944 0.00000 7 3PX 0.00000 0.06154 0.00000 0.00000 0.00000 8 3PY 0.69184 0.00000 0.06154 0.00000 0.37311 9 3PZ 0.00000 0.00000 0.00000 -0.50870 0.00000 10 4XX -0.38890 0.00000 0.34862 -0.29374 0.65717 11 4YY 0.38890 0.00000 -0.34862 -0.29374 -0.65717 12 4ZZ 0.00000 0.00000 0.00000 0.76674 0.00000 13 4XY 0.00000 0.40255 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.58965 0.00000 0.00000 0.00000 15 4YZ -0.22625 0.00000 0.58965 0.00000 -0.56647 16 2 H 1S -0.52315 0.00000 0.34200 -0.07339 -0.00834 17 2S -0.00527 0.00000 -0.27318 -0.12524 -0.15542 18 3PX 0.00000 -0.30571 0.00000 0.00000 0.00000 19 3PY -0.47170 0.00000 0.03878 0.30778 0.10080 20 3PZ -0.35475 0.00000 -0.58814 0.56269 0.38692 21 3 H 1S 0.26158 -0.29618 -0.17100 -0.07339 0.00417 22 2S 0.00264 0.23658 0.13659 -0.12524 0.07771 23 3PX -0.05456 -0.04734 0.14917 -0.26654 0.38696 24 3PY -0.37720 0.14917 -0.21959 -0.15389 -0.56943 25 3PZ 0.17737 0.50934 0.29407 0.56269 -0.19346 26 4 H 1S 0.26158 0.29618 -0.17100 -0.07339 0.00417 27 2S 0.00264 -0.23658 0.13659 -0.12524 0.07771 28 3PX 0.05456 -0.04734 -0.14917 0.26654 -0.38696 29 3PY -0.37720 -0.14917 -0.21959 -0.15389 -0.56943 30 3PZ 0.17737 -0.50934 0.29407 0.56269 -0.19346 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95070 3.19854 3.42896 3.42896 3.90462 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72565 0.00000 0.00000 0.89693 3 2PX 0.03640 0.00000 0.00000 0.84051 0.00000 4 2PY 0.00000 0.00000 0.84051 0.00000 0.00000 5 2PZ 0.00000 -0.41189 0.00000 0.00000 0.39010 6 3S 0.00000 2.02299 0.00000 0.00000 2.56984 7 3PX -0.37311 0.00000 0.00000 0.98053 0.00000 8 3PY 0.00000 0.00000 0.98053 0.00000 0.00000 9 3PZ 0.00000 -0.40231 0.00000 0.00000 -0.18347 10 4XX 0.00000 -0.11244 -0.82263 0.00000 -1.76464 11 4YY 0.00000 -0.11244 0.82263 0.00000 -1.76464 12 4ZZ 0.00000 -0.69949 0.00000 0.00000 -1.34710 13 4XY -0.75884 0.00000 0.00000 -0.94989 0.00000 14 4XZ 0.56647 0.00000 0.00000 -0.88979 0.00000 15 4YZ 0.00000 0.00000 -0.88979 0.00000 0.00000 16 2 H 1S 0.00000 -0.41678 -1.04143 0.00000 0.42438 17 2S 0.00000 -0.45540 -0.64733 0.00000 -0.38182 18 3PX 0.79284 0.00000 0.00000 -0.08433 0.00000 19 3PY 0.00000 0.66575 1.10901 0.00000 -0.43628 20 3PZ 0.00000 -0.28784 -0.46422 0.00000 0.25282 21 3 H 1S -0.00723 -0.41678 0.52071 0.90190 0.42438 22 2S -0.13460 -0.45540 0.32366 0.56060 -0.38182 23 3PX 0.12261 -0.57656 0.51673 0.81067 0.37783 24 3PY -0.38696 -0.33288 0.21400 0.51673 0.21814 25 3PZ 0.33508 -0.28784 0.23211 0.40203 0.25282 26 4 H 1S 0.00723 -0.41678 0.52071 -0.90190 0.42438 27 2S 0.13460 -0.45540 0.32366 -0.56060 -0.38182 28 3PX 0.12261 0.57656 -0.51673 0.81067 -0.37783 29 3PY 0.38696 -0.33288 0.21400 -0.51673 0.21814 30 3PZ -0.33508 -0.28784 0.23211 -0.40203 0.25282 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63526 6 3S -0.21145 0.45689 0.00000 0.00000 0.30087 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51114 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 0.27043 -0.10455 17 2S 0.00178 -0.00589 0.00000 0.20087 -0.08173 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10083 -0.23420 -0.13522 -0.10455 22 2S 0.00178 -0.00589 -0.17396 -0.10044 -0.08173 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10083 0.23420 -0.13522 -0.10455 27 2S 0.00178 -0.00589 0.17396 -0.10044 -0.08173 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58856 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27932 0.00000 0.00000 0.41438 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07487 0.00000 0.13016 -0.07374 -0.00933 17 2S -0.03264 0.00000 0.09668 -0.06525 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01532 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07487 -0.11272 -0.06508 -0.07374 0.00065 22 2S -0.03264 -0.08372 -0.04834 -0.06525 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07487 0.11272 -0.06508 -0.07374 0.00065 27 2S -0.03264 0.08372 -0.04834 -0.06525 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01365 0.00009 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 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00483 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13363 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 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 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63526 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 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 0.26543 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 -0.01376 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 0.00000 0.08075 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58856 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41438 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 -0.02373 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 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02293 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02293 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02293 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 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 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90993 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77850 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703104 0.337977 0.337977 0.337977 2 H 0.337977 0.487748 -0.032369 -0.032369 3 H 0.337977 -0.032369 0.487748 -0.032369 4 H 0.337977 -0.032369 -0.032369 0.487748 Mulliken charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239012 4 H 0.239012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189453302802D+01 E-N=-1.556686052274D+02 KE= 5.604584504235D+01 Symmetry A' KE= 5.342561681834D+01 Symmetry A" KE= 2.620228224014D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305679 21.960789 2 (A1)--O -0.844658 1.812567 3 (E)--O -0.450299 1.310114 4 (E)--O -0.450299 1.310114 5 (A1)--O -0.253173 1.629339 6 (A1)--V 0.079853 1.024139 7 (E)--V 0.169229 1.055068 8 (E)--V 0.169229 1.055068 9 (E)--V 0.678514 1.653216 10 (E)--V 0.678514 1.653216 11 (A1)--V 0.714370 2.707932 12 (E)--V 0.875556 2.900611 13 (E)--V 0.875556 2.900611 14 (A1)--V 0.885527 2.592084 15 (A1)--V 1.133713 2.048000 16 (E)--V 1.418788 2.413211 17 (E)--V 1.418788 2.413211 18 (A1)--V 1.830525 2.869845 19 (A2)--V 2.093768 2.922625 20 (E)--V 2.242203 3.248019 21 (E)--V 2.242203 3.248019 22 (E)--V 2.346417 3.392927 23 (E)--V 2.346417 3.392927 24 (A1)--V 2.792544 3.726748 25 (E)--V 2.950702 3.924545 26 (E)--V 2.950702 3.924545 27 (A1)--V 3.198541 5.751793 28 (E)--V 3.428957 5.351940 29 (E)--V 3.428957 5.351940 30 (A1)--V 3.904620 8.821221 Total kinetic energy from orbitals= 5.604584504235D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 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) 1.53302 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20835 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 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) 1.83298 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41121 12 N 1 dxz Ryd( 3d) 0.00163 2.29431 13 N 1 dyz Ryd( 3d) 0.00163 2.29431 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41121 15 N 1 dz2 Ryd( 3d) 0.00194 2.07971 16 H 2 S Val( 1S) 0.62249 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00034 2.31980 19 H 2 py Ryd( 2p) 0.00053 2.93335 20 H 2 pz Ryd( 2p) 0.00066 2.40556 21 H 3 S Val( 1S) 0.62249 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00048 2.77996 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00066 2.40556 26 H 4 S Val( 1S) 0.62249 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77996 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00066 2.40556 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 0.62249 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 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( 25.38%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -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 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0017 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0000 0.1501 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1300 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)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( 24.87%)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( 24.87%)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 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 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 -0.31756 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20800 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40918 12. RY*( 7) N 1 0.00000 2.29064 13. RY*( 8) N 1 0.00000 2.29041 14. RY*( 9) N 1 0.00000 2.40940 15. RY*( 10) N 1 0.00000 2.08113 16. RY*( 1) H 2 0.00112 1.11331 17. RY*( 2) H 2 0.00045 1.84843 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 1.11331 21. RY*( 2) H 3 0.00045 1.84843 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 1.11331 25. RY*( 2) H 4 0.00045 1.84843 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94717 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 9.99429 ( 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 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RB3LYP|6-31G(d,p)|H3N1|LLT15|22-Fe b-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||nh3 optimisation||0,1|N,0.,0.000000001,-0.13 22172505|H,-0.000000003,-0.9371859838,0.2652088724|H,-0.8116268694,0.4 68592996,0.2652088724|H,0.8116268724,0.4685929908,0.2652088724||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=6.040e-010|RMSF=1.75 9e-006|Dipole=0.,0.,0.7264328|Quadrupole=0.635293,0.635293,-1.2705859, 0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 22 14:52:24 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk" ---------------- nh3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.000000001,-0.1322172505 H,0,-0.000000003,-0.9371859838,0.2652088724 H,0,-0.8116268694,0.468592996,0.2652088724 H,0,0.8116268724,0.4685929908,0.2652088724 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7458 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7458 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7458 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8661 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.132217 2 1 0 0.000000 -0.937186 0.265209 3 1 0 -0.811627 0.468593 0.265209 4 1 0 0.811627 0.468593 0.265209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017971 1.623254 0.000000 4 H 1.017971 1.623254 1.623254 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119228 2 1 0 0.000000 0.937186 -0.278198 3 1 0 -0.811627 -0.468593 -0.278198 4 1 0 0.811627 -0.468593 -0.278198 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7335611 293.7335611 190.3089563 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945330280 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\1styearlab\nh3 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577687304 A.U. after 1 cycles NFock= 1 Conv=0.18D-18 -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 symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.53D-13 2.10D-07. InvSVY: IOpt=1 It= 1 EMax= 2.89D-16 Solved reduced A of dimension 49 with 9 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220 Alpha virt. eigenvalues -- 2.24220 2.34642 2.34642 2.79254 2.95070 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42896 3.42896 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16190 3 2PX 0.00000 0.00000 0.00000 0.47878 0.00000 4 2PY 0.00000 0.00000 0.47878 0.00000 0.00000 5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55314 6 3S 0.00385 0.41233 0.00000 0.00000 0.35250 7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000 8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000 15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000 16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06579 17 2S -0.00042 0.02021 0.20977 0.00000 -0.06993 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06579 22 2S -0.00042 0.02021 -0.10489 -0.18167 -0.06993 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06579 27 2S -0.00042 0.02021 -0.10489 0.18167 -0.06993 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--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 0.00000 0.41597 0.00000 -0.34636 0.00000 4 2PY 0.00000 0.00000 -0.41597 0.00000 -0.34636 5 2PZ -0.19606 0.00000 0.00000 0.00000 0.00000 6 3S 1.81057 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00231 0.00000 1.08774 0.00000 8 3PY 0.00000 0.00000 -1.00231 0.00000 1.08774 9 3PZ -0.47374 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.00000 0.11801 11 4YY -0.04056 0.00000 0.00623 0.00000 -0.11801 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.13626 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08630 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08630 16 2 H 1S -0.05315 0.00000 0.10313 0.00000 -0.77132 17 2S -0.91770 0.00000 1.63193 0.00000 0.15052 18 3PX 0.00000 0.00806 0.00000 0.05412 0.00000 19 3PY -0.00815 0.00000 0.00014 0.00000 0.00832 20 3PZ 0.00265 0.00000 -0.00539 0.00000 0.01596 21 3 H 1S -0.05315 0.08931 -0.05156 0.66798 0.38566 22 2S -0.91770 1.41329 -0.81596 -0.13036 -0.07526 23 3PX 0.00706 0.00191 0.00355 0.01977 -0.01983 24 3PY 0.00408 -0.00355 -0.00601 -0.01983 0.04267 25 3PZ 0.00265 -0.00466 0.00269 -0.01383 -0.00798 26 4 H 1S -0.05315 -0.08931 -0.05156 -0.66798 0.38566 27 2S -0.91770 -1.41329 -0.81596 0.13036 -0.07526 28 3PX -0.00706 0.00191 -0.00355 0.01977 0.01983 29 3PY 0.00408 0.00355 -0.00601 0.01983 0.04267 30 3PZ 0.00265 0.00466 0.00269 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 1 1 N 1S 0.01152 0.00000 0.00000 0.06787 -0.07921 2 2S -0.12800 0.00000 0.00000 -0.67776 -1.49883 3 2PX 0.00000 0.00000 -0.88746 0.00000 0.00000 4 2PY 0.00000 0.88746 0.00000 0.00000 0.00000 5 2PZ -0.96691 0.00000 0.00000 0.07972 0.15966 6 3S -0.16742 0.00000 0.00000 1.06762 3.94929 7 3PX 0.00000 0.00000 1.54925 0.00000 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8 9 10 6 3S 0.58856 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41438 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 -0.02373 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 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02293 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02293 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02293 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 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 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90993 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77850 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703104 0.337977 0.337977 0.337977 2 H 0.337977 0.487748 -0.032369 -0.032369 3 H 0.337977 -0.032369 0.487748 -0.032369 4 H 0.337977 -0.032369 -0.032369 0.487748 Mulliken charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239012 4 H 0.239012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391096 2 H 0.130366 3 H 0.130365 4 H 0.130365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189453302802D+01 E-N=-1.556686052274D+02 KE= 5.604584504235D+01 Symmetry A' KE= 5.342561681834D+01 Symmetry A" KE= 2.620228224014D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305679 21.960789 2 (A1)--O -0.844658 1.812567 3 (E)--O -0.450299 1.310114 4 (E)--O -0.450299 1.310114 5 (A1)--O -0.253173 1.629339 6 (A1)--V 0.079853 1.024139 7 (E)--V 0.169229 1.055068 8 (E)--V 0.169229 1.055068 9 (E)--V 0.678514 1.653216 10 (E)--V 0.678514 1.653216 11 (A1)--V 0.714370 2.707932 12 (E)--V 0.875556 2.900611 13 (E)--V 0.875556 2.900611 14 (A1)--V 0.885527 2.592084 15 (A1)--V 1.133713 2.048000 16 (E)--V 1.418788 2.413211 17 (E)--V 1.418788 2.413211 18 (A1)--V 1.830525 2.869845 19 (A2)--V 2.093768 2.922625 20 (E)--V 2.242203 3.248019 21 (E)--V 2.242203 3.248019 22 (E)--V 2.346417 3.392927 23 (E)--V 2.346417 3.392927 24 (A1)--V 2.792544 3.726748 25 (E)--V 2.950702 3.924545 26 (E)--V 2.950702 3.924545 27 (A1)--V 3.198541 5.751793 28 (E)--V 3.428957 5.351940 29 (E)--V 3.428957 5.351940 30 (A1)--V 3.904620 8.821221 Total kinetic energy from orbitals= 5.604584504235D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.067 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.116 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 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) 1.53302 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20835 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 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) 1.83298 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41121 12 N 1 dxz Ryd( 3d) 0.00163 2.29431 13 N 1 dyz Ryd( 3d) 0.00163 2.29431 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41121 15 N 1 dz2 Ryd( 3d) 0.00194 2.07971 16 H 2 S Val( 1S) 0.62249 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00034 2.31980 19 H 2 py Ryd( 2p) 0.00053 2.93335 20 H 2 pz Ryd( 2p) 0.00066 2.40556 21 H 3 S Val( 1S) 0.62249 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00048 2.77996 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00066 2.40556 26 H 4 S Val( 1S) 0.62249 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77996 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00066 2.40556 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 0.62249 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 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( 25.38%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -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 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0017 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0000 0.1501 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1300 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)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( 24.87%)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( 24.87%)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 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 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 -0.31756 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20800 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40918 12. RY*( 7) N 1 0.00000 2.29064 13. RY*( 8) N 1 0.00000 2.29041 14. RY*( 9) N 1 0.00000 2.40940 15. RY*( 10) N 1 0.00000 2.08113 16. RY*( 1) H 2 0.00112 1.11331 17. RY*( 2) H 2 0.00045 1.84843 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 1.11331 21. RY*( 2) H 3 0.00045 1.84843 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 1.11331 25. RY*( 2) H 4 0.00045 1.84843 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94717 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 9.99429 ( 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0221 -0.0036 0.0009 4.1209 4.3119 4.3125 Low frequencies --- 1089.3110 1693.9272 1693.9272 Diagonal vibrational polarizability: 0.1277253 0.1277258 3.3009989 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1089.3110 1693.9272 1693.9272 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4464 13.5586 13.5587 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.3570 3589.9183 3589.9183 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2512 8.2639 8.2639 IR Inten -- 1.0588 0.2694 0.2694 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - 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 -- 6.14414 6.14414 9.48322 X 0.31883 0.94781 0.00000 Y 0.94781 -0.31883 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09697 14.09697 9.13338 Rotational constants (GHZ): 293.73356 293.73356 190.30896 Zero-point vibrational energy 90427.9 (Joules/Mol) 21.61278 (Kcal/Mol) Vibrational temperatures: 1567.27 2437.18 2437.18 4980.11 5165.09 (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= 0.016403 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= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285145D-07 -7.544934 -17.372853 Total V=0 0.198301D+09 8.297324 19.105295 Vib (Bot) 0.144629D-15 -15.839744 -36.472358 Vib (V=0) 0.100581D+01 0.002515 0.005790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713944D+02 1.853664 4.268220 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000001724 2 1 0.000000000 0.000003324 0.000000575 3 1 0.000002879 -0.000001662 0.000000575 4 1 -0.000002879 -0.000001662 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001759 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002836 RMS 0.000002367 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: R1 R2 R3 A1 A2 R1 0.44952 R2 -0.00256 0.44952 R3 -0.00256 -0.00256 0.44952 A1 0.00870 0.00870 -0.00722 0.05337 A2 0.02140 -0.00142 0.02397 -0.04151 0.14021 A3 -0.00142 0.02140 0.02397 -0.04151 -0.02110 D1 -0.01807 -0.01807 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14021 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04539 0.15059 0.15953 0.44971 0.45387 Eigenvalues --- 0.45406 Angle between quadratic step and forces= 50.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.76D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84561 0.00000 0.00000 -0.00002 -0.00002 1.84559 A2 1.84561 0.00000 0.00000 -0.00002 -0.00002 1.84559 A3 1.84561 0.00000 0.00000 -0.00002 -0.00002 1.84559 D1 -1.95243 0.00000 0.00000 0.00005 0.00005 -1.95238 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.261292D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7458 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7458 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7458 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RB3LYP|6-31G(d,p)|H3N1|LLT15|22-Fe b-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||nh3 optimisation||0,1|N,0.,0.000000001,-0.1322172505|H,-0. 000000003,-0.9371859838,0.2652088724|H,-0.8116268694,0.468592996,0.265 2088724|H,0.8116268724,0.4685929908,0.2652088724||Version=EM64W-G09Rev D.01|State=1-A1|HF=-56.5577687|RMSD=1.771e-019|RMSF=1.759e-006|ZeroPoi nt=0.0344422|Thermal=0.0373051|Dipole=0.,0.,0.7264328|DipoleDeriv=-0.3 088848,0.,0.,0.,-0.3088861,0.0000009,0.,0.0000014,-0.5555176,0.1613286 ,0.,0.,0.,0.0445957,0.093771,0.,0.1861255,0.1851725,0.0737785,0.050547 2,0.0812085,0.050547,0.1321453,-0.0468857,0.1611898,-0.0930631,0.18517 25,0.0737785,-0.0505472,-0.0812085,-0.050547,0.1321453,-0.0468857,-0.1 611898,-0.0930631,0.1851725|Polar=9.8262787,0.,9.8262738,0.,0.0000052, 6.0673545|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63161672,0.,0.63161683, 0.,-0.00000006,0.22809766,-0.06038679,0.,0.,0.05982654,0.,-0.36069120, 0.11894207,0.,0.39661526,0.,0.17856156,-0.07603258,0.,-0.14161619,0.07 582514,-0.28561503,0.13003555,0.10300686,0.00028013,-0.00278240,0.0024 2568,0.31241808,0.13003560,-0.13546285,-0.05947102,0.03437876,-0.01796 203,-0.01847269,-0.14583379,0.14402372,0.15463883,-0.08928077,-0.07603 256,-0.01478498,0.01133705,0.00010372,-0.12264321,0.07080809,0.0758251 4,-0.28561503,-0.13003555,-0.10300686,0.00028013,0.00278240,-0.0024256 8,-0.02708312,-0.01858058,-0.01721066,0.31241808,-0.13003560,-0.135462 85,-0.05947102,-0.03437876,-0.01796203,-0.01847269,0.01858058,0.009401 21,0.00713565,0.14583379,0.14402372,-0.15463883,-0.08928077,-0.0760325 6,0.01478498,0.01133705,0.00010372,0.01721066,0.00713565,0.00010372,0. 12264322,0.07080809,0.07582514||0.,0.,0.00000172,0.,-0.00000332,-0.000 00057,-0.00000288,0.00000166,-0.00000057,0.00000288,0.00000166,-0.0000 0057|||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 22 14:52:32 2016.