Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8832. 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 21-Feb-2019 ****************************************** %chk=H:\1styearlab\JUNHUANGXIE_NH3_OPTF_POP_2.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq rb3lyp/6-31g(d,p) pop=(full,nbo) ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 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=-5,116=1/1,2,3; 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=3/3(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=-5,116=1/1,2,3; 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=3/3(-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. 0.11925 H 0. 0.93716 -0.27825 H -0.81161 -0.46858 -0.27825 H 0.81161 -0.46858 -0.27825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7411 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7411 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7412 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.857 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202788 293.7202788 190.3178853 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 11.8944762535 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 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577686244 A.U. after 10 cycles NFock= 10 Conv=0.76D-09 -V/T= 2.0091 ********************************************************************** 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 -0.84467 -0.45029 -0.45029 -0.25319 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375 Alpha virt. eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225 Alpha virt. eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065 Alpha virt. eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90458 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84467 -0.45029 -0.45029 -0.25319 1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07654 2 2S 0.03460 0.41530 0.00000 0.00000 0.16192 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 -0.10803 0.00000 0.00000 0.55312 6 3S 0.00385 0.41232 0.00000 0.00000 0.35255 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 -0.04824 0.00000 0.00000 0.45259 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 -0.02983 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02983 0.00000 16 2 H 1S 0.00011 0.14703 0.00000 0.28242 -0.06580 17 2S -0.00042 0.02021 0.00000 0.20978 -0.06994 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 -0.06580 22 2S -0.00042 0.02021 -0.18168 -0.10489 -0.06994 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 -0.06580 27 2S -0.00042 0.02021 0.18168 -0.10489 -0.06994 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 0.16922 0.16922 0.67851 0.67851 1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41598 0.00000 -0.34635 0.00000 4 2PY 0.00000 0.00000 -0.41598 0.00000 -0.34635 5 2PZ -0.19609 0.00000 0.00000 0.00000 0.00000 6 3S 1.81053 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00228 0.00000 1.08766 0.00000 8 3PY 0.00000 0.00000 -1.00228 0.00000 1.08766 9 3PZ -0.47381 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.00000 0.11800 11 4YY -0.04056 0.00000 0.00623 0.00000 -0.11800 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.13625 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08632 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08632 16 2 H 1S -0.05315 0.00000 0.10314 0.00000 -0.77133 17 2S -0.91769 0.00000 1.63189 0.00000 0.15062 18 3PX 0.00000 0.00805 0.00000 0.05411 0.00000 19 3PY -0.00815 0.00000 0.00013 0.00000 0.00832 20 3PZ 0.00265 0.00000 -0.00539 0.00000 0.01596 21 3 H 1S -0.05315 0.08932 -0.05157 0.66799 0.38566 22 2S -0.91769 1.41326 -0.81595 -0.13044 -0.07531 23 3PX 0.00706 0.00191 0.00355 0.01977 -0.01983 24 3PY 0.00407 -0.00355 -0.00601 -0.01983 0.04266 25 3PZ 0.00265 -0.00466 0.00269 -0.01383 -0.00798 26 4 H 1S -0.05315 -0.08932 -0.05157 -0.66799 0.38566 27 2S -0.91769 -1.41326 -0.81595 0.13044 -0.07531 28 3PX -0.00706 0.00191 -0.00355 0.01977 0.01983 29 3PY 0.00407 0.00355 -0.00601 0.01983 0.04266 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 0.87555 0.87555 0.88555 1.13375 1 1 N 1S 0.01152 0.00000 0.00000 0.06786 -0.07922 2 2S -0.12802 0.00000 0.00000 -0.67802 -1.49869 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 -0.96690 0.00000 0.00000 0.07975 0.15968 6 3S -0.16743 0.00000 0.00000 1.06827 3.94907 7 3PX 0.00000 1.54924 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54924 0.00000 0.00000 9 3PZ 1.13535 0.00000 0.00000 0.05465 -0.74742 10 4XX -0.08156 0.00000 0.14603 0.05892 -0.37784 11 4YY -0.08156 0.00000 -0.14603 0.05892 -0.37784 12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04246 13 4XY 0.00000 -0.16863 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12871 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12871 0.00000 0.00000 16 2 H 1S 0.00345 0.00000 -0.46188 0.64625 -0.30297 17 2S 0.20539 0.00000 1.58484 -0.58633 -0.77966 18 3PX 0.00000 -0.03636 0.00000 0.00000 0.00000 19 3PY -0.05281 0.00000 -0.14791 0.11196 -0.01881 20 3PZ 0.00870 0.00000 0.07698 0.01076 -0.08702 21 3 H 1S 0.00345 -0.40000 0.23094 0.64625 -0.30297 22 2S 0.20539 1.37251 -0.79242 -0.58633 -0.77966 23 3PX 0.04573 0.10184 -0.07979 -0.09696 0.01629 24 3PY 0.02640 0.07979 -0.00971 -0.05598 0.00941 25 3PZ 0.00870 0.06667 -0.03849 0.01076 -0.08702 26 4 H 1S 0.00345 0.40000 0.23094 0.64625 -0.30297 27 2S 0.20539 -1.37251 -0.79242 -0.58633 -0.77966 28 3PX -0.04573 0.10184 0.07979 0.09696 -0.01629 29 3PY 0.02640 -0.07979 -0.00971 -0.05598 0.00941 30 3PZ 0.00870 -0.06667 -0.03849 0.01076 -0.08702 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65063 0.00000 0.00000 3 2PX 0.00000 0.01933 0.00000 0.00000 0.00000 4 2PY 0.01933 0.00000 0.00000 0.00000 -0.15884 5 2PZ 0.00000 0.00000 0.01947 0.00000 0.00000 6 3S 0.00000 0.00000 1.92995 0.00000 0.00000 7 3PX 0.00000 0.15545 0.00000 0.00000 0.00000 8 3PY 0.15545 0.00000 0.00000 0.00000 0.69174 9 3PZ 0.00000 0.00000 -0.68234 0.00000 0.00000 10 4XX -0.35775 0.00000 0.25681 0.00000 -0.38888 11 4YY 0.35775 0.00000 0.25681 0.00000 0.38888 12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000 13 4XY 0.00000 -0.41310 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51783 0.00000 0.00000 0.00000 15 4YZ 0.51783 0.00000 0.00000 0.00000 -0.22624 16 2 H 1S -0.07433 0.00000 -0.47187 0.00000 -0.52310 17 2S -0.02768 0.00000 -0.28020 0.00000 -0.00521 18 3PX 0.00000 -0.27506 0.00000 0.58770 0.00000 19 3PY 0.10269 0.00000 0.00655 0.00000 -0.47177 20 3PZ 0.26979 0.00000 0.22796 0.00000 -0.35476 21 3 H 1S 0.03716 0.06437 -0.47187 0.00000 0.26155 22 2S 0.01384 0.02397 -0.28020 0.00000 0.00260 23 3PX 0.16357 0.00825 -0.00567 -0.29385 -0.05461 24 3PY -0.18062 0.16357 -0.00327 0.50897 -0.37718 25 3PZ -0.13489 -0.23364 0.22796 0.00000 0.17738 26 4 H 1S 0.03716 -0.06437 -0.47187 0.00000 0.26155 27 2S 0.01384 -0.02397 -0.28020 0.00000 0.00260 28 3PX -0.16357 0.00825 0.00567 -0.29385 0.05461 29 3PY -0.18062 -0.16357 -0.00327 -0.50897 -0.37718 30 3PZ -0.13489 0.23364 0.22796 0.00000 0.17738 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15538 0.00000 3 2PX -0.15884 0.00000 0.17571 0.00000 0.00000 4 2PY 0.00000 0.17571 0.00000 0.00000 -0.03648 5 2PZ 0.00000 0.00000 0.00000 -0.09993 0.00000 6 3S 0.00000 0.00000 0.00000 0.40960 0.00000 7 3PX 0.69174 0.00000 0.06152 0.00000 0.00000 8 3PY 0.00000 0.06152 0.00000 0.00000 0.37302 9 3PZ 0.00000 0.00000 0.00000 -0.50878 0.00000 10 4XX 0.00000 0.34863 0.00000 -0.29379 0.65721 11 4YY 0.00000 -0.34863 0.00000 -0.29379 -0.65721 12 4ZZ 0.00000 0.00000 0.00000 0.76681 0.00000 13 4XY -0.44904 0.00000 0.40256 0.00000 0.00000 14 4XZ -0.22624 0.00000 0.58963 0.00000 0.00000 15 4YZ 0.00000 0.58963 0.00000 0.00000 -0.56642 16 2 H 1S 0.00000 0.34203 0.00000 -0.07345 -0.00832 17 2S 0.00000 -0.27317 0.00000 -0.12525 -0.15532 18 3PX -0.34565 0.00000 -0.30571 0.00000 0.00000 19 3PY 0.00000 0.03875 0.00000 0.30778 0.10071 20 3PZ 0.00000 -0.58810 0.00000 0.56270 0.38693 21 3 H 1S 0.45302 -0.17101 -0.29620 -0.07345 0.00416 22 2S 0.00451 0.13659 0.23658 -0.12525 0.07766 23 3PX -0.44024 0.14915 -0.04737 -0.26654 0.38691 24 3PY -0.05461 -0.21959 0.14915 -0.15389 -0.56944 25 3PZ 0.30723 0.29405 0.50931 0.56270 -0.19346 26 4 H 1S -0.45302 -0.17101 0.29620 -0.07345 0.00416 27 2S -0.00451 0.13659 -0.23658 -0.12525 0.07766 28 3PX -0.44024 -0.14915 -0.04737 0.26654 -0.38691 29 3PY 0.05461 -0.21959 -0.14915 -0.15389 -0.56944 30 3PZ -0.30723 0.29405 -0.50931 0.56270 -0.19346 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90458 1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72557 0.00000 0.00000 0.89697 3 2PX 0.03648 0.00000 0.84046 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84046 0.00000 5 2PZ 0.00000 -0.41196 0.00000 0.00000 0.39014 6 3S 0.00000 2.02296 0.00000 0.00000 2.56990 7 3PX -0.37302 0.00000 0.98055 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98055 0.00000 9 3PZ 0.00000 -0.40242 0.00000 0.00000 -0.18351 10 4XX 0.00000 -0.11246 0.00000 -0.82252 -1.76459 11 4YY 0.00000 -0.11246 0.00000 0.82252 -1.76459 12 4ZZ 0.00000 -0.69930 0.00000 0.00000 -1.34719 13 4XY -0.75889 0.00000 -0.94977 0.00000 0.00000 14 4XZ 0.56642 0.00000 -0.88995 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88995 0.00000 16 2 H 1S 0.00000 -0.41678 0.00000 -1.04141 0.42432 17 2S 0.00000 -0.45541 0.00000 -0.64734 -0.38183 18 3PX 0.79283 0.00000 -0.08443 0.00000 0.00000 19 3PY 0.00000 0.66576 0.00000 1.10896 -0.43624 20 3PZ 0.00000 -0.28784 0.00000 -0.46430 0.25283 21 3 H 1S -0.00721 -0.41678 0.90189 0.52071 0.42432 22 2S -0.13451 -0.45541 0.56061 0.32367 -0.38183 23 3PX 0.12268 -0.57656 0.81061 0.51676 0.37779 24 3PY -0.38691 -0.33288 0.51676 0.21391 0.21812 25 3PZ 0.33509 -0.28784 0.40210 0.23215 0.25283 26 4 H 1S 0.00721 -0.41678 -0.90189 0.52071 0.42432 27 2S 0.13451 -0.45541 -0.56061 0.32367 -0.38183 28 3PX 0.12268 0.57656 0.81061 -0.51676 -0.37779 29 3PY 0.38691 -0.33288 -0.51676 0.21391 0.21812 30 3PZ -0.33509 -0.28784 -0.40210 0.23215 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 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 0.51110 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 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 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 0.10082 -0.23420 -0.13522 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 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 0.10082 0.23420 -0.13522 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 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 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 0.00000 0.09668 -0.06526 -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 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -0.04834 -0.06526 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 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -0.04834 -0.06526 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 0.01533 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 -0.01685 17 2S 0.00425 0.00484 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 0.00484 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 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -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 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13364 0.09862 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 0.13364 0.09862 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 0.13364 0.09862 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 -0.02721 0.39979 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 0.63523 6 3S -0.03634 0.35434 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 0.26541 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 0.02603 0.00000 0.08074 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 0.02603 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 0.02603 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 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 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 0.01594 -0.00134 17 2S -0.02294 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 0.01594 0.00025 22 2S -0.02294 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 0.01594 0.00025 27 2S -0.02294 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 0.09862 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 0.09862 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 0.09862 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 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96719 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 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 6.703120 0.337966 0.337966 0.337966 2 H 0.337966 0.487769 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487769 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487769 Mulliken charges: 1 1 N -0.717017 2 H 0.239006 3 H 0.239006 4 H 0.239006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447625349D+01 E-N=-1.556684742569D+02 KE= 5.604584941728D+01 Symmetry A' KE= 5.342562248620D+01 Symmetry A" KE= 2.620226931081D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305684 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629355 6 (A1)--V 0.079850 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653206 10 (E)--V 0.678505 1.653206 11 (A1)--V 0.714366 2.707911 12 (E)--V 0.875550 2.900595 13 (E)--V 0.875550 2.900595 14 (A1)--V 0.885552 2.592169 15 (A1)--V 1.133749 2.048007 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093794 2.922652 20 (E)--V 2.242250 3.248057 21 (E)--V 2.242250 3.248057 22 (E)--V 2.346341 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792640 3.726855 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198495 5.751671 28 (E)--V 3.428972 5.351881 29 (E)--V 3.428972 5.351881 30 (A1)--V 3.904585 8.821338 Total kinetic energy from orbitals= 5.604584941728D+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 ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53306 -0.57738 3 N 1 S Ryd( 3S) 0.00043 1.20840 4 N 1 S Ryd( 4S) 0.00000 3.73002 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) 1.83293 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41112 12 N 1 dxz Ryd( 3d) 0.00163 2.29439 13 N 1 dyz Ryd( 3d) 0.00163 2.29439 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41112 15 N 1 dz2 Ryd( 3d) 0.00194 2.07965 16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00034 2.31978 19 H 2 py Ryd( 2p) 0.00053 2.93330 20 H 2 pz Ryd( 2p) 0.00066 2.40560 21 H 3 S Val( 1S) 0.62250 0.13595 22 H 3 S Ryd( 2S) 0.00093 0.57864 23 H 3 px Ryd( 2p) 0.00048 2.77992 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00066 2.40560 26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57864 28 H 4 px Ryd( 2p) 0.00048 2.77992 29 H 4 py Ryd( 2p) 0.00039 2.47316 30 H 4 pz Ryd( 2p) 0.00066 2.40560 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12513 1.99982 6.11102 0.01429 8.12513 H 2 0.37504 0.00000 0.62250 0.00246 0.62496 H 3 0.37504 0.00000 0.62250 0.00246 0.62496 H 4 0.37504 0.00000 0.62250 0.00246 0.62496 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 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( 25.39%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0000 0.0017 -0.5217 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.0000 0.1501 0.8436 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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0015 -0.0009 -0.5217 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 -0.1300 -0.0751 0.8436 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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0015 -0.0009 -0.5217 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.1300 -0.0751 0.8436 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 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 -0.60416 2. BD ( 1) N 1 - H 3 1.99909 -0.60416 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31759 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20804 7. RY*( 2) N 1 0.00000 3.73002 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 2.40909 12. RY*( 7) N 1 0.00000 2.29072 13. RY*( 8) N 1 0.00000 2.29050 14. RY*( 9) N 1 0.00000 2.40932 15. RY*( 10) N 1 0.00000 2.08106 16. RY*( 1) H 2 0.00112 1.11309 17. RY*( 2) H 2 0.00045 1.84866 18. RY*( 3) H 2 0.00034 2.31978 19. RY*( 4) H 2 0.00000 2.94716 20. RY*( 1) H 3 0.00112 1.11309 21. RY*( 2) H 3 0.00045 1.84866 22. RY*( 3) H 3 0.00034 2.31978 23. RY*( 4) H 3 0.00000 2.94716 24. RY*( 1) H 4 0.00112 1.11309 25. RY*( 2) H 4 0.00045 1.84866 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94716 28. BD*( 1) N 1 - H 2 0.00000 0.48617 29. BD*( 1) N 1 - H 3 0.00000 0.48617 30. BD*( 1) N 1 - H 4 0.00000 0.48617 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 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 -0.000022396 2 1 0.000000000 -0.000004435 0.000007465 3 1 0.000003840 0.000002217 0.000007465 4 1 -0.000003840 0.000002217 0.000007465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022396 RMS 0.000007788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006998 RMS 0.000006169 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44662 R2 0.00000 0.44662 R3 0.00000 0.00000 0.44662 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 0.00791 ITU= 0 Eigenvalues --- 0.06639 0.16000 0.16000 0.44662 0.44662 Eigenvalues --- 0.44662 RFO step: Lambda= 0.00000000D+00 EMin= 6.63921639D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 -0.00001 0.00000 -0.00002 -0.00002 1.92368 R2 1.92370 -0.00001 0.00000 -0.00002 -0.00002 1.92368 R3 1.92370 -0.00001 0.00000 -0.00002 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00005 0.00005 1.84558 A2 1.84553 0.00001 0.00000 0.00005 0.00005 1.84558 A3 1.84553 0.00001 0.00000 0.00005 0.00005 1.84558 D1 -1.95227 -0.00001 0.00000 -0.00010 -0.00010 -1.95237 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000066 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-8.515773D-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) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.857 -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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202788 293.7202788 190.3178853 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|H3N1|JX2918| 21-Feb-2019|0||# opt freq rb3lyp/6-31g(d,p) pop=(full,nbo)||nh3 optimi sation||0,1|N,0.,0.,0.119249|H,-0.0000000842,0.937164,-0.278248|H,-0.8 116077894,-0.468582073,-0.278248|H,0.8116078736,-0.468581927,-0.278248 ||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577686|RMSD=7.602e-010|R MSF=7.788e-006|Dipole=0.,0.,-0.7265184|Quadrupole=0.6351984,0.6351984, -1.2703968,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 10:34:11 2019. 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=-5,116=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: "H:\1styearlab\JUNHUANGXIE_NH3_OPTF_POP_2.chk" ---------------- nh3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.119249 H,0,-0.0000000842,0.937164,-0.278248 H,0,-0.8116077894,-0.468582073,-0.278248 H,0,0.8116078736,-0.468581927,-0.278248 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) 105.7412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7412 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7412 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.857 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 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 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202788 293.7202788 190.3178853 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 11.8944762535 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: "H:\1styearlab\JUNHUANGXIE_NH3_OPTF_POP_2.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=991373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577686244 A.U. after 1 cycles NFock= 1 Conv=0.97D-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=969307. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+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= 3.55D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.39D-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 -0.84467 -0.45029 -0.45029 -0.25319 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375 Alpha virt. eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225 Alpha virt. eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065 Alpha virt. eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90458 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84467 -0.45029 -0.45029 -0.25319 1 1 N 1S 0.99274 -0.20026 0.00000 0.00000 -0.07654 2 2S 0.03460 0.41530 0.00000 0.00000 0.16192 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 -0.10803 0.00000 0.00000 0.55312 6 3S 0.00385 0.41232 0.00000 0.00000 0.35255 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 -0.04824 0.00000 0.00000 0.45259 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 -0.02983 0.00000 15 4YZ 0.00000 0.00000 -0.02983 0.00000 0.00000 16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06580 17 2S -0.00042 0.02021 0.20978 0.00000 -0.06994 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 -0.06580 22 2S -0.00042 0.02021 -0.10489 -0.18168 -0.06994 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 -0.06580 27 2S -0.00042 0.02021 -0.10489 0.18168 -0.06994 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 0.16922 0.16922 0.67851 0.67851 1 1 N 1S -0.12778 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41598 0.00000 -0.34635 0.00000 4 2PY 0.00000 0.00000 -0.41598 0.00000 -0.34635 5 2PZ -0.19609 0.00000 0.00000 0.00000 0.00000 6 3S 1.81053 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00228 0.00000 1.08766 0.00000 8 3PY 0.00000 0.00000 -1.00228 0.00000 1.08766 9 3PZ -0.47381 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.00000 0.11800 11 4YY -0.04056 0.00000 0.00623 0.00000 -0.11800 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.13625 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08632 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08632 16 2 H 1S -0.05315 0.00000 0.10314 0.00000 -0.77133 17 2S -0.91769 0.00000 1.63189 0.00000 0.15062 18 3PX 0.00000 0.00805 0.00000 0.05411 0.00000 19 3PY -0.00815 0.00000 0.00013 0.00000 0.00832 20 3PZ 0.00265 0.00000 -0.00539 0.00000 0.01596 21 3 H 1S -0.05315 0.08932 -0.05157 0.66799 0.38566 22 2S -0.91769 1.41326 -0.81595 -0.13044 -0.07531 23 3PX 0.00706 0.00191 0.00355 0.01977 -0.01983 24 3PY 0.00407 -0.00355 -0.00601 -0.01983 0.04266 25 3PZ 0.00265 -0.00466 0.00269 -0.01383 -0.00798 26 4 H 1S -0.05315 -0.08932 -0.05157 -0.66799 0.38566 27 2S -0.91769 -1.41326 -0.81595 0.13044 -0.07531 28 3PX -0.00706 0.00191 -0.00355 0.01977 0.01983 29 3PY 0.00407 0.00355 -0.00601 0.01983 0.04266 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 0.87555 0.87555 0.88555 1.13375 1 1 N 1S 0.01152 0.00000 0.00000 0.06786 -0.07922 2 2S -0.12802 0.00000 0.00000 -0.67802 -1.49869 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 -0.96690 0.00000 0.00000 0.07975 0.15968 6 3S -0.16743 0.00000 0.00000 1.06827 3.94907 7 3PX 0.00000 1.54924 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54924 0.00000 0.00000 9 3PZ 1.13535 0.00000 0.00000 0.05465 -0.74742 10 4XX -0.08156 0.00000 0.14603 0.05892 -0.37784 11 4YY -0.08156 0.00000 -0.14603 0.05892 -0.37784 12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04246 13 4XY 0.00000 -0.16863 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12871 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12871 0.00000 0.00000 16 2 H 1S 0.00345 0.00000 -0.46188 0.64625 -0.30297 17 2S 0.20539 0.00000 1.58484 -0.58633 -0.77966 18 3PX 0.00000 -0.03636 0.00000 0.00000 0.00000 19 3PY -0.05281 0.00000 -0.14791 0.11196 -0.01881 20 3PZ 0.00870 0.00000 0.07698 0.01076 -0.08702 21 3 H 1S 0.00345 -0.40000 0.23094 0.64625 -0.30297 22 2S 0.20539 1.37251 -0.79242 -0.58633 -0.77966 23 3PX 0.04573 0.10184 -0.07979 -0.09696 0.01629 24 3PY 0.02640 0.07979 -0.00971 -0.05598 0.00941 25 3PZ 0.00870 0.06667 -0.03849 0.01076 -0.08702 26 4 H 1S 0.00345 0.40000 0.23094 0.64625 -0.30297 27 2S 0.20539 -1.37251 -0.79242 -0.58633 -0.77966 28 3PX -0.04573 0.10184 0.07979 0.09696 -0.01629 29 3PY 0.02640 -0.07979 -0.00971 -0.05598 0.00941 30 3PZ 0.00870 -0.06667 -0.03849 0.01076 -0.08702 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65063 0.00000 0.00000 3 2PX 0.01933 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01933 0.00000 0.00000 -0.15884 5 2PZ 0.00000 0.00000 0.01947 0.00000 0.00000 6 3S 0.00000 0.00000 1.92995 0.00000 0.00000 7 3PX 0.15545 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15545 0.00000 0.00000 0.69174 9 3PZ 0.00000 0.00000 -0.68234 0.00000 0.00000 10 4XX 0.00000 -0.35775 0.25681 0.00000 -0.38888 11 4YY 0.00000 0.35775 0.25681 0.00000 0.38888 12 4ZZ 0.00000 0.00000 -0.87788 0.00000 0.00000 13 4XY -0.41310 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51783 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51783 0.00000 0.00000 -0.22624 16 2 H 1S 0.00000 -0.07433 -0.47187 0.00000 -0.52310 17 2S 0.00000 -0.02768 -0.28020 0.00000 -0.00521 18 3PX -0.27506 0.00000 0.00000 0.58770 0.00000 19 3PY 0.00000 0.10269 0.00655 0.00000 -0.47177 20 3PZ 0.00000 0.26979 0.22796 0.00000 -0.35476 21 3 H 1S 0.06437 0.03716 -0.47187 0.00000 0.26155 22 2S 0.02397 0.01384 -0.28020 0.00000 0.00260 23 3PX 0.00825 0.16357 -0.00567 -0.29385 -0.05461 24 3PY 0.16357 -0.18062 -0.00327 0.50897 -0.37718 25 3PZ -0.23364 -0.13489 0.22796 0.00000 0.17738 26 4 H 1S -0.06437 0.03716 -0.47187 0.00000 0.26155 27 2S -0.02397 0.01384 -0.28020 0.00000 0.00260 28 3PX 0.00825 -0.16357 0.00567 -0.29385 0.05461 29 3PY -0.16357 -0.18062 -0.00327 -0.50897 -0.37718 30 3PZ 0.23364 -0.13489 0.22796 0.00000 0.17738 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15538 0.00000 3 2PX -0.15884 0.00000 0.17571 0.00000 0.00000 4 2PY 0.00000 0.17571 0.00000 0.00000 -0.03648 5 2PZ 0.00000 0.00000 0.00000 -0.09993 0.00000 6 3S 0.00000 0.00000 0.00000 0.40960 0.00000 7 3PX 0.69174 0.00000 0.06152 0.00000 0.00000 8 3PY 0.00000 0.06152 0.00000 0.00000 0.37302 9 3PZ 0.00000 0.00000 0.00000 -0.50878 0.00000 10 4XX 0.00000 0.34863 0.00000 -0.29379 0.65721 11 4YY 0.00000 -0.34863 0.00000 -0.29379 -0.65721 12 4ZZ 0.00000 0.00000 0.00000 0.76681 0.00000 13 4XY -0.44904 0.00000 0.40256 0.00000 0.00000 14 4XZ -0.22624 0.00000 0.58963 0.00000 0.00000 15 4YZ 0.00000 0.58963 0.00000 0.00000 -0.56642 16 2 H 1S 0.00000 0.34203 0.00000 -0.07345 -0.00832 17 2S 0.00000 -0.27317 0.00000 -0.12525 -0.15532 18 3PX -0.34565 0.00000 -0.30571 0.00000 0.00000 19 3PY 0.00000 0.03875 0.00000 0.30778 0.10071 20 3PZ 0.00000 -0.58810 0.00000 0.56270 0.38693 21 3 H 1S 0.45302 -0.17101 -0.29620 -0.07345 0.00416 22 2S 0.00451 0.13659 0.23658 -0.12525 0.07766 23 3PX -0.44024 0.14915 -0.04737 -0.26654 0.38691 24 3PY -0.05461 -0.21959 0.14915 -0.15389 -0.56944 25 3PZ 0.30723 0.29405 0.50931 0.56270 -0.19346 26 4 H 1S -0.45302 -0.17101 0.29620 -0.07345 0.00416 27 2S -0.00451 0.13659 -0.23658 -0.12525 0.07766 28 3PX -0.44024 -0.14915 -0.04737 0.26654 -0.38691 29 3PY 0.05461 -0.21959 -0.14915 -0.15389 -0.56944 30 3PZ -0.30723 0.29405 -0.50931 0.56270 -0.19346 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90458 1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72557 0.00000 0.00000 0.89697 3 2PX 0.03648 0.00000 0.84046 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84046 0.00000 5 2PZ 0.00000 -0.41196 0.00000 0.00000 0.39014 6 3S 0.00000 2.02296 0.00000 0.00000 2.56990 7 3PX -0.37302 0.00000 0.98055 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98055 0.00000 9 3PZ 0.00000 -0.40242 0.00000 0.00000 -0.18351 10 4XX 0.00000 -0.11246 0.00000 -0.82252 -1.76459 11 4YY 0.00000 -0.11246 0.00000 0.82252 -1.76459 12 4ZZ 0.00000 -0.69930 0.00000 0.00000 -1.34719 13 4XY -0.75889 0.00000 -0.94977 0.00000 0.00000 14 4XZ 0.56642 0.00000 -0.88995 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88995 0.00000 16 2 H 1S 0.00000 -0.41678 0.00000 -1.04141 0.42432 17 2S 0.00000 -0.45541 0.00000 -0.64734 -0.38183 18 3PX 0.79283 0.00000 -0.08443 0.00000 0.00000 19 3PY 0.00000 0.66576 0.00000 1.10896 -0.43624 20 3PZ 0.00000 -0.28784 0.00000 -0.46430 0.25283 21 3 H 1S -0.00721 -0.41678 0.90189 0.52071 0.42432 22 2S -0.13451 -0.45541 0.56061 0.32367 -0.38183 23 3PX 0.12268 -0.57656 0.81061 0.51676 0.37779 24 3PY -0.38691 -0.33288 0.51676 0.21391 0.21812 25 3PZ 0.33509 -0.28784 0.40210 0.23215 0.25283 26 4 H 1S 0.00721 -0.41678 -0.90189 0.52071 0.42432 27 2S 0.13451 -0.45541 -0.56061 0.32367 -0.38183 28 3PX 0.12268 0.57656 0.81061 -0.51676 -0.37779 29 3PY 0.38691 -0.33288 -0.51676 0.21391 0.21812 30 3PZ -0.33509 -0.28784 -0.40210 0.23215 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 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 0.51110 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 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 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 0.10082 -0.23420 -0.13522 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 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 0.10082 0.23420 -0.13522 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 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 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 0.00000 0.09668 -0.06526 -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 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -0.04834 -0.06526 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 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -0.04834 -0.06526 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 0.01533 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 -0.01685 17 2S 0.00425 0.00484 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 0.00484 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 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24 25 21 3 H 1S 0.21141 22 2S 0.13364 0.09862 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 0.13364 0.09862 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 -0.02721 0.39979 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 0.63523 6 3S -0.03634 0.35434 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 0.26541 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 0.02603 0.00000 0.08074 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 0.02603 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 0.02603 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 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 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 0.01594 -0.00134 17 2S -0.02294 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 0.01594 0.00025 22 2S -0.02294 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 0.01594 0.00025 27 2S -0.02294 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 0.09862 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 0.09862 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 0.09862 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 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96719 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 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 6.703120 0.337966 0.337966 0.337966 2 H 0.337966 0.487769 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487769 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487769 Mulliken charges: 1 1 N -0.717017 2 H 0.239006 3 H 0.239006 4 H 0.239006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390993 2 H 0.130330 3 H 0.130331 4 H 0.130331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447625349D+01 E-N=-1.556684742569D+02 KE= 5.604584941728D+01 Symmetry A' KE= 5.342562248620D+01 Symmetry A" KE= 2.620226931081D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305684 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629355 6 (A1)--V 0.079850 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653206 10 (E)--V 0.678505 1.653206 11 (A1)--V 0.714366 2.707911 12 (E)--V 0.875550 2.900595 13 (E)--V 0.875550 2.900595 14 (A1)--V 0.885552 2.592169 15 (A1)--V 1.133749 2.048007 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093794 2.922652 20 (E)--V 2.242250 3.248057 21 (E)--V 2.242250 3.248057 22 (E)--V 2.346341 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792640 3.726855 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198495 5.751671 28 (E)--V 3.428972 5.351881 29 (E)--V 3.428972 5.351881 30 (A1)--V 3.904585 8.821338 Total kinetic energy from orbitals= 5.604584941728D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.117 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53306 -0.57738 3 N 1 S Ryd( 3S) 0.00043 1.20840 4 N 1 S Ryd( 4S) 0.00000 3.73002 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) 1.83293 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41112 12 N 1 dxz Ryd( 3d) 0.00163 2.29439 13 N 1 dyz Ryd( 3d) 0.00163 2.29439 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41112 15 N 1 dz2 Ryd( 3d) 0.00194 2.07965 16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00034 2.31978 19 H 2 py Ryd( 2p) 0.00053 2.93330 20 H 2 pz Ryd( 2p) 0.00066 2.40560 21 H 3 S Val( 1S) 0.62250 0.13595 22 H 3 S Ryd( 2S) 0.00093 0.57864 23 H 3 px Ryd( 2p) 0.00048 2.77992 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00066 2.40560 26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57864 28 H 4 px Ryd( 2p) 0.00048 2.77992 29 H 4 py Ryd( 2p) 0.00039 2.47316 30 H 4 pz Ryd( 2p) 0.00066 2.40560 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12513 1.99982 6.11102 0.01429 8.12513 H 2 0.37504 0.00000 0.62250 0.00246 0.62496 H 3 0.37504 0.00000 0.62250 0.00246 0.62496 H 4 0.37504 0.00000 0.62250 0.00246 0.62496 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 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( 25.39%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0000 0.0017 -0.5217 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.0000 0.1501 0.8436 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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0015 -0.0009 -0.5217 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 -0.1300 -0.0751 0.8436 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( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0015 -0.0009 -0.5217 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.1300 -0.0751 0.8436 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 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 -0.60416 2. BD ( 1) N 1 - H 3 1.99909 -0.60416 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31759 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20804 7. RY*( 2) N 1 0.00000 3.73002 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 2.40909 12. RY*( 7) N 1 0.00000 2.29072 13. RY*( 8) N 1 0.00000 2.29050 14. RY*( 9) N 1 0.00000 2.40932 15. RY*( 10) N 1 0.00000 2.08106 16. RY*( 1) H 2 0.00112 1.11309 17. RY*( 2) H 2 0.00045 1.84866 18. RY*( 3) H 2 0.00034 2.31978 19. RY*( 4) H 2 0.00000 2.94716 20. RY*( 1) H 3 0.00112 1.11309 21. RY*( 2) H 3 0.00045 1.84866 22. RY*( 3) H 3 0.00034 2.31978 23. RY*( 4) H 3 0.00000 2.94716 24. RY*( 1) H 4 0.00112 1.11309 25. RY*( 2) H 4 0.00045 1.84866 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94716 28. BD*( 1) N 1 - H 2 0.00000 0.48617 29. BD*( 1) N 1 - H 3 0.00000 0.48617 30. BD*( 1) N 1 - H 4 0.00000 0.48617 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0728 -9.0282 -0.0029 0.0314 0.1800 25.4572 Low frequencies --- 1089.9129 1694.1966 1694.1969 Diagonal vibrational polarizability: 0.1276197 0.1276208 3.2957612 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 -- 1089.9129 1694.1965 1694.1969 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8259 1.8001 1.8001 IR Inten -- 145.3757 13.5511 13.5512 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 -- 3460.9871 3589.4328 3589.4329 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2497 8.2616 8.2616 IR Inten -- 1.0612 0.2720 0.2721 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - 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 -- 6.14442 6.14442 9.48277 X 0.87769 0.47922 0.00000 Y -0.47922 0.87769 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09633 14.09633 9.13381 Rotational constants (GHZ): 293.72028 293.72028 190.31789 Zero-point vibrational energy 90426.7 (Joules/Mol) 21.61249 (Kcal/Mol) Vibrational temperatures: 1568.14 2437.57 2437.57 4979.58 5164.39 (Kelvin) 5164.39 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= -56.519520 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.325 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 0.285284D-07 -7.544722 -17.372365 Total V=0 0.198302D+09 8.297327 19.105301 Vib (Bot) 0.144697D-15 -15.839541 -36.471891 Vib (V=0) 0.100579D+01 0.002508 0.005774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713960D+02 1.853674 4.268242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000022395 2 1 0.000000000 -0.000004434 0.000007465 3 1 0.000003840 0.000002217 0.000007465 4 1 -0.000003840 0.000002217 0.000007465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022395 RMS 0.000007787 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006997 RMS 0.000006168 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 0.44940 R2 -0.00255 0.44940 R3 -0.00255 -0.00255 0.44940 A1 0.00871 0.00871 -0.00723 0.05337 A2 0.02141 -0.00144 0.02398 -0.04151 0.14027 A3 -0.00144 0.02141 0.02398 -0.04151 -0.02109 D1 -0.01807 -0.01807 -0.01190 -0.02515 -0.00320 A3 D1 A3 0.14027 D1 -0.00320 0.03082 ITU= 0 Eigenvalues --- 0.04544 0.15064 0.15958 0.44961 0.45374 Eigenvalues --- 0.45393 Angle between quadratic step and forces= 40.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005307 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.16D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 -0.00001 0.00000 -0.00003 -0.00003 1.92367 R2 1.92370 -0.00001 0.00000 -0.00003 -0.00003 1.92367 R3 1.92370 -0.00001 0.00000 -0.00003 -0.00003 1.92367 A1 1.84553 0.00000 0.00000 0.00009 0.00009 1.84562 A2 1.84553 0.00001 0.00000 0.00009 0.00009 1.84562 A3 1.84553 0.00001 0.00000 0.00009 0.00009 1.84562 D1 -1.95227 -0.00001 0.00000 -0.00017 -0.00017 -1.95244 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.449832D-09 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) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|H3N1|JX2918| 21-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||nh3 optimisation||0,1|N,0.,0.,0.119249|H,-0.000000084 2,0.937164,-0.278248|H,-0.8116077894,-0.468582073,-0.278248|H,0.811607 8736,-0.468581927,-0.278248||Version=EM64W-G09RevD.01|State=1-A1|HF=-5 6.5577686|RMSD=9.677e-019|RMSF=7.787e-006|ZeroPoint=0.0344417|Thermal= 0.0373046|Dipole=0.,0.,-0.7265184|DipoleDeriv=-0.3088132,0.,0.,0.,-0.3 088192,-0.0000042,0.,0.0000011,-0.5553461,0.1613227,0.,0.,0.,0.0445559 ,0.093787,0.,0.1861611,0.1851116,0.0737464,-0.0505603,-0.0812219,-0.05 0561,0.1321313,-0.0468925,-0.1612209,-0.0930808,0.1851144,0.0737464,0. 0505603,0.0812219,0.050561,0.1321313,-0.0468925,0.1612209,-0.0930808,0 .1851144|Polar=9.8269805,0.,9.8269319,0.,0.000025,6.0681046|PG=C03V [C 3(N1),3SGV(H1)]|NImag=0||0.63139172,0.,0.63139147,0.,-0.00000180,0.228 22208,-0.06038612,0.00000003,-0.00000001,0.05984836,0.00000003,-0.3605 4116,0.11891979,-0.00000003,0.39649613,-0.00000002,0.17856304,-0.07607 450,0.00000001,-0.14159914,0.07585446,-0.28550258,-0.12997087,-0.10298 699,0.00026908,0.00277954,-0.00242403,0.31233416,-0.12997110,-0.135425 04,-0.05945946,-0.03438384,-0.01797768,-0.01848174,0.14577278,0.144010 33,-0.15463965,-0.08928108,-0.07607414,0.01479364,0.01134015,0.0001100 2,0.12262844,0.07079958,0.07585446,-0.28550262,0.12997084,0.10298700,0 .00026907,-0.00277954,0.00242404,-0.02710106,0.01858169,0.01721768,0.3 1233421,0.12997107,-0.13542499,-0.05945944,0.03438385,-0.01797768,-0.0 1848174,-0.01858170,0.00939245,0.00714160,-0.14577275,0.14401027,0.154 63967,-0.08928106,-0.07607414,-0.01479364,0.01134015,0.00011002,-0.017 21768,0.00714160,0.00011002,-0.12262846,0.07079956,0.07585446||0.,0.,0 .00002240,0.,0.00000443,-0.00000747,-0.00000384,-0.00000222,-0.0000074 7,0.00000384,-0.00000222,-0.00000747|||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 10:34:39 2019.