Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9564. 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 07-Mar-2019 ****************************************** %chk=H:\darko_nh3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq cam-b3lyp/6-311g(d,p) geom=connectivity integral=grid=ultra fine 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=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-40,75=-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=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-40,75=-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. -0.13 H 0. 1.22565 0.30333 H 1.06145 -0.61283 0.30333 H -1.06145 -0.61283 0.30333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 -0.130000 2 1 0 0.000000 1.225652 0.303333 3 1 0 1.061446 -0.612826 0.303333 4 1 0 -1.061446 -0.612826 0.303333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 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 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636629 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= 36 RedAO= T EigKep= 4.11D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (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=1332193. 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(RCAM-B3LYP) = -56.4265076484 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0160 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41624 -0.83508 -0.45541 -0.45541 -0.31419 Alpha virt. eigenvalues -- 0.01924 0.10309 0.10309 0.33927 0.33927 Alpha virt. eigenvalues -- 0.36800 0.66819 0.72347 0.72347 0.98759 Alpha virt. eigenvalues -- 1.24843 1.24843 1.41307 1.51698 1.51715 Alpha virt. eigenvalues -- 1.51715 1.70649 1.70649 1.90264 2.35218 Alpha virt. eigenvalues -- 2.35218 2.35957 2.45315 2.45315 2.80665 Alpha virt. eigenvalues -- 2.86680 2.86680 3.81915 4.17445 4.17445 Alpha virt. eigenvalues -- 35.25040 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.41624 -0.83508 -0.45541 -0.45541 -0.31419 1 1 N 1S 0.55790 -0.11493 0.00000 0.00000 -0.03881 2 2S 0.46591 -0.18121 0.00000 0.00000 -0.06215 3 2PX 0.00000 0.00000 0.20348 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.20348 0.00000 5 2PZ -0.00179 -0.03069 0.00000 0.00000 0.26150 6 3S 0.01228 0.51524 0.00000 0.00000 0.18611 7 3PX 0.00000 0.00000 0.29970 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.29970 0.00000 9 3PZ 0.00038 -0.05403 0.00000 0.00000 0.35180 10 4S -0.00556 0.40440 0.00000 0.00000 0.27297 11 4PX 0.00000 0.00000 0.23373 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.23373 0.00000 13 4PZ 0.00035 -0.02805 0.00000 0.00000 0.44404 14 5D 0 -0.00003 -0.00590 0.00000 0.00000 -0.01528 15 5D+1 0.00000 0.00000 -0.02030 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.02030 0.00000 17 5D+2 0.00000 0.00000 0.00000 -0.01179 0.00000 18 5D-2 0.00000 0.00000 -0.01179 0.00000 0.00000 19 2 H 1S 0.00021 0.06259 0.00000 0.15273 -0.05120 20 2S 0.00006 0.07572 0.00000 0.23993 -0.07215 21 3S 0.00074 0.01716 0.00000 0.15985 -0.07719 22 4PX 0.00000 0.00000 0.01091 0.00000 0.00000 23 4PY 0.00020 -0.01647 0.00000 -0.02033 0.00493 24 4PZ -0.00013 0.00474 0.00000 0.00831 0.01474 25 3 H 1S 0.00021 0.06259 -0.13227 -0.07637 -0.05120 26 2S 0.00006 0.07572 -0.20778 -0.11996 -0.07215 27 3S 0.00074 0.01716 -0.13843 -0.07992 -0.07719 28 4PX -0.00017 0.01427 -0.01252 -0.01353 -0.00427 29 4PY -0.00010 0.00824 -0.01353 0.00310 -0.00247 30 4PZ -0.00013 0.00474 -0.00720 -0.00416 0.01474 31 4 H 1S 0.00021 0.06259 0.13227 -0.07637 -0.05120 32 2S 0.00006 0.07572 0.20778 -0.11996 -0.07215 33 3S 0.00074 0.01716 0.13843 -0.07992 -0.07719 34 4PX 0.00017 -0.01427 -0.01252 0.01353 0.00427 35 4PY -0.00010 0.00824 0.01353 0.00310 -0.00247 36 4PZ -0.00013 0.00474 0.00720 -0.00416 0.01474 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.01924 0.10309 0.10309 0.33927 0.33927 1 1 N 1S -0.05567 0.00000 0.00000 0.00000 0.00000 2 2S -0.08717 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.21450 -0.08594 0.00000 4 2PY 0.00000 -0.21450 0.00000 0.00000 0.08594 5 2PZ -0.12220 0.00000 0.00000 0.00000 0.00000 6 3S 0.21918 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.25713 -0.10931 0.00000 8 3PY 0.00000 -0.25713 0.00000 0.00000 0.10931 9 3PZ -0.16621 0.00000 0.00000 0.00000 0.00000 10 4S 0.90397 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.69663 -0.41718 0.00000 12 4PY 0.00000 -0.69663 0.00000 0.00000 0.41718 13 4PZ -0.30820 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.01069 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00313 -0.00808 0.00000 16 5D-1 0.00000 0.00313 0.00000 0.00000 0.00808 17 5D+2 0.00000 -0.01211 0.00000 0.00000 0.02567 18 5D-2 0.00000 0.00000 0.01211 -0.02567 0.00000 19 2 H 1S -0.07164 0.08605 0.00000 0.00000 -0.11698 20 2S -0.11906 0.12660 0.00000 0.00000 -1.23096 21 3S -0.52199 1.13202 0.00000 0.00000 1.27928 22 4PX 0.00000 0.00000 0.01008 -0.04102 0.00000 23 4PY -0.00978 0.01616 0.00000 0.00000 0.01428 24 4PZ -0.00337 -0.00941 0.00000 0.00000 0.00846 25 3 H 1S -0.07164 -0.04302 0.07452 -0.10131 0.05849 26 2S -0.11906 -0.06330 0.10964 -1.06605 0.61548 27 3S -0.52199 -0.56601 0.98036 1.10789 -0.63964 28 4PX 0.00847 0.01136 -0.00960 -0.02096 -0.01158 29 4PY 0.00489 -0.00352 -0.01136 0.01158 0.03433 30 4PZ -0.00337 0.00470 -0.00815 0.00733 -0.00423 31 4 H 1S -0.07164 -0.04302 -0.07452 0.10131 0.05849 32 2S -0.11906 -0.06330 -0.10964 1.06605 0.61548 33 3S -0.52199 -0.56601 -0.98036 -1.10789 -0.63964 34 4PX -0.00847 -0.01136 -0.00960 -0.02096 0.01158 35 4PY 0.00489 -0.00352 0.01136 -0.01158 0.03433 36 4PZ -0.00337 0.00470 0.00815 -0.00733 -0.00423 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.36800 0.66819 0.72347 0.72347 0.98759 1 1 N 1S 0.03442 0.01591 0.00000 0.00000 0.11838 2 2S 0.05880 0.02621 0.00000 0.00000 0.23992 3 2PX 0.00000 0.00000 0.00000 -0.25078 0.00000 4 2PY 0.00000 0.00000 -0.25078 0.00000 0.00000 5 2PZ 0.06799 -0.26121 0.00000 0.00000 0.02606 6 3S -0.23019 -0.06045 0.00000 0.00000 -1.87820 7 3PX 0.00000 0.00000 0.00000 -0.82901 0.00000 8 3PY 0.00000 0.00000 -0.82901 0.00000 0.00000 9 3PZ 0.10900 -0.83684 0.00000 0.00000 0.03065 10 4S 0.11985 -0.29863 0.00000 0.00000 2.83918 11 4PX 0.00000 0.00000 0.00000 1.70570 0.00000 12 4PY 0.00000 0.00000 1.70570 0.00000 0.00000 13 4PZ 0.18992 1.22507 0.00000 0.00000 -0.37619 14 5D 0 -0.02844 0.00205 0.00000 0.00000 0.05633 15 5D+1 0.00000 0.00000 0.00000 0.00053 0.00000 16 5D-1 0.00000 0.00000 0.00053 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00568 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00568 0.00000 19 2 H 1S 0.10316 -0.00562 0.06451 0.00000 0.04371 20 2S 0.86819 0.19829 -0.25543 0.00000 -0.49226 21 3S -0.67364 0.04264 -0.76702 0.00000 -0.27366 22 4PX 0.00000 0.00000 0.00000 0.06678 0.00000 23 4PY 0.02320 -0.03411 0.15216 0.00000 0.06104 24 4PZ 0.01413 0.04951 -0.03696 0.00000 -0.11304 25 3 H 1S 0.10316 -0.00562 -0.03226 -0.05587 0.04371 26 2S 0.86819 0.19829 0.12771 0.22121 -0.49226 27 3S -0.67364 0.04264 0.38351 0.66426 -0.27366 28 4PX -0.02009 0.02954 0.03697 0.13082 -0.05287 29 4PY -0.01160 0.01705 0.08813 0.03697 -0.03052 30 4PZ 0.01413 0.04951 0.01848 0.03201 -0.11304 31 4 H 1S 0.10316 -0.00562 -0.03226 0.05587 0.04371 32 2S 0.86819 0.19829 0.12771 -0.22121 -0.49226 33 3S -0.67364 0.04264 0.38351 -0.66426 -0.27366 34 4PX 0.02009 -0.02954 -0.03697 0.13082 0.05287 35 4PY -0.01160 0.01705 0.08813 -0.03697 -0.03052 36 4PZ 0.01413 0.04951 0.01848 -0.03201 -0.11304 16 17 18 19 20 (E)--V (E)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 1.24843 1.24843 1.41307 1.51698 1.51715 1 1 N 1S 0.00000 0.00000 0.00000 -0.03701 0.00000 2 2S 0.00000 0.00000 0.00000 -0.06918 0.00000 3 2PX 0.00336 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00336 0.00000 0.00000 -0.09974 5 2PZ 0.00000 0.00000 0.00000 -0.02206 0.00000 6 3S 0.00000 0.00000 0.00000 0.43637 0.00000 7 3PX 0.06809 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.06809 0.00000 0.00000 -0.33691 9 3PZ 0.00000 0.00000 0.00000 -0.21848 0.00000 10 4S 0.00000 0.00000 0.00000 -0.35290 0.00000 11 4PX -0.22755 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.22755 0.00000 0.00000 0.59022 13 4PZ 0.00000 0.00000 0.00000 0.58451 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.30648 0.00000 15 5D+1 -0.24020 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.24020 0.00000 0.00000 -0.07434 17 5D+2 0.00000 -0.18891 0.00000 0.00000 -0.21582 18 5D-2 0.18891 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00530 0.00000 -0.03106 0.09909 20 2S 0.00000 -0.11635 0.00000 0.26651 -0.49487 21 3S 0.00000 0.00506 0.00000 -0.08341 0.26625 22 4PX 0.39044 0.00000 0.58227 0.00000 0.00000 23 4PY 0.00000 0.18038 0.00000 0.06895 -0.56246 24 4PZ 0.00000 0.57754 0.00000 -0.53007 -0.20565 25 3 H 1S 0.00459 -0.00265 0.00000 -0.03106 -0.04954 26 2S -0.10076 0.05817 0.00000 0.26651 0.24743 27 3S 0.00439 -0.00253 0.00000 -0.08341 -0.13312 28 4PX -0.03767 0.24717 -0.29114 -0.05971 -0.03466 29 4PY -0.24717 -0.24774 0.50426 -0.03448 -0.50242 30 4PZ 0.50016 -0.28877 0.00000 -0.53007 0.10283 31 4 H 1S -0.00459 -0.00265 0.00000 -0.03106 -0.04954 32 2S 0.10076 0.05817 0.00000 0.26651 0.24743 33 3S -0.00439 -0.00253 0.00000 -0.08341 -0.13312 34 4PX -0.03767 -0.24717 -0.29114 0.05971 0.03466 35 4PY 0.24717 -0.24774 -0.50426 -0.03448 -0.50242 36 4PZ -0.50016 -0.28877 0.00000 -0.53007 0.10283 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.51715 1.70649 1.70649 1.90264 2.35218 1 1 N 1S 0.00000 0.00000 0.00000 -0.00762 0.00000 2 2S 0.00000 0.00000 0.00000 0.00007 0.00000 3 2PX -0.09974 0.00000 0.12048 0.00000 0.01555 4 2PY 0.00000 0.12048 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09353 0.00000 6 3S 0.00000 0.00000 0.00000 -0.32970 0.00000 7 3PX -0.33691 0.00000 0.01647 0.00000 0.14535 8 3PY 0.00000 0.01647 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.06289 0.00000 10 4S 0.00000 0.00000 0.00000 1.20311 0.00000 11 4PX 0.59022 0.00000 0.69467 0.00000 -0.16481 12 4PY 0.00000 0.69467 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.54787 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.27196 0.00000 15 5D+1 -0.07434 0.00000 0.26223 0.00000 0.72573 16 5D-1 0.00000 0.26223 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.14707 0.00000 0.00000 0.00000 18 5D-2 -0.21582 0.00000 0.14707 0.00000 -0.53908 19 2 H 1S 0.00000 -0.25722 0.00000 -0.39391 0.00000 20 2S 0.00000 0.10781 0.00000 0.17295 0.00000 21 3S 0.00000 -0.44523 0.00000 -0.30040 0.00000 22 4PX -0.48241 0.00000 -0.50833 0.00000 0.31780 23 4PY 0.00000 0.40128 0.00000 0.55561 0.00000 24 4PZ 0.00000 -0.50814 0.00000 0.18370 0.00000 25 3 H 1S -0.08581 0.12861 0.22276 -0.39391 -0.42771 26 2S 0.42857 -0.05391 -0.09337 0.17295 0.49429 27 3S -0.23058 0.22262 0.38558 -0.30040 -0.26719 28 4PX -0.54245 0.39387 0.17388 -0.48117 0.05142 29 4PY -0.03466 -0.28093 0.39387 -0.27780 -0.15380 30 4PZ 0.17810 0.25407 0.44006 0.18370 0.23530 31 4 H 1S 0.08581 0.12861 -0.22276 -0.39391 0.42771 32 2S -0.42857 -0.05391 0.09337 0.17295 -0.49429 33 3S 0.23058 0.22262 -0.38558 -0.30040 0.26719 34 4PX -0.54245 -0.39387 0.17388 0.48117 0.05142 35 4PY 0.03466 -0.28093 -0.39387 -0.27780 0.15380 36 4PZ -0.17810 0.25407 -0.44006 0.18370 -0.23530 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.35218 2.35957 2.45315 2.45315 2.80665 1 1 N 1S 0.00000 0.01054 0.00000 0.00000 -0.02515 2 2S 0.00000 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0.00016 0.00004 25 3 H 1S -0.00002 -0.00002 0.00082 0.00027 0.00019 26 2S -0.00041 -0.00071 0.00590 0.00197 0.00121 27 3S 0.00016 0.00024 0.00201 0.00067 0.00060 28 4PX -0.00007 -0.00011 0.00039 0.00032 0.00013 29 4PY -0.00002 -0.00004 0.00032 -0.00001 0.00004 30 4PZ -0.00002 -0.00003 0.00012 0.00004 0.00004 31 4 H 1S -0.00002 -0.00002 0.00082 0.00027 0.00019 32 2S -0.00041 -0.00071 0.00590 0.00197 0.00121 33 3S 0.00016 0.00024 0.00201 0.00067 0.00060 34 4PX -0.00007 -0.00011 0.00039 0.00032 0.00013 35 4PY -0.00002 -0.00004 0.00032 -0.00001 0.00004 36 4PZ -0.00002 -0.00003 0.00012 0.00004 0.00004 6 7 8 9 10 6 3S 0.60052 7 3PX 0.00000 0.17964 8 3PY 0.00000 0.00000 0.17964 9 3PZ 0.00000 0.00000 0.00000 0.25336 10 4S 0.39737 0.00000 0.00000 0.00000 0.47616 11 4PX 0.00000 0.09001 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09001 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.20267 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00286 0.00000 0.01414 0.00234 0.00444 20 2S 0.01221 0.00000 0.04242 0.00615 0.00988 21 3S -0.00356 0.00000 0.01547 0.00321 -0.01727 22 4PX 0.00000 0.00075 0.00000 0.00000 0.00000 23 4PY 0.00334 0.00000 0.00398 0.00082 0.00255 24 4PZ 0.00081 0.00000 0.00078 0.00059 0.00101 25 3 H 1S 0.00286 0.01060 0.00353 0.00234 0.00444 26 2S 0.01221 0.03182 0.01061 0.00615 0.00988 27 3S -0.00356 0.01160 0.00387 0.00321 -0.01727 28 4PX 0.00250 0.00162 0.00155 0.00062 0.00192 29 4PY 0.00083 0.00155 0.00001 0.00021 0.00064 30 4PZ 0.00081 0.00058 0.00019 0.00059 0.00101 31 4 H 1S 0.00286 0.01060 0.00353 0.00234 0.00444 32 2S 0.01221 0.03182 0.01061 0.00615 0.00988 33 3S -0.00356 0.01160 0.00387 0.00321 -0.01727 34 4PX 0.00250 0.00162 0.00155 0.00062 0.00192 35 4PY 0.00083 0.00155 0.00001 0.00021 0.00064 36 4PZ 0.00081 0.00058 0.00019 0.00059 0.00101 11 12 13 14 15 11 4PX 0.10926 12 4PY 0.00000 0.10926 13 4PZ 0.00000 0.00000 0.39591 14 5D 0 0.00000 0.00000 0.00000 0.00054 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00082 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.02497 0.00606 -0.00005 0.00000 20 2S 0.00000 0.06515 0.01403 -0.00007 0.00000 21 3S 0.00000 0.03206 0.01055 -0.00003 0.00000 22 4PX 0.00118 0.00000 0.00000 0.00000 0.00003 23 4PY 0.00000 0.00154 0.00074 0.00000 0.00000 24 4PZ 0.00000 0.00054 0.00234 0.00006 0.00000 25 3 H 1S 0.01873 0.00624 0.00606 -0.00005 0.00042 26 2S 0.04886 0.01629 0.01403 -0.00007 0.00068 27 3S 0.02405 0.00802 0.01055 -0.00003 0.00009 28 4PX 0.00037 0.00108 0.00055 0.00000 0.00007 29 4PY 0.00108 0.00019 0.00018 0.00000 0.00006 30 4PZ 0.00041 0.00014 0.00234 0.00006 -0.00002 31 4 H 1S 0.01873 0.00624 0.00606 -0.00005 0.00042 32 2S 0.04886 0.01629 0.01403 -0.00007 0.00068 33 3S 0.02405 0.00802 0.01055 -0.00003 0.00009 34 4PX 0.00037 0.00108 0.00055 0.00000 0.00007 35 4PY 0.00108 0.00019 0.00018 0.00000 0.00006 36 4PZ 0.00041 0.00014 0.00234 0.00006 -0.00002 16 17 18 19 20 16 5D-1 0.00082 17 5D+2 0.00000 0.00028 18 5D-2 0.00000 0.00000 0.00028 19 2 H 1S 0.00055 0.00046 0.00000 0.05973 20 2S 0.00091 0.00074 0.00000 0.06368 0.13701 21 3S 0.00012 0.00010 0.00000 0.02200 0.07135 22 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000 23 4PY 0.00016 0.00010 0.00000 0.00000 0.00000 24 4PZ -0.00002 0.00003 0.00000 0.00000 0.00000 25 3 H 1S 0.00014 0.00011 0.00034 0.00000 -0.00022 26 2S 0.00023 0.00019 0.00056 -0.00022 -0.00259 27 3S 0.00003 0.00003 0.00008 -0.00117 -0.00552 28 4PX 0.00006 0.00000 0.00006 0.00000 -0.00009 29 4PY 0.00000 -0.00001 0.00000 0.00000 0.00013 30 4PZ -0.00001 0.00001 0.00002 0.00000 0.00000 31 4 H 1S 0.00014 0.00011 0.00034 0.00000 -0.00022 32 2S 0.00023 0.00019 0.00056 -0.00022 -0.00259 33 3S 0.00003 0.00003 0.00008 -0.00117 -0.00552 34 4PX 0.00006 0.00000 0.00006 0.00000 -0.00009 35 4PY 0.00000 -0.00001 0.00000 0.00000 0.00013 36 4PZ -0.00001 0.00001 0.00002 0.00000 0.00000 21 22 23 24 25 21 3S 0.06361 22 4PX 0.00000 0.00024 23 4PY 0.00000 0.00000 0.00142 24 4PZ 0.00000 0.00000 0.00000 0.00062 25 3 H 1S -0.00117 0.00000 0.00000 0.00000 0.05973 26 2S -0.00552 0.00011 -0.00007 0.00000 0.06368 27 3S -0.00571 0.00016 -0.00017 0.00000 0.02200 28 4PX -0.00016 0.00000 0.00000 0.00000 0.00000 29 4PY 0.00015 0.00000 0.00001 0.00000 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 H 1S -0.00117 0.00000 0.00000 0.00000 0.00000 32 2S -0.00552 0.00011 -0.00007 0.00000 -0.00022 33 3S -0.00571 0.00016 -0.00017 0.00000 -0.00117 34 4PX -0.00016 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00015 0.00000 0.00001 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.13701 27 3S 0.07135 0.06361 28 4PX 0.00000 0.00000 0.00112 29 4PY 0.00000 0.00000 0.00000 0.00053 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00062 31 4 H 1S -0.00022 -0.00117 0.00000 0.00000 0.00000 32 2S -0.00259 -0.00552 0.00004 0.00000 0.00000 33 3S -0.00552 -0.00571 -0.00002 0.00000 0.00000 34 4PX 0.00004 -0.00002 0.00001 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4 H 1S 0.05973 32 2S 0.06368 0.13701 33 3S 0.02200 0.07135 0.06361 34 4PX 0.00000 0.00000 0.00000 0.00112 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00053 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4PZ 0.00062 Gross orbital populations: 1 1 1 N 1S 1.09600 2 2S 0.89596 3 2PX 0.19760 4 2PY 0.19760 5 2PZ 0.31050 6 3S 0.92233 7 3PX 0.46158 8 3PY 0.46158 9 3PZ 0.61147 10 4S 0.82292 11 4PX 0.40738 12 4PY 0.40738 13 4PZ 0.74879 14 5D 0 0.00030 15 5D+1 0.00345 16 5D-1 0.00345 17 5D+2 0.00235 18 5D-2 0.00235 19 2 H 1S 0.19966 20 2S 0.41482 21 3S 0.17648 22 4PX 0.00280 23 4PY 0.01503 24 4PZ 0.00689 25 3 H 1S 0.19966 26 2S 0.41482 27 3S 0.17648 28 4PX 0.01197 29 4PY 0.00586 30 4PZ 0.00689 31 4 H 1S 0.19966 32 2S 0.41482 33 3S 0.17648 34 4PX 0.01197 35 4PY 0.00586 36 4PZ 0.00689 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703658 0.283104 0.283104 0.283104 2 H 0.283104 0.576690 -0.022059 -0.022059 3 H 0.283104 -0.022059 0.576690 -0.022059 4 H 0.283104 -0.022059 -0.022059 0.576690 Mulliken charges: 1 1 N -0.552971 2 H 0.184324 3 H 0.184324 4 H 0.184324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.8969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4648 Tot= 1.4648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1482 YY= -6.1482 ZZ= -9.7557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2025 YY= 1.2025 ZZ= -2.4050 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8748 ZZZ= -0.4671 XYY= 0.0000 XXY= -1.8748 XXZ= -0.8631 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.2376 YYYY= -15.2376 ZZZZ= -12.2303 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7244 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0792 XXZZ= -4.9233 YYZZ= -4.9233 XXYZ= 0.7244 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.502475956911D+02 KE= 5.553974486181D+01 Symmetry A' KE= 5.330694459556D+01 Symmetry A" KE= 2.232800266244D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.416244 22.082045 2 (A1)--O -0.835080 1.847880 3 (E)--O -0.455413 1.116400 4 (E)--O -0.455413 1.116400 5 (A1)--O -0.314191 1.607147 6 (A1)--V 0.019236 0.975609 7 (E)--V 0.103090 1.060690 8 (E)--V 0.103090 1.060690 9 (E)--V 0.339271 0.906733 10 (E)--V 0.339271 0.906733 11 (A1)--V 0.367999 1.140171 12 (A1)--V 0.668188 2.049288 13 (E)--V 0.723467 1.999007 14 (E)--V 0.723467 1.999007 15 (A1)--V 0.987585 3.144035 16 (E)--V 1.248433 1.859412 17 (E)--V 1.248433 1.859412 18 (A2)--V 1.413070 1.941496 19 (A1)--V 1.516985 2.293039 20 (E)--V 1.517150 2.235249 21 (E)--V 1.517150 2.235249 22 (E)--V 1.706486 2.491700 23 (E)--V 1.706486 2.491700 24 (A1)--V 1.902640 2.810978 25 (E)--V 2.352177 3.502101 26 (E)--V 2.352177 3.502101 27 (A1)--V 2.359570 3.712617 28 (E)--V 2.453154 3.927555 29 (E)--V 2.453154 3.927555 30 (A1)--V 2.806652 4.100351 31 (E)--V 2.866802 4.488522 32 (E)--V 2.866802 4.488522 33 (A1)--V 3.819147 8.674046 34 (E)--V 4.174445 8.755034 35 (E)--V 4.174445 8.755034 36 (A1)--V 35.250402 88.975332 Total kinetic energy from orbitals= 5.553974486181D+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: 4116 in NPA, 5326 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99990 -14.33295 2 N 1 S Val( 2S) 1.71963 -0.73006 3 N 1 S Ryd( 3S) 0.00008 2.26392 4 N 1 S Ryd( 4S) 0.00000 33.95667 5 N 1 px Val( 2p) 1.30261 -0.22668 6 N 1 px Ryd( 3p) 0.00005 0.97840 7 N 1 px Ryd( 4p) 0.00000 3.67500 8 N 1 py Val( 2p) 1.30261 -0.22668 9 N 1 py Ryd( 3p) 0.00005 0.97840 10 N 1 py Ryd( 4p) 0.00000 3.67500 11 N 1 pz Val( 2p) 1.73286 -0.26641 12 N 1 pz Ryd( 3p) 0.00016 1.01050 13 N 1 pz Ryd( 4p) 0.00003 3.43125 14 N 1 dxy Ryd( 3d) 0.00032 2.42234 15 N 1 dxz Ryd( 3d) 0.00099 2.30423 16 N 1 dyz Ryd( 3d) 0.00099 2.30423 17 N 1 dx2y2 Ryd( 3d) 0.00032 2.42234 18 N 1 dz2 Ryd( 3d) 0.00092 2.28110 19 H 2 S Val( 1S) 0.64261 -0.05946 20 H 2 S Ryd( 2S) 0.00175 0.44017 21 H 2 S Ryd( 3S) 0.00008 2.25553 22 H 2 px Ryd( 2p) 0.00019 1.55379 23 H 2 py Ryd( 2p) 0.00091 2.13185 24 H 2 pz Ryd( 2p) 0.00062 1.57261 25 H 3 S Val( 1S) 0.64261 -0.05946 26 H 3 S Ryd( 2S) 0.00175 0.44017 27 H 3 S Ryd( 3S) 0.00008 2.25553 28 H 3 px Ryd( 2p) 0.00073 1.98733 29 H 3 py Ryd( 2p) 0.00037 1.69831 30 H 3 pz Ryd( 2p) 0.00062 1.57261 31 H 4 S Val( 1S) 0.64261 -0.05946 32 H 4 S Ryd( 2S) 0.00175 0.44017 33 H 4 S Ryd( 3S) 0.00008 2.25553 34 H 4 px Ryd( 2p) 0.00073 1.98733 35 H 4 py Ryd( 2p) 0.00037 1.69831 36 H 4 pz Ryd( 2p) 0.00062 1.57261 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.06151 1.99990 6.05771 0.00390 8.06151 H 2 0.35384 0.00000 0.64261 0.00356 0.64616 H 3 0.35384 0.00000 0.64261 0.00356 0.64616 H 4 0.35384 0.00000 0.64261 0.00356 0.64616 ======================================================================= * Total * 0.00000 1.99990 7.98553 0.01457 10.00000 Natural Population -------------------------------------------------------- Core 1.99990 ( 99.9948% of 2) Valence 7.98553 ( 99.8191% of 8) Natural Minimal Basis 9.98543 ( 99.8543% of 10) Natural Rydberg Basis 0.01457 ( 0.1457% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.72)2p( 4.34) H 2 1S( 0.64) H 3 1S( 0.64) H 4 1S( 0.64) 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 9.98242 0.01758 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99990 ( 99.995% of 2) Valence Lewis 7.98252 ( 99.781% of 8) ================== ============================ Total Lewis 9.98242 ( 99.824% of 10) ----------------------------------------------------- Valence non-Lewis 0.00958 ( 0.096% of 10) Rydberg non-Lewis 0.00801 ( 0.080% of 10) ================== ============================ Total non-Lewis 0.01758 ( 0.176% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99640) BD ( 1) N 1 - H 2 ( 67.88%) 0.8239* N 1 s( 17.09%)p 4.85( 82.84%)d 0.00( 0.07%) 0.0000 0.4134 -0.0032 0.0000 0.0000 0.0000 0.0000 0.8161 -0.0051 0.0000 -0.4030 -0.0036 0.0020 0.0000 0.0000 -0.0224 -0.0128 0.0010 ( 32.12%) 0.5668* H 2 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0012 -0.0011 0.0000 -0.0370 0.0033 2. (1.99640) BD ( 1) N 1 - H 3 ( 67.88%) 0.8239* N 1 s( 17.09%)p 4.85( 82.84%)d 0.00( 0.07%) 0.0000 0.4134 -0.0032 0.0000 -0.7067 0.0044 0.0000 -0.4080 0.0025 0.0000 -0.4030 -0.0036 0.0020 0.0111 0.0194 0.0112 0.0064 0.0010 ( 32.12%) 0.5668* H 3 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0012 -0.0011 0.0320 0.0185 0.0033 3. (1.99640) BD ( 1) N 1 - H 4 ( 67.88%) 0.8239* N 1 s( 17.09%)p 4.85( 82.84%)d 0.00( 0.07%) 0.0000 0.4134 -0.0032 0.0000 0.7067 -0.0044 0.0000 -0.4080 0.0025 0.0000 -0.4030 -0.0036 0.0020 -0.0111 -0.0194 0.0112 0.0064 0.0010 ( 32.12%) 0.5668* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0012 -0.0011 -0.0320 0.0185 0.0033 4. (1.99990) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 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 0.0000 5. (1.99332) LP ( 1) N 1 s( 48.71%)p 1.05( 51.24%)d 0.00( 0.05%) 0.0001 0.6979 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7158 0.0069 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0214 6. (0.00000) RY*( 1) N 1 s(100.00%)p 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%) 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(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 18. (0.00000) RY*(13) N 1 s( 0.02%)p 1.43( 0.03%)d99.99( 99.95%) 19. (0.00224) RY*( 1) H 2 s( 76.76%)p 0.30( 23.24%) 0.0071 0.8758 -0.0231 0.0000 0.1232 -0.4661 20. (0.00022) RY*( 2) H 2 s( 47.62%)p 1.10( 52.38%) -0.0022 0.4032 0.5601 0.0000 -0.0240 0.7233 21. (0.00019) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00002) RY*( 4) H 2 s( 67.56%)p 0.48( 32.44%) 23. (0.00000) RY*( 5) H 2 s( 8.20%)p11.20( 91.80%) 24. (0.00224) RY*( 1) H 3 s( 76.76%)p 0.30( 23.24%) 0.0071 0.8758 -0.0231 -0.1067 -0.0616 -0.4661 25. (0.00022) RY*( 2) H 3 s( 47.62%)p 1.10( 52.38%) -0.0022 0.4032 0.5601 0.0208 0.0120 0.7233 26. (0.00019) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00002) RY*( 4) H 3 s( 67.56%)p 0.48( 32.44%) 28. (0.00000) RY*( 5) H 3 s( 8.20%)p11.20( 91.80%) 29. (0.00224) RY*( 1) H 4 s( 76.76%)p 0.30( 23.24%) 0.0071 0.8758 -0.0231 0.1067 -0.0616 -0.4661 30. (0.00022) RY*( 2) H 4 s( 47.62%)p 1.10( 52.38%) -0.0022 0.4032 0.5601 -0.0208 0.0120 0.7233 31. (0.00019) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00002) RY*( 4) H 4 s( 67.56%)p 0.48( 32.44%) 33. (0.00000) RY*( 5) H 4 s( 8.20%)p11.20( 91.80%) 34. (0.00319) BD*( 1) N 1 - H 2 ( 32.12%) 0.5668* N 1 s( 17.09%)p 4.85( 82.84%)d 0.00( 0.07%) 0.0000 -0.4134 0.0032 0.0000 0.0000 0.0000 0.0000 -0.8161 0.0051 0.0000 0.4030 0.0036 -0.0020 0.0000 0.0000 0.0224 0.0128 -0.0010 ( 67.88%) -0.8239* H 2 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0012 0.0011 0.0000 0.0370 -0.0033 35. (0.00319) BD*( 1) N 1 - H 3 ( 32.12%) 0.5668* N 1 s( 17.09%)p 4.85( 82.84%)d 0.00( 0.07%) 0.0000 -0.4134 0.0032 0.0000 0.7067 -0.0044 0.0000 0.4080 -0.0025 0.0000 0.4030 0.0036 -0.0020 -0.0111 -0.0194 -0.0112 -0.0064 -0.0010 ( 67.88%) -0.8239* H 3 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0012 0.0011 -0.0320 -0.0185 -0.0033 36. (0.00319) BD*( 1) N 1 - H 4 ( 32.12%) 0.5668* N 1 s( 17.09%)p 4.85( 82.84%)d 0.00( 0.07%) 0.0000 -0.4134 0.0032 0.0000 -0.7067 0.0044 0.0000 0.4080 -0.0025 0.0000 0.4030 0.0036 -0.0020 0.0111 0.0194 -0.0112 -0.0064 -0.0010 ( 67.88%) -0.8239* H 4 s( 99.86%)p 0.00( 0.14%) -0.9993 0.0012 0.0011 0.0320 -0.0185 -0.0033 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 2 109.5 90.0 116.5 90.0 7.0 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 116.5 210.0 7.0 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 116.5 330.0 7.0 -- -- -- 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 / 35. BD*( 1) N 1 - H 3 0.87 0.72 0.022 1. BD ( 1) N 1 - H 2 / 36. BD*( 1) N 1 - H 4 0.87 0.72 0.022 2. BD ( 1) N 1 - H 3 / 34. BD*( 1) N 1 - H 2 0.87 0.72 0.022 2. BD ( 1) N 1 - H 3 / 36. BD*( 1) N 1 - H 4 0.87 0.72 0.022 3. BD ( 1) N 1 - H 4 / 34. BD*( 1) N 1 - H 2 0.87 0.72 0.022 3. BD ( 1) N 1 - H 4 / 35. BD*( 1) N 1 - H 3 0.87 0.72 0.022 5. LP ( 1) N 1 / 19. RY*( 1) H 2 1.61 1.22 0.040 5. LP ( 1) N 1 / 24. RY*( 1) H 3 1.61 1.22 0.040 5. LP ( 1) N 1 / 29. RY*( 1) H 4 1.61 1.22 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99640 -0.54675 35(g),36(g) 2. BD ( 1) N 1 - H 3 1.99640 -0.54675 34(g),36(g) 3. BD ( 1) N 1 - H 4 1.99640 -0.54675 34(g),35(g) 4. CR ( 1) N 1 1.99990 -14.33283 5. LP ( 1) N 1 1.99332 -0.49336 19(v),24(v),29(v) 6. RY*( 1) N 1 0.00000 2.26432 7. RY*( 2) N 1 0.00000 33.95667 8. RY*( 3) N 1 0.00000 0.97790 9. RY*( 4) N 1 0.00000 3.67500 10. RY*( 5) N 1 0.00000 0.97790 11. RY*( 6) N 1 0.00000 3.67500 12. RY*( 7) N 1 0.00000 1.01078 13. RY*( 8) N 1 0.00000 3.43141 14. RY*( 9) N 1 0.00000 2.42159 15. RY*( 10) N 1 0.00000 2.30455 16. RY*( 11) N 1 0.00000 2.30439 17. RY*( 12) N 1 0.00000 2.42176 18. RY*( 13) N 1 0.00000 2.28171 19. RY*( 1) H 2 0.00224 0.72827 20. RY*( 2) H 2 0.00022 1.73265 21. RY*( 3) H 2 0.00019 1.55379 22. RY*( 4) H 2 0.00002 1.77400 23. RY*( 5) H 2 0.00000 2.16200 24. RY*( 1) H 3 0.00224 0.72827 25. RY*( 2) H 3 0.00022 1.73265 26. RY*( 3) H 3 0.00019 1.55379 27. RY*( 4) H 3 0.00002 1.77400 28. RY*( 5) H 3 0.00000 2.16200 29. RY*( 1) H 4 0.00224 0.72827 30. RY*( 2) H 4 0.00022 1.73265 31. RY*( 3) H 4 0.00019 1.55379 32. RY*( 4) H 4 0.00002 1.77400 33. RY*( 5) H 4 0.00000 2.16200 34. BD*( 1) N 1 - H 2 0.00319 0.17180 35. BD*( 1) N 1 - H 3 0.00319 0.17180 36. BD*( 1) N 1 - H 4 0.00319 0.17180 ------------------------------- Total Lewis 9.98242 ( 99.8242%) Valence non-Lewis 0.00958 ( 0.0958%) Rydberg non-Lewis 0.00801 ( 0.0801%) ------------------------------- 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 0.065219802 2 1 0.000000000 -0.104833695 -0.021739934 3 1 -0.090788643 0.052416848 -0.021739934 4 1 0.090788643 0.052416847 -0.021739934 ------------------------------------------------------------------- Cartesian Forces: Max 0.104833695 RMS 0.056746371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106084801 RMS 0.070928087 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 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 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 --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.18492322D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.12367373 RMS(Int)= 0.00295019 Iteration 2 RMS(Cart)= 0.00205323 RMS(Int)= 0.00134701 Iteration 3 RMS(Cart)= 0.00001203 RMS(Int)= 0.00134697 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134697 ClnCor: largest displacement from symmetrization is 1.16D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10608 0.00000 -0.16935 -0.16617 2.29047 R2 2.45664 -0.10608 0.00000 -0.16935 -0.16617 2.29047 R3 2.45664 -0.10608 0.00000 -0.16935 -0.16617 2.29047 A1 1.91063 -0.00273 0.00000 -0.02115 -0.03526 1.87538 A2 1.91063 -0.01911 0.00000 -0.04155 -0.03526 1.87538 A3 1.91063 -0.01911 0.00000 -0.04155 -0.03526 1.87538 D1 -2.09440 0.02675 0.00000 0.07680 0.08093 -2.01347 Item Value Threshold Converged? Maximum Force 0.106085 0.000450 NO RMS Force 0.070928 0.000300 NO Maximum Displacement 0.183919 0.001800 NO RMS Displacement 0.120544 0.001200 NO Predicted change in Energy=-4.848360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.137350 2 1 0 0.000000 1.128326 0.305352 3 1 0 0.977159 -0.564163 0.305352 4 1 0 -0.977159 -0.564163 0.305352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.212066 0.000000 3 H 1.212066 1.954318 0.000000 4 H 1.212066 1.954318 1.954318 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 0.132810 2 1 0 0.000000 1.128326 -0.309891 3 1 0 -0.977159 -0.564163 -0.309891 4 1 0 0.977159 -0.564163 -0.309891 --------------------------------------------------------------------- Rotational constants (GHZ): 209.5309129 209.5309129 131.2930225 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9807329916 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= 36 RedAO= T EigKep= 2.88D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\darko_nh3_optf_pop.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) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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=1332193. 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(RCAM-B3LYP) = -56.4797880393 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0136 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 0.073675203 2 1 0.000000000 -0.090823293 -0.024558401 3 1 -0.078655279 0.045411647 -0.024558401 4 1 0.078655279 0.045411647 -0.024558401 ------------------------------------------------------------------- Cartesian Forces: Max 0.090823293 RMS 0.051626860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093518272 RMS 0.061994856 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= -5.33D-02 DEPred=-4.85D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1545D-01 Trust test= 1.10D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14755 R2 -0.03845 0.14755 R3 -0.03845 -0.03845 0.14755 A1 -0.01075 -0.01075 -0.01075 0.15801 A2 -0.00186 -0.00186 -0.00186 -0.00193 0.16185 A3 -0.00186 -0.00186 -0.00186 -0.00193 0.00185 D1 -0.01650 -0.01650 -0.01650 -0.00004 -0.00711 A3 D1 A3 0.16185 D1 -0.00711 0.01571 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.589 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16088782 RMS(Int)= 0.09108515 Iteration 2 RMS(Cart)= 0.08117104 RMS(Int)= 0.00640705 Iteration 3 RMS(Cart)= 0.00052911 RMS(Int)= 0.00637921 Iteration 4 RMS(Cart)= 0.00000826 RMS(Int)= 0.00637921 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00637921 ClnCor: largest displacement from symmetrization is 4.71D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29047 -0.09352 -0.33234 0.00000 -0.33355 1.95692 R2 2.29047 -0.09352 -0.33234 0.00000 -0.33355 1.95692 R3 2.29047 -0.09352 -0.33234 0.00000 -0.33355 1.95692 A1 1.87538 -0.00265 -0.07051 0.00000 -0.07738 1.79800 A2 1.87538 -0.01376 -0.07051 0.00000 -0.07738 1.79800 A3 1.87538 -0.01376 -0.07051 0.00000 -0.07738 1.79800 D1 -2.01347 0.01675 0.16186 0.00000 0.14767 -1.86580 Item Value Threshold Converged? Maximum Force 0.093518 0.000450 NO RMS Force 0.061995 0.000300 NO Maximum Displacement 0.363581 0.001800 NO RMS Displacement 0.238020 0.001200 NO Predicted change in Energy=-8.351474D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.137562 2 1 0 0.000000 0.935927 0.305636 3 1 0 0.810537 -0.467964 0.305636 4 1 0 -0.810537 -0.467964 0.305636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.035560 0.000000 3 H 1.035560 1.621073 0.000000 4 H 1.035560 1.621073 1.621073 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 0.132960 2 1 0 0.000000 0.935927 -0.310239 3 1 0 -0.810537 -0.467964 -0.310239 4 1 0 0.810537 -0.467964 -0.310239 --------------------------------------------------------------------- Rotational constants (GHZ): 278.8070657 278.8070657 190.8212971 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.7104328619 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= 36 RedAO= T EigKep= 1.13D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\darko_nh3_optf_pop.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) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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=1332193. 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(RCAM-B3LYP) = -56.5433422160 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0040 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 0.027587486 2 1 0.000000000 -0.010618995 -0.009195829 3 1 -0.009196319 0.005309497 -0.009195829 4 1 0.009196319 0.005309497 -0.009195829 ------------------------------------------------------------------- Cartesian Forces: Max 0.027587486 RMS 0.010618570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013532951 RMS 0.009390841 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 0.20082 R2 0.01482 0.20082 R3 0.01482 0.01482 0.20082 A1 -0.00799 -0.00799 -0.00799 0.15816 A2 0.00553 0.00553 0.00553 -0.00153 0.16124 A3 0.00553 0.00553 0.00553 -0.00153 0.00124 D1 -0.01949 -0.01949 -0.01949 -0.00024 -0.00383 A3 D1 A3 0.16124 D1 -0.00383 0.00757 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07099 0.15896 0.16000 0.18600 0.18600 Eigenvalues --- 0.23754 RFO step: Lambda=-2.11508103D-03 EMin= 7.09871101D-02 Quartic linear search produced a step of 0.08196. Iteration 1 RMS(Cart)= 0.03355328 RMS(Int)= 0.00306222 Iteration 2 RMS(Cart)= 0.00209857 RMS(Int)= 0.00213511 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00213510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213510 ClnCor: largest displacement from symmetrization is 2.92D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95692 -0.01353 -0.02734 -0.02068 -0.04726 1.90966 R2 1.95692 -0.01353 -0.02734 -0.02068 -0.04726 1.90966 R3 1.95692 -0.01353 -0.02734 -0.02068 -0.04726 1.90966 A1 1.79800 0.00139 -0.00634 0.06752 0.05397 1.85196 A2 1.79800 0.00479 -0.00634 0.05962 0.05397 1.85196 A3 1.79800 0.00479 -0.00634 0.05962 0.05397 1.85196 D1 -1.86580 -0.00448 0.01210 -0.10962 -0.09917 -1.96497 Item Value Threshold Converged? Maximum Force 0.013533 0.000450 NO RMS Force 0.009391 0.000300 NO Maximum Displacement 0.076295 0.001800 NO RMS Displacement 0.033642 0.001200 NO Predicted change in Energy=-1.705919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.097189 2 1 0 0.000000 0.932586 0.292034 3 1 0 0.807643 -0.466293 0.292034 4 1 0 -0.807643 -0.466293 0.292034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.010550 0.000000 3 H 1.010550 1.615286 0.000000 4 H 1.010550 1.615286 1.615286 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 0.116767 2 1 0 0.000000 0.932586 -0.272456 3 1 0 -0.807643 -0.466293 -0.272456 4 1 0 0.807643 -0.466293 -0.272456 --------------------------------------------------------------------- Rotational constants (GHZ): 298.7780494 298.7780494 192.1910892 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9795272752 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= 36 RedAO= T EigKep= 1.20D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\darko_nh3_optf_pop.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) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 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=1332193. 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(RCAM-B3LYP) = -56.5447698613 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0023 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 -0.000395642 2 1 0.000000000 0.003842274 0.000131881 3 1 0.003327507 -0.001921137 0.000131881 4 1 -0.003327507 -0.001921137 0.000131881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003842274 RMS 0.001925658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003596638 RMS 0.002590909 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 3 4 DE= -1.43D-03 DEPred=-1.71D-03 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7693D-01 Trust test= 8.37D-01 RLast= 1.59D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26447 R2 0.07847 0.26447 R3 0.07847 0.07847 0.26447 A1 0.01984 0.01984 0.01984 0.12215 A2 0.01692 0.01692 0.01692 -0.03204 0.13712 A3 0.01692 0.01692 0.01692 -0.03204 -0.02288 D1 0.00110 0.00110 0.00110 -0.00720 -0.01190 A3 D1 A3 0.13712 D1 -0.01190 0.00895 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04741 0.15358 0.16000 0.18600 0.18600 Eigenvalues --- 0.42509 RFO step: Lambda=-1.77729284D-04 EMin= 4.74145036D-02 Quartic linear search produced a step of -0.04524. Iteration 1 RMS(Cart)= 0.01316784 RMS(Int)= 0.00017608 Iteration 2 RMS(Cart)= 0.00012272 RMS(Int)= 0.00010192 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010192 ClnCor: largest displacement from symmetrization is 1.78D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90966 0.00360 0.00214 0.00444 0.00652 1.91619 R2 1.90966 0.00360 0.00214 0.00444 0.00652 1.91619 R3 1.90966 0.00360 0.00214 0.00444 0.00652 1.91619 A1 1.85196 0.00035 -0.00244 0.01812 0.01570 1.86766 A2 1.85196 0.00157 -0.00244 0.01835 0.01570 1.86766 A3 1.85196 0.00157 -0.00244 0.01835 0.01570 1.86766 D1 -1.96497 -0.00176 0.00449 -0.03631 -0.03210 -1.99707 Item Value Threshold Converged? Maximum Force 0.003597 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.017169 0.001800 NO RMS Displacement 0.013093 0.001200 NO Predicted change in Energy=-9.152327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.088104 2 1 0 0.000000 0.941267 0.289013 3 1 0 0.815161 -0.470634 0.289013 4 1 0 -0.815161 -0.470634 0.289013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014002 0.000000 3 H 1.014002 1.630323 0.000000 4 H 1.014002 1.630323 1.630323 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 0.113135 2 1 0 0.000000 0.941267 -0.263982 3 1 0 -0.815161 -0.470634 -0.263982 4 1 0 0.815161 -0.470634 -0.263982 --------------------------------------------------------------------- Rotational constants (GHZ): 298.5092041 298.5092041 188.6622354 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9330180326 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= 36 RedAO= T EigKep= 1.29D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\darko_nh3_optf_pop.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) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1332193. 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(RCAM-B3LYP) = -56.5448579274 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0027 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 0.000487009 2 1 0.000000000 -0.000310568 -0.000162336 3 1 -0.000268960 0.000155284 -0.000162336 4 1 0.000268960 0.000155284 -0.000162336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487009 RMS 0.000224647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348665 RMS 0.000229960 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 3 4 5 DE= -8.81D-05 DEPred=-9.15D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 8.4853D-01 1.3068D-01 Trust test= 9.62D-01 RLast= 4.36D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27706 R2 0.09106 0.27706 R3 0.09106 0.09106 0.27706 A1 0.00292 0.00292 0.00292 0.10858 A2 0.01253 0.01253 0.01253 -0.04821 0.12618 A3 0.01253 0.01253 0.01253 -0.04821 -0.03382 D1 -0.01588 -0.01588 -0.01588 -0.00298 -0.01857 A3 D1 A3 0.12618 D1 -0.01857 0.02407 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04329 0.15493 0.16000 0.18600 0.18600 Eigenvalues --- 0.46372 RFO step: Lambda=-9.99767123D-07 EMin= 4.32891186D-02 Quartic linear search produced a step of -0.02179. Iteration 1 RMS(Cart)= 0.00061490 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000349 ClnCor: largest displacement from symmetrization is 1.76D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91619 -0.00035 -0.00014 -0.00074 -0.00088 1.91531 R2 1.91619 -0.00035 -0.00014 -0.00074 -0.00088 1.91531 R3 1.91619 -0.00035 -0.00014 -0.00074 -0.00088 1.91531 A1 1.86766 0.00001 -0.00034 0.00127 0.00091 1.86858 A2 1.86766 0.00004 -0.00034 0.00124 0.00091 1.86858 A3 1.86766 0.00004 -0.00034 0.00124 0.00091 1.86858 D1 -1.99707 -0.00005 0.00070 -0.00264 -0.00192 -1.99899 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000230 0.000300 YES Maximum Displacement 0.001370 0.001800 YES RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-5.491849D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.014 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.014 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.014 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 107.0092 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.0092 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.0092 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -114.4235 -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 -0.088104 2 1 0 0.000000 0.941267 0.289013 3 1 0 0.815161 -0.470634 0.289013 4 1 0 -0.815161 -0.470634 0.289013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014002 0.000000 3 H 1.014002 1.630323 0.000000 4 H 1.014002 1.630323 1.630323 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 0.113135 2 1 0 0.000000 0.941267 -0.263982 3 1 0 -0.815161 -0.470634 -0.263982 4 1 0 0.815161 -0.470634 -0.263982 --------------------------------------------------------------------- Rotational constants (GHZ): 298.5092041 298.5092041 188.6622354 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.34807 -0.92521 -0.52329 -0.52329 -0.32335 Alpha virt. eigenvalues -- 0.08351 0.16052 0.16052 0.40336 0.40336 Alpha virt. eigenvalues -- 0.53235 0.66371 0.78113 0.78113 0.95616 Alpha virt. eigenvalues -- 1.18432 1.18432 1.59829 1.63281 1.70805 Alpha virt. eigenvalues -- 1.70805 1.94167 1.94167 2.18520 2.45237 Alpha virt. eigenvalues -- 2.45237 2.60030 2.72656 2.72656 2.87047 Alpha virt. eigenvalues -- 3.12413 3.12413 4.00959 4.80528 4.80528 Alpha virt. eigenvalues -- 35.66680 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.34807 -0.92521 -0.52329 -0.52329 -0.32335 1 1 N 1S 0.55771 -0.11113 0.00000 0.00000 -0.03850 2 2S 0.46542 -0.17411 0.00000 0.00000 -0.06178 3 2PX 0.00000 0.00000 0.00000 0.22121 0.00000 4 2PY 0.00000 0.00000 0.22121 0.00000 0.00000 5 2PZ -0.00131 -0.04633 0.00000 0.00000 0.26428 6 3S 0.01493 0.47639 0.00000 0.00000 0.18352 7 3PX 0.00000 0.00000 0.00000 0.31705 0.00000 8 3PY 0.00000 0.00000 0.31705 0.00000 0.00000 9 3PZ -0.00137 -0.06984 0.00000 0.00000 0.36119 10 4S -0.00143 0.31150 0.00000 0.00000 0.23071 11 4PX 0.00000 0.00000 0.00000 0.20379 0.00000 12 4PY 0.00000 0.00000 0.20379 0.00000 0.00000 13 4PZ -0.00064 -0.02696 0.00000 0.00000 0.47016 14 5D 0 -0.00075 -0.00553 0.00000 0.00000 -0.01926 15 5D+1 0.00000 0.00000 0.00000 -0.02489 0.00000 16 5D-1 0.00000 0.00000 -0.02489 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.01404 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 -0.01404 0.00000 19 2 H 1S -0.00004 0.09324 0.17379 0.00000 -0.04269 20 2S -0.00238 0.09011 0.23337 0.00000 -0.02625 21 3S 0.00081 0.01060 0.11761 0.00000 -0.03195 22 4PX 0.00000 0.00000 0.00000 0.01765 0.00000 23 4PY 0.00178 -0.01961 -0.01718 0.00000 0.00671 24 4PZ -0.00063 0.00471 0.00978 0.00000 0.02109 25 3 H 1S -0.00004 0.09324 -0.08689 -0.15050 -0.04269 26 2S -0.00238 0.09011 -0.11668 -0.20210 -0.02625 27 3S 0.00081 0.01060 -0.05881 -0.10185 -0.03195 28 4PX -0.00154 0.01698 -0.01508 -0.00847 -0.00581 29 4PY -0.00089 0.00980 0.00894 -0.01508 -0.00336 30 4PZ -0.00063 0.00471 -0.00489 -0.00847 0.02109 31 4 H 1S -0.00004 0.09324 -0.08689 0.15050 -0.04269 32 2S -0.00238 0.09011 -0.11668 0.20210 -0.02625 33 3S 0.00081 0.01060 -0.05881 0.10185 -0.03195 34 4PX 0.00154 -0.01698 0.01508 -0.00847 0.00581 35 4PY -0.00089 0.00980 0.00894 0.01508 -0.00336 36 4PZ -0.00063 0.00471 -0.00489 0.00847 0.02109 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08351 0.16052 0.16052 0.40336 0.40336 1 1 N 1S -0.05048 0.00000 0.00000 0.00000 0.00000 2 2S -0.07906 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.16114 0.08362 0.00000 4 2PY 0.00000 -0.16114 0.00000 0.00000 -0.08362 5 2PZ -0.06765 0.00000 0.00000 0.00000 0.00000 6 3S 0.16713 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16858 0.15027 0.00000 8 3PY 0.00000 -0.16858 0.00000 0.00000 -0.15027 9 3PZ -0.10979 0.00000 0.00000 0.00000 0.00000 10 4S 1.24653 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.70078 1.19174 0.00000 12 4PY 0.00000 -0.70078 0.00000 0.00000 -1.19174 13 4PZ -0.22755 0.00000 0.00000 0.00000 0.00000 14 5D 0 -0.00016 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00471 -0.00497 0.00000 16 5D-1 0.00000 0.00471 0.00000 0.00000 0.00497 17 5D+2 0.00000 -0.00852 0.00000 0.00000 -0.01453 18 5D-2 0.00000 0.00000 0.00852 0.01453 0.00000 19 2 H 1S -0.02550 0.02787 0.00000 0.00000 0.11134 20 2S -0.03401 -0.04413 0.00000 0.00000 1.51172 21 3S -0.66664 1.78545 0.00000 0.00000 -0.65844 22 4PX 0.00000 0.00000 0.00360 0.02732 0.00000 23 4PY -0.00335 0.02225 0.00000 0.00000 -0.03779 24 4PZ -0.00171 -0.01137 0.00000 0.00000 0.00526 25 3 H 1S -0.02550 -0.01393 0.02414 0.09642 -0.05567 26 2S -0.03401 0.02206 -0.03822 1.30919 -0.75586 27 3S -0.66664 -0.89272 1.54624 -0.57022 0.32922 28 4PX 0.00290 0.01119 -0.01579 0.03517 -0.00453 29 4PY 0.00168 0.00286 -0.01119 0.00453 -0.02994 30 4PZ -0.00171 0.00568 -0.00984 0.00456 -0.00263 31 4 H 1S -0.02550 -0.01393 -0.02414 -0.09642 -0.05567 32 2S -0.03401 0.02206 0.03822 -1.30919 -0.75586 33 3S -0.66664 -0.89272 -1.54624 0.57022 0.32922 34 4PX -0.00290 -0.01119 -0.01579 0.03517 0.00453 35 4PY 0.00168 0.00286 0.01119 -0.00453 -0.02994 36 4PZ -0.00171 0.00568 0.00984 -0.00456 -0.00263 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.53235 0.66371 0.78113 0.78113 0.95616 1 1 N 1S -0.05320 0.00256 0.00000 0.00000 0.10705 2 2S -0.09173 0.00424 0.00000 0.00000 0.20682 3 2PX 0.00000 0.00000 0.00000 -0.28029 0.00000 4 2PY 0.00000 0.00000 -0.28029 0.00000 0.00000 5 2PZ -0.03619 -0.26805 0.00000 0.00000 0.02575 6 3S 0.25583 0.07900 0.00000 0.00000 -1.68561 7 3PX 0.00000 0.00000 0.00000 -0.79036 0.00000 8 3PY 0.00000 0.00000 -0.79036 0.00000 0.00000 9 3PZ -0.08121 -0.80794 0.00000 0.00000 -0.19027 10 4S 1.76897 -0.91390 0.00000 0.00000 4.29325 11 4PX 0.00000 0.00000 0.00000 1.79552 0.00000 12 4PY 0.00000 0.00000 1.79552 0.00000 0.00000 13 4PZ -0.88937 1.35597 0.00000 0.00000 -0.62804 14 5D 0 0.02413 0.02858 0.00000 0.00000 -0.00867 15 5D+1 0.00000 0.00000 0.00000 -0.03158 0.00000 16 5D-1 0.00000 0.00000 -0.03158 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.04754 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 -0.04754 0.00000 19 2 H 1S -0.07240 -0.01753 0.04933 0.00000 0.02250 20 2S -1.46408 0.24033 -0.08738 0.00000 -0.92912 21 3S 0.39272 0.17913 -1.28769 0.00000 -0.42980 22 4PX 0.00000 0.00000 0.00000 -0.03590 0.00000 23 4PY 0.01716 -0.08742 0.14472 0.00000 0.22066 24 4PZ -0.03377 -0.00062 -0.06982 0.00000 -0.15971 25 3 H 1S -0.07240 -0.01753 -0.02467 -0.04272 0.02250 26 2S -1.46408 0.24033 0.04369 0.07567 -0.92912 27 3S 0.39272 0.17913 0.64384 1.11517 -0.42980 28 4PX -0.01486 0.07571 0.07821 0.09957 -0.19110 29 4PY -0.00858 0.04371 0.00926 0.07821 -0.11033 30 4PZ -0.03377 -0.00062 0.03491 0.06047 -0.15971 31 4 H 1S -0.07240 -0.01753 -0.02467 0.04272 0.02250 32 2S -1.46408 0.24033 0.04369 -0.07567 -0.92912 33 3S 0.39272 0.17913 0.64384 -1.11517 -0.42980 34 4PX 0.01486 -0.07571 -0.07821 0.09957 0.19110 35 4PY -0.00858 0.04371 0.00926 -0.07821 -0.11033 36 4PZ -0.03377 -0.00062 0.03491 -0.06047 -0.15971 16 17 18 19 20 (E)--V (E)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 1.18432 1.18432 1.59829 1.63281 1.70805 1 1 N 1S 0.00000 0.00000 0.00000 0.03907 0.00000 2 2S 0.00000 0.00000 0.00000 0.08386 0.00000 3 2PX -0.01968 0.00000 0.00000 0.00000 -0.00298 4 2PY 0.00000 0.01968 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.07382 0.00000 6 3S 0.00000 0.00000 0.00000 -0.79702 0.00000 7 3PX -0.06137 0.00000 0.00000 0.00000 -0.05972 8 3PY 0.00000 0.06137 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.03133 0.00000 10 4S 0.00000 0.00000 0.00000 2.16168 0.00000 11 4PX -0.37107 0.00000 0.00000 0.00000 1.10409 12 4PY 0.00000 0.37107 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -1.09181 0.00000 14 5D 0 0.00000 0.00000 0.00000 -0.34600 0.00000 15 5D+1 -0.17253 0.00000 0.00000 0.00000 -0.10816 16 5D-1 0.00000 0.17253 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.16788 0.00000 0.00000 0.00000 18 5D-2 0.16788 0.00000 0.00000 0.00000 -0.23265 19 2 H 1S 0.00000 0.03646 0.00000 0.04078 0.00000 20 2S 0.00000 -0.30713 0.00000 -0.88557 0.00000 21 3S 0.00000 0.00652 0.00000 -0.01328 0.00000 22 4PX 0.49271 0.00000 0.61889 0.00000 -0.57217 23 4PY 0.00000 0.20775 0.00000 0.13289 0.00000 24 4PZ 0.00000 0.45011 0.00000 0.52923 0.00000 25 3 H 1S 0.03158 -0.01823 0.00000 0.04078 -0.27281 26 2S -0.26598 0.15356 0.00000 -0.88557 0.96068 27 3S 0.00565 -0.00326 0.00000 -0.01328 -0.14988 28 4PX -0.03263 0.30331 -0.30945 -0.11509 -0.40368 29 4PY -0.30331 -0.31759 0.53598 -0.06645 0.09727 30 4PZ 0.38980 -0.22505 0.00000 0.52923 0.43127 31 4 H 1S -0.03158 -0.01823 0.00000 0.04078 0.27281 32 2S 0.26598 0.15356 0.00000 -0.88557 -0.96068 33 3S -0.00565 -0.00326 0.00000 -0.01328 0.14988 34 4PX -0.03263 -0.30331 -0.30945 0.11509 -0.40368 35 4PY 0.30331 -0.31759 -0.53598 -0.06645 -0.09727 36 4PZ -0.38980 -0.22505 0.00000 0.52923 -0.43127 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.70805 1.94167 1.94167 2.18520 2.45237 1 1 N 1S 0.00000 0.00000 0.00000 -0.02323 0.00000 2 2S 0.00000 0.00000 0.00000 -0.03044 0.00000 3 2PX 0.00000 -0.16064 0.00000 0.00000 0.00000 4 2PY 0.00298 0.00000 0.16064 0.00000 0.00222 5 2PZ 0.00000 0.00000 0.00000 -0.18099 0.00000 6 3S 0.00000 0.00000 0.00000 0.01261 0.00000 7 3PX 0.00000 -0.29496 0.00000 0.00000 0.00000 8 3PY 0.05972 0.00000 0.29496 0.00000 -1.21949 9 3PZ 0.00000 0.00000 0.00000 0.02438 0.00000 10 4S 0.00000 0.00000 0.00000 -0.51416 0.00000 11 4PX 0.00000 -0.18970 0.00000 0.00000 0.00000 12 4PY -1.10409 0.00000 0.18970 0.00000 -0.57541 13 4PZ 0.00000 0.00000 0.00000 0.04307 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.37510 0.00000 15 5D+1 0.00000 -0.35965 0.00000 0.00000 0.00000 16 5D-1 0.10816 0.00000 0.35965 0.00000 0.20921 17 5D+2 0.23265 0.00000 0.28200 0.00000 0.34232 18 5D-2 0.00000 -0.28200 0.00000 0.00000 0.00000 19 2 H 1S -0.31501 0.00000 -0.57872 -0.76099 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0.50149 3 2PX 0.00000 0.00000 0.09787 4 2PY 0.00000 0.00000 0.00000 0.09787 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14399 6 3S -0.03558 -0.07176 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08697 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12238 10 4S -0.01403 -0.02488 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01891 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01891 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.05265 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00023 -0.00033 0.00000 0.00636 0.00103 20 2S -0.00148 -0.00243 0.00000 0.01250 0.00108 21 3S 0.00007 0.00008 0.00000 0.00208 0.00029 22 4PX 0.00000 0.00000 0.00065 0.00000 0.00000 23 4PY -0.00052 -0.00076 0.00000 0.00161 0.00063 24 4PZ -0.00012 -0.00019 0.00000 0.00051 0.00038 25 3 H 1S -0.00023 -0.00033 0.00477 0.00159 0.00103 26 2S -0.00148 -0.00243 0.00938 0.00313 0.00108 27 3S 0.00007 0.00008 0.00156 0.00052 0.00029 28 4PX -0.00039 -0.00057 0.00052 0.00085 0.00048 29 4PY -0.00013 -0.00019 0.00085 0.00004 0.00016 30 4PZ -0.00012 -0.00019 0.00038 0.00013 0.00038 31 4 H 1S -0.00023 -0.00033 0.00477 0.00159 0.00103 32 2S -0.00148 -0.00243 0.00938 0.00313 0.00108 33 3S 0.00007 0.00008 0.00156 0.00052 0.00029 34 4PX -0.00039 -0.00057 0.00052 0.00085 0.00048 35 4PY -0.00013 -0.00019 0.00085 0.00004 0.00016 36 4PZ -0.00012 -0.00019 0.00038 0.00013 0.00038 6 7 8 9 10 6 3S 0.52169 7 3PX 0.00000 0.20104 8 3PY 0.00000 0.00000 0.20104 9 3PZ 0.00000 0.00000 0.00000 0.27068 10 4S 0.29249 0.00000 0.00000 0.00000 0.30052 11 4PX 0.00000 0.08302 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08302 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.22062 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.01302 0.00000 0.03720 0.00593 0.01131 20 2S 0.03062 0.00000 0.05648 0.00482 0.02672 21 3S -0.00064 0.00000 0.01142 0.00151 -0.00584 22 4PX 0.00000 0.00300 0.00000 0.00000 0.00000 23 4PY 0.00638 0.00000 0.00369 0.00184 0.00245 24 4PZ 0.00193 0.00000 0.00151 0.00249 0.00136 25 3 H 1S 0.01302 0.02790 0.00930 0.00593 0.01131 26 2S 0.03062 0.04236 0.01412 0.00482 0.02672 27 3S -0.00064 0.00856 0.00285 0.00151 -0.00584 28 4PX 0.00478 0.00101 0.00251 0.00138 0.00184 29 4PY 0.00159 0.00251 0.00066 0.00046 0.00061 30 4PZ 0.00193 0.00113 0.00038 0.00249 0.00136 31 4 H 1S 0.01302 0.02790 0.00930 0.00593 0.01131 32 2S 0.03062 0.04236 0.01412 0.00482 0.02672 33 3S -0.00064 0.00856 0.00285 0.00151 -0.00584 34 4PX 0.00478 0.00101 0.00251 0.00138 0.00184 35 4PY 0.00159 0.00251 0.00066 0.00046 0.00061 36 4PZ 0.00193 0.00113 0.00038 0.00249 0.00136 11 12 13 14 15 11 4PX 0.08306 12 4PY 0.00000 0.08306 13 4PZ 0.00000 0.00000 0.44356 14 5D 0 0.00000 0.00000 0.00000 0.00080 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00124 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.02864 0.00732 -0.00006 0.00000 20 2S 0.00000 0.05692 0.00708 0.00000 0.00000 21 3S 0.00000 0.01855 0.00475 -0.00001 0.00000 22 4PX 0.00242 0.00000 0.00000 0.00000 0.00012 23 4PY 0.00000 0.00001 0.00100 0.00000 0.00000 24 4PZ 0.00000 0.00054 0.00553 0.00019 0.00000 25 3 H 1S 0.02148 0.00716 0.00732 -0.00006 0.00137 26 2S 0.04269 0.01423 0.00708 0.00000 0.00095 27 3S 0.01391 0.00464 0.00475 -0.00001 0.00007 28 4PX -0.00029 0.00090 0.00075 0.00000 0.00005 29 4PY 0.00090 0.00092 0.00025 0.00000 0.00011 30 4PZ 0.00040 0.00013 0.00553 0.00019 -0.00007 31 4 H 1S 0.02148 0.00716 0.00732 -0.00006 0.00137 32 2S 0.04269 0.01423 0.00708 0.00000 0.00095 33 3S 0.01391 0.00464 0.00475 -0.00001 0.00007 34 4PX -0.00029 0.00090 0.00075 0.00000 0.00005 35 4PY 0.00090 0.00092 0.00025 0.00000 0.00011 36 4PZ 0.00040 0.00013 0.00553 0.00019 -0.00007 16 17 18 19 20 16 5D-1 0.00124 17 5D+2 0.00000 0.00039 18 5D-2 0.00000 0.00000 0.00039 19 2 H 1S 0.00182 0.00128 0.00000 0.08144 20 2S 0.00127 0.00090 0.00000 0.07075 0.12655 21 3S 0.00009 0.00007 0.00000 0.01703 0.04614 22 4PX 0.00000 0.00000 -0.00017 0.00000 0.00000 23 4PY 0.00018 0.00005 0.00000 0.00000 0.00000 24 4PZ -0.00009 0.00005 0.00000 0.00000 0.00000 25 3 H 1S 0.00046 0.00032 0.00096 -0.00003 -0.00131 26 2S 0.00032 0.00022 0.00067 -0.00131 -0.00785 27 3S 0.00002 0.00002 0.00005 -0.00239 -0.00897 28 4PX 0.00011 -0.00004 0.00004 -0.00003 -0.00030 29 4PY 0.00002 -0.00007 -0.00004 0.00016 0.00087 30 4PZ -0.00002 0.00001 0.00004 0.00000 0.00000 31 4 H 1S 0.00046 0.00032 0.00096 -0.00003 -0.00131 32 2S 0.00032 0.00022 0.00067 -0.00131 -0.00785 33 3S 0.00002 0.00002 0.00005 -0.00239 -0.00897 34 4PX 0.00011 -0.00004 0.00004 -0.00003 -0.00030 35 4PY 0.00002 -0.00007 -0.00004 0.00016 0.00087 36 4PZ -0.00002 0.00001 0.00004 0.00000 0.00000 21 22 23 24 25 21 3S 0.02993 22 4PX 0.00000 0.00062 23 4PY 0.00000 0.00000 0.00146 24 4PZ 0.00000 0.00000 0.00000 0.00113 25 3 H 1S -0.00239 0.00010 0.00004 0.00000 0.08144 26 2S -0.00897 0.00059 -0.00002 0.00000 0.07075 27 3S -0.00710 0.00026 -0.00015 0.00000 0.01703 28 4PX -0.00020 0.00001 0.00002 0.00000 0.00000 29 4PY 0.00031 0.00005 0.00009 0.00000 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 31 4 H 1S -0.00239 0.00010 0.00004 0.00000 -0.00003 32 2S -0.00897 0.00059 -0.00002 0.00000 -0.00131 33 3S -0.00710 0.00026 -0.00015 0.00000 -0.00239 34 4PX -0.00020 0.00001 0.00002 0.00000 0.00014 35 4PY 0.00031 0.00005 0.00009 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 26 27 28 29 30 26 2S 0.12655 27 3S 0.04614 0.02993 28 4PX 0.00000 0.00000 0.00125 29 4PY 0.00000 0.00000 0.00000 0.00083 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00113 31 4 H 1S -0.00131 -0.00239 0.00014 0.00000 0.00000 32 2S -0.00785 -0.00897 0.00057 0.00000 0.00000 33 3S -0.00897 -0.00710 0.00011 0.00000 0.00000 34 4PX 0.00057 0.00011 0.00017 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 31 32 33 34 35 31 4 H 1S 0.08144 32 2S 0.07075 0.12655 33 3S 0.01703 0.04614 0.02993 34 4PX 0.00000 0.00000 0.00000 0.00125 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00083 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4PZ 0.00113 Gross orbital populations: 1 1 1 N 1S 1.09526 2 2S 0.89590 3 2PX 0.23934 4 2PY 0.23934 5 2PZ 0.32927 6 3S 0.86075 7 3PX 0.54097 8 3PY 0.54097 9 3PZ 0.66347 10 4S 0.66208 11 4PX 0.34561 12 4PY 0.34561 13 4PZ 0.79385 14 5D 0 0.00117 15 5D+1 0.00633 16 5D-1 0.00633 17 5D+2 0.00366 18 5D-2 0.00366 19 2 H 1S 0.27533 20 2S 0.40279 21 3S 0.08880 22 4PX 0.00864 23 4PY 0.01799 24 4PZ 0.01526 25 3 H 1S 0.27533 26 2S 0.40279 27 3S 0.08880 28 4PX 0.01566 29 4PY 0.01098 30 4PZ 0.01526 31 4 H 1S 0.27533 32 2S 0.40279 33 3S 0.08880 34 4PX 0.01566 35 4PY 0.01098 36 4PZ 0.01526 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.443038 0.376838 0.376838 0.376838 2 H 0.376838 0.508958 -0.038490 -0.038490 3 H 0.376838 -0.038490 0.508958 -0.038490 4 H 0.376838 -0.038490 -0.038490 0.508958 Mulliken charges: 1 1 N -0.573551 2 H 0.191184 3 H 0.191184 4 H 0.191184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.3948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7203 Tot= 1.7203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1817 YY= -6.1817 ZZ= -8.9375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9186 YY= 0.9186 ZZ= -1.8372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8367 ZZZ= -1.4177 XYY= 0.0000 XXY= -0.8367 XXZ= -0.8230 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8230 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0475 YYYY= -10.0475 ZZZZ= -10.1507 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3340 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3492 XXZZ= -3.4291 YYZZ= -3.4291 XXYZ= 0.3340 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.193301803257D+01 E-N=-1.561318718912D+02 KE= 5.639323327038D+01 Symmetry A' KE= 5.372645663032D+01 Symmetry A" KE= 2.666776640060D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.348067 22.062135 2 (A1)--O -0.925210 1.820177 3 (E)--O -0.523287 1.333388 4 (E)--O -0.523287 1.333388 5 (A1)--O -0.323351 1.647528 6 (A1)--V 0.083508 0.662563 7 (E)--V 0.160519 0.680657 8 (E)--V 0.160519 0.680657 9 (E)--V 0.403357 1.016384 10 (E)--V 0.403357 1.016384 11 (A1)--V 0.532355 1.480232 12 (A1)--V 0.663712 2.060612 13 (E)--V 0.781131 2.234115 14 (E)--V 0.781131 2.234115 15 (A1)--V 0.956163 2.744286 16 (E)--V 1.184319 1.883614 17 (E)--V 1.184319 1.883614 18 (A2)--V 1.598288 2.185699 19 (A1)--V 1.632815 2.522397 20 (E)--V 1.708046 2.399514 21 (E)--V 1.708046 2.399514 22 (E)--V 1.941671 3.169871 23 (E)--V 1.941671 3.169871 24 (A1)--V 2.185197 3.831408 25 (E)--V 2.452375 3.387502 26 (E)--V 2.452375 3.387502 27 (A1)--V 2.600297 3.819778 28 (E)--V 2.726561 3.855093 29 (E)--V 2.726561 3.855093 30 (A1)--V 2.870474 4.741276 31 (E)--V 3.124132 5.675024 32 (E)--V 3.124132 5.675024 33 (A1)--V 4.009591 8.780491 34 (E)--V 4.805285 9.038571 35 (E)--V 4.805285 9.038571 36 (A1)--V 35.666796 89.010750 Total kinetic energy from orbitals= 5.639323327038D+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: 4116 in NPA, 5326 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99967 -14.16905 2 N 1 S Val( 2S) 1.49061 -0.63548 3 N 1 S Ryd( 3S) 0.00057 0.93586 4 N 1 S Ryd( 4S) 0.00000 35.41770 5 N 1 px Val( 2p) 1.33820 -0.19564 6 N 1 px Ryd( 3p) 0.00142 0.66901 7 N 1 px Ryd( 4p) 0.00000 4.29397 8 N 1 py Val( 2p) 1.33820 -0.19564 9 N 1 py Ryd( 3p) 0.00142 0.66901 10 N 1 py Ryd( 4p) 0.00000 4.29397 11 N 1 pz Val( 2p) 1.84017 -0.27184 12 N 1 pz Ryd( 3p) 0.00472 0.69203 13 N 1 pz Ryd( 4p) 0.00006 3.88262 14 N 1 dxy Ryd( 3d) 0.00033 2.77736 15 N 1 dxz Ryd( 3d) 0.00163 2.64839 16 N 1 dyz Ryd( 3d) 0.00163 2.64839 17 N 1 dx2y2 Ryd( 3d) 0.00033 2.77736 18 N 1 dz2 Ryd( 3d) 0.00130 2.42397 19 H 2 S Val( 1S) 0.65692 0.10156 20 H 2 S Ryd( 2S) 0.00119 0.63889 21 H 2 S Ryd( 3S) 0.00010 1.94025 22 H 2 px Ryd( 2p) 0.00033 1.67804 23 H 2 py Ryd( 2p) 0.00050 2.55259 24 H 2 pz Ryd( 2p) 0.00087 1.77828 25 H 3 S Val( 1S) 0.65692 0.10156 26 H 3 S Ryd( 2S) 0.00119 0.63889 27 H 3 S Ryd( 3S) 0.00010 1.94025 28 H 3 px Ryd( 2p) 0.00046 2.33395 29 H 3 py Ryd( 2p) 0.00037 1.89667 30 H 3 pz Ryd( 2p) 0.00087 1.77828 31 H 4 S Val( 1S) 0.65692 0.10156 32 H 4 S Ryd( 2S) 0.00119 0.63889 33 H 4 S Ryd( 3S) 0.00010 1.94025 34 H 4 px Ryd( 2p) 0.00046 2.33395 35 H 4 py Ryd( 2p) 0.00037 1.89667 36 H 4 pz Ryd( 2p) 0.00087 1.77828 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.02024 1.99967 6.00717 0.01341 8.02024 H 2 0.34008 0.00000 0.65692 0.00300 0.65992 H 3 0.34008 0.00000 0.65692 0.00300 0.65992 H 4 0.34008 0.00000 0.65692 0.00300 0.65992 ======================================================================= * Total * 0.00000 1.99967 7.97792 0.02242 10.00000 Natural Population -------------------------------------------------------- Core 1.99967 ( 99.9833% of 2) Valence 7.97792 ( 99.7240% of 8) Natural Minimal Basis 9.97758 ( 99.7758% of 10) Natural Rydberg Basis 0.02242 ( 0.2242% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.52)3p( 0.01)3d( 0.01) H 2 1S( 0.66) H 3 1S( 0.66) H 4 1S( 0.66) 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 9.99245 0.00755 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99967 ( 99.983% of 2) Valence Lewis 7.99279 ( 99.910% of 8) ================== ============================ Total Lewis 9.99245 ( 99.925% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00755 ( 0.075% of 10) ================== ============================ Total non-Lewis 0.00755 ( 0.075% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 67.11%) 0.8192* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) 0.0000 0.5066 -0.0066 0.0000 0.0000 0.0000 0.0000 0.8155 0.0265 -0.0007 -0.2768 0.0020 -0.0038 0.0000 0.0000 -0.0285 -0.0128 -0.0024 ( 32.89%) 0.5735* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 0.0000 0.0000 -0.0271 0.0035 2. (1.99909) BD ( 1) N 1 - H 3 ( 67.11%) 0.8192* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) 0.0000 0.5066 -0.0066 0.0000 -0.7062 -0.0230 0.0006 -0.4077 -0.0133 0.0004 -0.2768 0.0020 -0.0038 0.0111 0.0247 0.0142 0.0064 -0.0024 ( 32.89%) 0.5735* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 0.0000 0.0235 0.0136 0.0035 3. (1.99909) BD ( 1) N 1 - H 4 ( 67.11%) 0.8192* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) 0.0000 0.5066 -0.0066 0.0000 0.7062 0.0230 -0.0006 -0.4077 -0.0133 0.0004 -0.2768 0.0020 -0.0038 -0.0111 -0.0247 0.0142 0.0064 -0.0024 ( 32.89%) 0.5735* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 0.0000 -0.0235 0.0136 0.0035 4. (1.99967) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 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 0.0000 5. (1.99552) LP ( 1) N 1 s( 22.95%)p 3.35( 76.99%)d 0.00( 0.06%) 0.0001 0.4788 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8761 -0.0485 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0252 6. (0.00000) RY*( 1) N 1 s( 99.97%)p 0.00( 0.03%)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%) 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(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.04%)p99.99( 99.96%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 18. (0.00000) RY*(13) N 1 s( 0.02%)p 1.63( 0.04%)d99.99( 99.93%) 19. (0.00170) RY*( 1) H 2 s( 61.79%)p 0.62( 38.21%) 0.0044 0.7854 -0.0304 0.0000 0.0809 -0.6129 20. (0.00039) RY*( 2) H 2 s( 41.58%)p 1.41( 58.42%) -0.0057 0.6096 0.2099 0.0000 -0.1127 0.7560 21. (0.00033) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00009) RY*( 4) H 2 s( 90.65%)p 0.10( 9.35%) 23. (0.00000) RY*( 5) H 2 s( 6.06%)p15.50( 93.94%) 24. (0.00170) RY*( 1) H 3 s( 61.79%)p 0.62( 38.21%) 0.0044 0.7854 -0.0304 -0.0700 -0.0404 -0.6129 25. (0.00039) RY*( 2) H 3 s( 41.58%)p 1.41( 58.42%) -0.0057 0.6096 0.2099 0.0976 0.0564 0.7560 26. (0.00033) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00009) RY*( 4) H 3 s( 90.65%)p 0.10( 9.35%) 28. (0.00000) RY*( 5) H 3 s( 6.06%)p15.50( 93.94%) 29. (0.00170) RY*( 1) H 4 s( 61.79%)p 0.62( 38.21%) 0.0044 0.7854 -0.0304 0.0700 -0.0404 -0.6129 30. (0.00039) RY*( 2) H 4 s( 41.58%)p 1.41( 58.42%) -0.0057 0.6096 0.2099 -0.0976 0.0564 0.7560 31. (0.00033) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00009) RY*( 4) H 4 s( 90.65%)p 0.10( 9.35%) 33. (0.00000) RY*( 5) H 4 s( 6.06%)p15.50( 93.94%) 34. (0.00000) BD*( 1) N 1 - H 2 ( 32.89%) 0.5735* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) ( 67.11%) -0.8192* H 2 s( 99.93%)p 0.00( 0.07%) 35. (0.00000) BD*( 1) N 1 - H 3 ( 32.89%) 0.5735* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) ( 67.11%) -0.8192* H 3 s( 99.93%)p 0.00( 0.07%) 36. (0.00000) BD*( 1) N 1 - H 4 ( 32.89%) 0.5735* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) ( 67.11%) -0.8192* H 4 s( 99.93%)p 0.00( 0.07%) 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 2 111.8 90.0 108.3 90.0 3.5 -- -- -- 2. BD ( 1) N 1 - H 3 111.8 210.0 108.3 210.0 3.5 -- -- -- 3. BD ( 1) N 1 - H 4 111.8 330.0 108.3 330.0 3.5 -- -- -- 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 4. CR ( 1) N 1 / 22. RY*( 4) H 2 0.90 15.94 0.107 4. CR ( 1) N 1 / 27. RY*( 4) H 3 0.90 15.94 0.107 4. CR ( 1) N 1 / 32. RY*( 4) H 4 0.90 15.94 0.107 5. LP ( 1) N 1 / 19. RY*( 1) H 2 1.83 1.49 0.047 5. LP ( 1) N 1 / 24. RY*( 1) H 3 1.83 1.49 0.047 5. LP ( 1) N 1 / 29. RY*( 1) H 4 1.83 1.49 0.047 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 -0.69135 2. BD ( 1) N 1 - H 3 1.99909 -0.69135 3. BD ( 1) N 1 - H 4 1.99909 -0.69135 4. CR ( 1) N 1 1.99967 -14.16899 22(v),27(v),32(v) 5. LP ( 1) N 1 1.99552 -0.39069 19(v),24(v),29(v) 6. RY*( 1) N 1 0.00000 0.93726 7. RY*( 2) N 1 0.00000 35.41770 8. RY*( 3) N 1 0.00000 0.66437 9. RY*( 4) N 1 0.00000 4.29390 10. RY*( 5) N 1 0.00000 0.66437 11. RY*( 6) N 1 0.00000 4.29390 12. RY*( 7) N 1 0.00000 0.69469 13. RY*( 8) N 1 0.00000 3.88298 14. RY*( 9) N 1 0.00000 2.77546 15. RY*( 10) N 1 0.00000 2.64705 16. RY*( 11) N 1 0.00000 2.64672 17. RY*( 12) N 1 0.00000 2.77579 18. RY*( 13) N 1 0.00000 2.42464 19. RY*( 1) H 2 0.00170 1.09726 20. RY*( 2) H 2 0.00039 1.56596 21. RY*( 3) H 2 0.00033 1.67804 22. RY*( 4) H 2 0.00009 1.76769 23. RY*( 5) H 2 0.00000 2.47551 24. RY*( 1) H 3 0.00170 1.09726 25. RY*( 2) H 3 0.00039 1.56596 26. RY*( 3) H 3 0.00033 1.67804 27. RY*( 4) H 3 0.00009 1.76769 28. RY*( 5) H 3 0.00000 2.47551 29. RY*( 1) H 4 0.00170 1.09726 30. RY*( 2) H 4 0.00039 1.56596 31. RY*( 3) H 4 0.00033 1.67804 32. RY*( 4) H 4 0.00009 1.76769 33. RY*( 5) H 4 0.00000 2.47551 34. BD*( 1) N 1 - H 2 0.00000 0.49744 35. BD*( 1) N 1 - H 3 0.00000 0.49744 36. BD*( 1) N 1 - H 4 0.00000 0.49744 ------------------------------- Total Lewis 9.99245 ( 99.9245%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00755 ( 0.0755%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-008|FOpt|RCAM-B3LYP|6-311G(d,p)|H3N1|DV 818|07-Mar-2019|0||# opt freq cam-b3lyp/6-311g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo)||nh3 optimisation||0,1|N,0.,0., -0.0881035289|H,0.0000000006,0.9412671692,0.2890132456|H,0.81516128,-0 .4706335852,0.2890132456|H,-0.8151612806,-0.4706335841,0.2890132456||V ersion=EM64W-G09RevD.01|State=1-A1|HF=-56.5448579|RMSD=2.528e-009|RMSF =2.246e-004|Dipole=0.,0.,0.6768131|Quadrupole=0.6829581,0.6829581,-1.3 659163,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 11:02:11 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/6-311G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-40,75=-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: "H:\darko_nh3_optf_pop.chk" ---------------- nh3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.0881035289 H,0,0.0000000006,0.9412671692,0.2890132456 H,0,0.81516128,-0.4706335852,0.2890132456 H,0,-0.8151612806,-0.4706335841,0.2890132456 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.014 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.014 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.014 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.0092 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.0092 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 107.0092 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -114.4235 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 -0.088104 2 1 0 0.000000 0.941267 0.289013 3 1 0 0.815161 -0.470634 0.289013 4 1 0 -0.815161 -0.470634 0.289013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014002 0.000000 3 H 1.014002 1.630323 0.000000 4 H 1.014002 1.630323 1.630323 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 0.113135 2 1 0 0.000000 0.941267 -0.263982 3 1 0 -0.815161 -0.470634 -0.263982 4 1 0 0.815161 -0.470634 -0.263982 --------------------------------------------------------------------- Rotational constants (GHZ): 298.5092041 298.5092041 188.6622354 Standard basis: 6-311G(d,p) (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 12 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9330180326 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= 36 RedAO= T EigKep= 1.29D-02 NBF= 24 12 NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 24 12 Initial guess from the checkpoint file: "H:\darko_nh3_optf_pop.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) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1332193. 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(RCAM-B3LYP) = -56.5448579274 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 36 NOA= 5 NOB= 5 NVA= 31 NVB= 31 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=1307350. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.72D-15 1.11D-08 XBig12= 3.34D+00 1.03D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.72D-15 1.11D-08 XBig12= 3.00D-01 2.98D-01. 9 vectors produced by pass 2 Test12= 1.72D-15 1.11D-08 XBig12= 8.40D-03 3.16D-02. 9 vectors produced by pass 3 Test12= 1.72D-15 1.11D-08 XBig12= 4.18D-05 2.62D-03. 9 vectors produced by pass 4 Test12= 1.72D-15 1.11D-08 XBig12= 1.07D-07 1.94D-04. 7 vectors produced by pass 5 Test12= 1.72D-15 1.11D-08 XBig12= 3.98D-10 6.10D-06. 3 vectors produced by pass 6 Test12= 1.72D-15 1.11D-08 XBig12= 6.02D-13 2.71D-07. 1 vectors produced by pass 7 Test12= 1.72D-15 1.11D-08 XBig12= 1.50D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 56 with 9 vectors. Isotropic polarizability for W= 0.000000 9.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.34807 -0.92521 -0.52329 -0.52329 -0.32335 Alpha virt. eigenvalues -- 0.08351 0.16052 0.16052 0.40336 0.40336 Alpha virt. eigenvalues -- 0.53235 0.66371 0.78113 0.78113 0.95616 Alpha virt. eigenvalues -- 1.18432 1.18432 1.59829 1.63281 1.70805 Alpha virt. eigenvalues -- 1.70805 1.94167 1.94167 2.18520 2.45237 Alpha virt. eigenvalues -- 2.45237 2.60030 2.72656 2.72656 2.87047 Alpha virt. eigenvalues -- 3.12413 3.12413 4.00959 4.80528 4.80528 Alpha virt. eigenvalues -- 35.66680 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.34807 -0.92521 -0.52329 -0.52329 -0.32335 1 1 N 1S 0.55771 -0.11113 0.00000 0.00000 -0.03850 2 2S 0.46542 -0.17411 0.00000 0.00000 -0.06178 3 2PX 0.00000 0.00000 0.00000 0.22121 0.00000 4 2PY 0.00000 0.00000 0.22121 0.00000 0.00000 5 2PZ -0.00131 -0.04633 0.00000 0.00000 0.26428 6 3S 0.01493 0.47639 0.00000 0.00000 0.18352 7 3PX 0.00000 0.00000 0.00000 0.31705 0.00000 8 3PY 0.00000 0.00000 0.31705 0.00000 0.00000 9 3PZ -0.00137 -0.06984 0.00000 0.00000 0.36119 10 4S -0.00143 0.31150 0.00000 0.00000 0.23071 11 4PX 0.00000 0.00000 0.00000 0.20379 0.00000 12 4PY 0.00000 0.00000 0.20379 0.00000 0.00000 13 4PZ -0.00064 -0.02696 0.00000 0.00000 0.47016 14 5D 0 -0.00075 -0.00553 0.00000 0.00000 -0.01926 15 5D+1 0.00000 0.00000 0.00000 -0.02489 0.00000 16 5D-1 0.00000 0.00000 -0.02489 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.01404 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 -0.01404 0.00000 19 2 H 1S -0.00004 0.09324 0.17379 0.00000 -0.04269 20 2S -0.00238 0.09011 0.23337 0.00000 -0.02625 21 3S 0.00081 0.01060 0.11761 0.00000 -0.03195 22 4PX 0.00000 0.00000 0.00000 0.01765 0.00000 23 4PY 0.00178 -0.01961 -0.01718 0.00000 0.00671 24 4PZ -0.00063 0.00471 0.00978 0.00000 0.02109 25 3 H 1S -0.00004 0.09324 -0.08689 -0.15050 -0.04269 26 2S -0.00238 0.09011 -0.11668 -0.20210 -0.02625 27 3S 0.00081 0.01060 -0.05881 -0.10185 -0.03195 28 4PX -0.00154 0.01698 -0.01508 -0.00847 -0.00581 29 4PY -0.00089 0.00980 0.00894 -0.01508 -0.00336 30 4PZ -0.00063 0.00471 -0.00489 -0.00847 0.02109 31 4 H 1S -0.00004 0.09324 -0.08689 0.15050 -0.04269 32 2S -0.00238 0.09011 -0.11668 0.20210 -0.02625 33 3S 0.00081 0.01060 -0.05881 0.10185 -0.03195 34 4PX 0.00154 -0.01698 0.01508 -0.00847 0.00581 35 4PY -0.00089 0.00980 0.00894 0.01508 -0.00336 36 4PZ -0.00063 0.00471 -0.00489 0.00847 0.02109 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08351 0.16052 0.16052 0.40336 0.40336 1 1 N 1S -0.05048 0.00000 0.00000 0.00000 0.00000 2 2S -0.07906 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.16114 0.00000 0.08362 0.00000 4 2PY 0.00000 0.00000 -0.16114 0.00000 -0.08362 5 2PZ -0.06765 0.00000 0.00000 0.00000 0.00000 6 3S 0.16713 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.16858 0.00000 0.15027 0.00000 8 3PY 0.00000 0.00000 -0.16858 0.00000 -0.15027 9 3PZ -0.10979 0.00000 0.00000 0.00000 0.00000 10 4S 1.24653 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.70078 0.00000 1.19174 0.00000 12 4PY 0.00000 0.00000 -0.70078 0.00000 -1.19174 13 4PZ -0.22755 0.00000 0.00000 0.00000 0.00000 14 5D 0 -0.00016 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 -0.00471 0.00000 -0.00497 0.00000 16 5D-1 0.00000 0.00000 0.00471 0.00000 0.00497 17 5D+2 0.00000 0.00000 -0.00852 0.00000 -0.01453 18 5D-2 0.00000 0.00852 0.00000 0.01453 0.00000 19 2 H 1S -0.02550 0.00000 0.02787 0.00000 0.11134 20 2S -0.03401 0.00000 -0.04413 0.00000 1.51172 21 3S -0.66664 0.00000 1.78545 0.00000 -0.65844 22 4PX 0.00000 0.00360 0.00000 0.02732 0.00000 23 4PY -0.00335 0.00000 0.02225 0.00000 -0.03779 24 4PZ -0.00171 0.00000 -0.01137 0.00000 0.00526 25 3 H 1S -0.02550 0.02414 -0.01394 0.09642 -0.05567 26 2S -0.03401 -0.03822 0.02206 1.30919 -0.75586 27 3S -0.66664 1.54624 -0.89272 -0.57022 0.32922 28 4PX 0.00290 -0.01579 0.01119 0.03517 -0.00453 29 4PY 0.00168 -0.01119 0.00286 0.00453 -0.02994 30 4PZ -0.00171 -0.00984 0.00568 0.00456 -0.00263 31 4 H 1S -0.02550 -0.02414 -0.01394 -0.09642 -0.05567 32 2S -0.03401 0.03822 0.02206 -1.30919 -0.75586 33 3S -0.66664 -1.54624 -0.89272 0.57022 0.32922 34 4PX -0.00290 -0.01579 -0.01119 0.03517 0.00453 35 4PY 0.00168 0.01119 0.00286 -0.00453 -0.02994 36 4PZ -0.00171 0.00984 0.00568 -0.00456 -0.00263 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.53235 0.66371 0.78113 0.78113 0.95616 1 1 N 1S -0.05320 0.00256 0.00000 0.00000 0.10705 2 2S -0.09173 0.00424 0.00000 0.00000 0.20682 3 2PX 0.00000 0.00000 -0.28029 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.28029 0.00000 5 2PZ -0.03619 -0.26805 0.00000 0.00000 0.02575 6 3S 0.25583 0.07900 0.00000 0.00000 -1.68561 7 3PX 0.00000 0.00000 -0.79036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.79036 0.00000 9 3PZ -0.08121 -0.80794 0.00000 0.00000 -0.19027 10 4S 1.76897 -0.91390 0.00000 0.00000 4.29325 11 4PX 0.00000 0.00000 1.79552 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.79552 0.00000 13 4PZ -0.88937 1.35597 0.00000 0.00000 -0.62804 14 5D 0 0.02413 0.02858 0.00000 0.00000 -0.00867 15 5D+1 0.00000 0.00000 -0.03158 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.03158 0.00000 17 5D+2 0.00000 0.00000 0.00000 -0.04754 0.00000 18 5D-2 0.00000 0.00000 -0.04754 0.00000 0.00000 19 2 H 1S -0.07240 -0.01753 0.00000 0.04933 0.02250 20 2S -1.46408 0.24033 0.00000 -0.08738 -0.92912 21 3S 0.39272 0.17913 0.00000 -1.28769 -0.42980 22 4PX 0.00000 0.00000 -0.03590 0.00000 0.00000 23 4PY 0.01716 -0.08742 0.00000 0.14472 0.22066 24 4PZ -0.03377 -0.00062 0.00000 -0.06982 -0.15971 25 3 H 1S -0.07240 -0.01753 -0.04272 -0.02467 0.02250 26 2S -1.46408 0.24033 0.07567 0.04369 -0.92912 27 3S 0.39272 0.17913 1.11517 0.64384 -0.42980 28 4PX -0.01486 0.07571 0.09957 0.07821 -0.19110 29 4PY -0.00858 0.04371 0.07821 0.00926 -0.11033 30 4PZ -0.03377 -0.00062 0.06047 0.03491 -0.15971 31 4 H 1S -0.07240 -0.01753 0.04272 -0.02467 0.02250 32 2S -1.46408 0.24033 -0.07567 0.04369 -0.92912 33 3S 0.39272 0.17913 -1.11517 0.64384 -0.42980 34 4PX 0.01486 -0.07571 0.09957 -0.07821 0.19110 35 4PY -0.00858 0.04371 -0.07821 0.00926 -0.11033 36 4PZ -0.03377 -0.00062 -0.06047 0.03491 -0.15971 16 17 18 19 20 (E)--V (E)--V (A2)--V (A1)--V (E)--V Eigenvalues -- 1.18432 1.18432 1.59829 1.63281 1.70805 1 1 N 1S 0.00000 0.00000 0.00000 0.03907 0.00000 2 2S 0.00000 0.00000 0.00000 0.08386 0.00000 3 2PX 0.00000 -0.01968 0.00000 0.00000 -0.00298 4 2PY 0.01968 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.07382 0.00000 6 3S 0.00000 0.00000 0.00000 -0.79702 0.00000 7 3PX 0.00000 -0.06137 0.00000 0.00000 -0.05972 8 3PY 0.06137 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.03133 0.00000 10 4S 0.00000 0.00000 0.00000 2.16168 0.00000 11 4PX 0.00000 -0.37107 0.00000 0.00000 1.10409 12 4PY 0.37107 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -1.09181 0.00000 14 5D 0 0.00000 0.00000 0.00000 -0.34600 0.00000 15 5D+1 0.00000 -0.17253 0.00000 0.00000 -0.10816 16 5D-1 0.17253 0.00000 0.00000 0.00000 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0.00165 0.00286 -0.01574 -0.02386 28 4PX 0.00075 0.00042 0.00024 -0.00158 -0.00367 29 4PY -0.00045 -0.00025 0.00042 0.00522 0.00612 30 4PZ 0.00024 0.00014 0.00024 -0.00262 -0.00254 31 4 H 1S 0.00432 0.00244 -0.00423 -0.00917 -0.02151 32 2S 0.00581 0.00328 -0.00568 -0.02151 -0.03683 33 3S 0.00293 0.00165 -0.00286 -0.01574 -0.02386 34 4PX -0.00075 -0.00042 0.00024 0.00158 0.00367 35 4PY -0.00045 -0.00025 -0.00042 0.00522 0.00612 36 4PZ 0.00024 0.00014 -0.00024 -0.00262 -0.00254 21 22 23 24 25 21 3S 0.02993 22 4PX 0.00000 0.00062 23 4PY -0.00488 0.00000 0.00146 24 4PZ 0.00105 0.00000 -0.00024 0.00113 25 3 H 1S -0.01574 -0.00531 -0.00124 -0.00262 0.08144 26 2S -0.02386 -0.00713 0.00011 -0.00254 0.10016 27 3S -0.01157 -0.00360 0.00118 -0.00240 0.04558 28 4PX -0.00282 -0.00030 -0.00023 -0.00038 0.00883 29 4PY 0.00252 -0.00053 -0.00074 0.00013 0.00510 30 4PZ -0.00240 -0.00030 0.00026 0.00084 0.00248 31 4 H 1S -0.01574 0.00531 -0.00124 -0.00262 -0.00917 32 2S -0.02386 0.00713 0.00011 -0.00254 -0.02151 33 3S -0.01157 0.00360 0.00118 -0.00240 -0.01574 34 4PX 0.00282 -0.00030 0.00023 0.00038 -0.00373 35 4PY 0.00252 0.00053 -0.00074 0.00013 -0.00398 36 4PZ -0.00240 0.00030 0.00026 0.00084 -0.00262 26 27 28 29 30 26 2S 0.12655 27 3S 0.05848 0.02993 28 4PX 0.01032 0.00423 0.00125 29 4PY 0.00596 0.00244 0.00036 0.00083 30 4PZ 0.00431 0.00105 0.00021 0.00012 0.00113 31 4 H 1S -0.02151 -0.01574 0.00373 -0.00398 -0.00262 32 2S -0.03683 -0.02386 0.00347 -0.00624 -0.00254 33 3S -0.02386 -0.01157 0.00078 -0.00370 -0.00240 34 4PX -0.00347 -0.00078 -0.00096 0.00015 0.00008 35 4PY -0.00624 -0.00370 -0.00015 -0.00008 -0.00039 36 4PZ -0.00254 -0.00240 -0.00008 -0.00039 0.00084 31 32 33 34 35 31 4 H 1S 0.08144 32 2S 0.10016 0.12655 33 3S 0.04558 0.05848 0.02993 34 4PX -0.00883 -0.01032 -0.00423 0.00125 35 4PY 0.00510 0.00596 0.00244 -0.00036 0.00083 36 4PZ 0.00248 0.00431 0.00105 -0.00021 0.00012 36 36 4PZ 0.00113 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 0.64974 2 2S 0.50198 0.50149 3 2PX 0.00000 0.00000 0.09787 4 2PY 0.00000 0.00000 0.00000 0.09787 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14399 6 3S -0.03558 -0.07176 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08697 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08697 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12238 10 4S -0.01403 -0.02488 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.01891 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01891 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.05265 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00023 -0.00033 0.00000 0.00636 0.00103 20 2S -0.00148 -0.00243 0.00000 0.01250 0.00108 21 3S 0.00007 0.00008 0.00000 0.00208 0.00029 22 4PX 0.00000 0.00000 0.00065 0.00000 0.00000 23 4PY -0.00052 -0.00076 0.00000 0.00161 0.00063 24 4PZ -0.00012 -0.00019 0.00000 0.00051 0.00038 25 3 H 1S -0.00023 -0.00033 0.00477 0.00159 0.00103 26 2S -0.00148 -0.00243 0.00938 0.00313 0.00108 27 3S 0.00007 0.00008 0.00156 0.00052 0.00029 28 4PX -0.00039 -0.00057 0.00052 0.00085 0.00048 29 4PY -0.00013 -0.00019 0.00085 0.00004 0.00016 30 4PZ -0.00012 -0.00019 0.00038 0.00013 0.00038 31 4 H 1S -0.00023 -0.00033 0.00477 0.00159 0.00103 32 2S -0.00148 -0.00243 0.00938 0.00313 0.00108 33 3S 0.00007 0.00008 0.00156 0.00052 0.00029 34 4PX -0.00039 -0.00057 0.00052 0.00085 0.00048 35 4PY -0.00013 -0.00019 0.00085 0.00004 0.00016 36 4PZ -0.00012 -0.00019 0.00038 0.00013 0.00038 6 7 8 9 10 6 3S 0.52169 7 3PX 0.00000 0.20104 8 3PY 0.00000 0.00000 0.20104 9 3PZ 0.00000 0.00000 0.00000 0.27068 10 4S 0.29249 0.00000 0.00000 0.00000 0.30052 11 4PX 0.00000 0.08302 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08302 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.22062 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.01302 0.00000 0.03720 0.00593 0.01131 20 2S 0.03062 0.00000 0.05648 0.00482 0.02672 21 3S -0.00064 0.00000 0.01142 0.00151 -0.00584 22 4PX 0.00000 0.00300 0.00000 0.00000 0.00000 23 4PY 0.00638 0.00000 0.00369 0.00184 0.00245 24 4PZ 0.00193 0.00000 0.00151 0.00249 0.00136 25 3 H 1S 0.01302 0.02790 0.00930 0.00593 0.01131 26 2S 0.03062 0.04236 0.01412 0.00482 0.02672 27 3S -0.00064 0.00856 0.00285 0.00151 -0.00584 28 4PX 0.00478 0.00101 0.00251 0.00138 0.00184 29 4PY 0.00159 0.00251 0.00066 0.00046 0.00061 30 4PZ 0.00193 0.00113 0.00038 0.00249 0.00136 31 4 H 1S 0.01302 0.02790 0.00930 0.00593 0.01131 32 2S 0.03062 0.04236 0.01412 0.00482 0.02672 33 3S -0.00064 0.00856 0.00285 0.00151 -0.00584 34 4PX 0.00478 0.00101 0.00251 0.00138 0.00184 35 4PY 0.00159 0.00251 0.00066 0.00046 0.00061 36 4PZ 0.00193 0.00113 0.00038 0.00249 0.00136 11 12 13 14 15 11 4PX 0.08306 12 4PY 0.00000 0.08306 13 4PZ 0.00000 0.00000 0.44356 14 5D 0 0.00000 0.00000 0.00000 0.00080 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00124 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.02864 0.00732 -0.00006 0.00000 20 2S 0.00000 0.05692 0.00708 0.00000 0.00000 21 3S 0.00000 0.01855 0.00475 -0.00001 0.00000 22 4PX 0.00242 0.00000 0.00000 0.00000 0.00012 23 4PY 0.00000 0.00001 0.00100 0.00000 0.00000 24 4PZ 0.00000 0.00054 0.00553 0.00019 0.00000 25 3 H 1S 0.02148 0.00716 0.00732 -0.00006 0.00137 26 2S 0.04269 0.01423 0.00708 0.00000 0.00095 27 3S 0.01391 0.00464 0.00475 -0.00001 0.00007 28 4PX -0.00029 0.00090 0.00075 0.00000 0.00005 29 4PY 0.00090 0.00092 0.00025 0.00000 0.00011 30 4PZ 0.00040 0.00013 0.00553 0.00019 -0.00007 31 4 H 1S 0.02148 0.00716 0.00732 -0.00006 0.00137 32 2S 0.04269 0.01423 0.00708 0.00000 0.00095 33 3S 0.01391 0.00464 0.00475 -0.00001 0.00007 34 4PX -0.00029 0.00090 0.00075 0.00000 0.00005 35 4PY 0.00090 0.00092 0.00025 0.00000 0.00011 36 4PZ 0.00040 0.00013 0.00553 0.00019 -0.00007 16 17 18 19 20 16 5D-1 0.00124 17 5D+2 0.00000 0.00039 18 5D-2 0.00000 0.00000 0.00039 19 2 H 1S 0.00182 0.00128 0.00000 0.08144 20 2S 0.00127 0.00090 0.00000 0.07075 0.12655 21 3S 0.00009 0.00007 0.00000 0.01703 0.04614 22 4PX 0.00000 0.00000 -0.00017 0.00000 0.00000 23 4PY 0.00018 0.00005 0.00000 0.00000 0.00000 24 4PZ -0.00009 0.00005 0.00000 0.00000 0.00000 25 3 H 1S 0.00046 0.00032 0.00096 -0.00003 -0.00131 26 2S 0.00032 0.00022 0.00067 -0.00131 -0.00785 27 3S 0.00002 0.00002 0.00005 -0.00239 -0.00897 28 4PX 0.00011 -0.00004 0.00004 -0.00003 -0.00030 29 4PY 0.00002 -0.00007 -0.00004 0.00016 0.00087 30 4PZ -0.00002 0.00001 0.00004 0.00000 0.00000 31 4 H 1S 0.00046 0.00032 0.00096 -0.00003 -0.00131 32 2S 0.00032 0.00022 0.00067 -0.00131 -0.00785 33 3S 0.00002 0.00002 0.00005 -0.00239 -0.00897 34 4PX 0.00011 -0.00004 0.00004 -0.00003 -0.00030 35 4PY 0.00002 -0.00007 -0.00004 0.00016 0.00087 36 4PZ -0.00002 0.00001 0.00004 0.00000 0.00000 21 22 23 24 25 21 3S 0.02993 22 4PX 0.00000 0.00062 23 4PY 0.00000 0.00000 0.00146 24 4PZ 0.00000 0.00000 0.00000 0.00113 25 3 H 1S -0.00239 0.00010 0.00004 0.00000 0.08144 26 2S -0.00897 0.00059 -0.00002 0.00000 0.07075 27 3S -0.00710 0.00026 -0.00015 0.00000 0.01703 28 4PX -0.00020 0.00001 0.00002 0.00000 0.00000 29 4PY 0.00031 0.00005 0.00009 0.00000 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 31 4 H 1S -0.00239 0.00010 0.00004 0.00000 -0.00003 32 2S -0.00897 0.00059 -0.00002 0.00000 -0.00131 33 3S -0.00710 0.00026 -0.00015 0.00000 -0.00239 34 4PX -0.00020 0.00001 0.00002 0.00000 0.00014 35 4PY 0.00031 0.00005 0.00009 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 26 27 28 29 30 26 2S 0.12655 27 3S 0.04614 0.02993 28 4PX 0.00000 0.00000 0.00125 29 4PY 0.00000 0.00000 0.00000 0.00083 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00113 31 4 H 1S -0.00131 -0.00239 0.00014 0.00000 0.00000 32 2S -0.00785 -0.00897 0.00057 0.00000 0.00000 33 3S -0.00897 -0.00710 0.00011 0.00000 0.00000 34 4PX 0.00057 0.00011 0.00017 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 31 32 33 34 35 31 4 H 1S 0.08144 32 2S 0.07075 0.12655 33 3S 0.01703 0.04614 0.02993 34 4PX 0.00000 0.00000 0.00000 0.00125 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00083 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4PZ 0.00113 Gross orbital populations: 1 1 1 N 1S 1.09526 2 2S 0.89590 3 2PX 0.23934 4 2PY 0.23934 5 2PZ 0.32927 6 3S 0.86075 7 3PX 0.54097 8 3PY 0.54097 9 3PZ 0.66347 10 4S 0.66208 11 4PX 0.34561 12 4PY 0.34561 13 4PZ 0.79385 14 5D 0 0.00117 15 5D+1 0.00633 16 5D-1 0.00633 17 5D+2 0.00366 18 5D-2 0.00366 19 2 H 1S 0.27533 20 2S 0.40279 21 3S 0.08880 22 4PX 0.00864 23 4PY 0.01799 24 4PZ 0.01526 25 3 H 1S 0.27533 26 2S 0.40279 27 3S 0.08880 28 4PX 0.01566 29 4PY 0.01098 30 4PZ 0.01526 31 4 H 1S 0.27533 32 2S 0.40279 33 3S 0.08880 34 4PX 0.01566 35 4PY 0.01098 36 4PZ 0.01526 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.443038 0.376838 0.376838 0.376838 2 H 0.376838 0.508958 -0.038490 -0.038490 3 H 0.376838 -0.038490 0.508958 -0.038490 4 H 0.376838 -0.038490 -0.038490 0.508958 Mulliken charges: 1 1 N -0.573551 2 H 0.191184 3 H 0.191184 4 H 0.191184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.450078 2 H 0.150026 3 H 0.150026 4 H 0.150026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.3948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7203 Tot= 1.7203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1817 YY= -6.1817 ZZ= -8.9375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9186 YY= 0.9186 ZZ= -1.8372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8367 ZZZ= -1.4177 XYY= 0.0000 XXY= -0.8367 XXZ= -0.8230 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8230 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0475 YYYY= -10.0475 ZZZZ= -10.1507 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3340 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3492 XXZZ= -3.4291 YYZZ= -3.4291 XXYZ= 0.3340 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.193301803257D+01 E-N=-1.561318719181D+02 KE= 5.639323328485D+01 Symmetry A' KE= 5.372645664400D+01 Symmetry A" KE= 2.666776640854D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.348067 22.062135 2 (A1)--O -0.925210 1.820177 3 (E)--O -0.523287 1.333388 4 (E)--O -0.523287 1.333388 5 (A1)--O -0.323351 1.647528 6 (A1)--V 0.083508 0.662563 7 (E)--V 0.160519 0.680657 8 (E)--V 0.160519 0.680657 9 (E)--V 0.403357 1.016384 10 (E)--V 0.403357 1.016384 11 (A1)--V 0.532355 1.480232 12 (A1)--V 0.663712 2.060612 13 (E)--V 0.781131 2.234115 14 (E)--V 0.781131 2.234115 15 (A1)--V 0.956163 2.744286 16 (E)--V 1.184319 1.883614 17 (E)--V 1.184319 1.883614 18 (A2)--V 1.598288 2.185699 19 (A1)--V 1.632815 2.522397 20 (E)--V 1.708046 2.399514 21 (E)--V 1.708046 2.399514 22 (E)--V 1.941671 3.169871 23 (E)--V 1.941671 3.169871 24 (A1)--V 2.185197 3.831408 25 (E)--V 2.452375 3.387502 26 (E)--V 2.452375 3.387502 27 (A1)--V 2.600297 3.819778 28 (E)--V 2.726561 3.855093 29 (E)--V 2.726561 3.855093 30 (A1)--V 2.870474 4.741276 31 (E)--V 3.124132 5.675024 32 (E)--V 3.124132 5.675024 33 (A1)--V 4.009591 8.780491 34 (E)--V 4.805285 9.038571 35 (E)--V 4.805285 9.038571 36 (A1)--V 35.666796 89.010750 Total kinetic energy from orbitals= 5.639323328485D+01 Exact polarizability: 10.193 0.000 10.193 0.000 0.000 7.891 Approx polarizability: 10.585 0.000 10.585 0.000 0.000 7.775 ******************************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: 4116 in NPA, 5326 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99967 -14.16905 2 N 1 S Val( 2S) 1.49061 -0.63548 3 N 1 S Ryd( 3S) 0.00057 0.93586 4 N 1 S Ryd( 4S) 0.00000 35.41770 5 N 1 px Val( 2p) 1.33820 -0.19564 6 N 1 px Ryd( 3p) 0.00142 0.66901 7 N 1 px Ryd( 4p) 0.00000 4.29397 8 N 1 py Val( 2p) 1.33820 -0.19564 9 N 1 py Ryd( 3p) 0.00142 0.66901 10 N 1 py Ryd( 4p) 0.00000 4.29397 11 N 1 pz Val( 2p) 1.84017 -0.27184 12 N 1 pz Ryd( 3p) 0.00472 0.69203 13 N 1 pz Ryd( 4p) 0.00006 3.88262 14 N 1 dxy Ryd( 3d) 0.00033 2.77736 15 N 1 dxz Ryd( 3d) 0.00163 2.64839 16 N 1 dyz Ryd( 3d) 0.00163 2.64839 17 N 1 dx2y2 Ryd( 3d) 0.00033 2.77736 18 N 1 dz2 Ryd( 3d) 0.00130 2.42397 19 H 2 S Val( 1S) 0.65692 0.10156 20 H 2 S Ryd( 2S) 0.00119 0.63889 21 H 2 S Ryd( 3S) 0.00010 1.94025 22 H 2 px Ryd( 2p) 0.00033 1.67804 23 H 2 py Ryd( 2p) 0.00050 2.55259 24 H 2 pz Ryd( 2p) 0.00087 1.77828 25 H 3 S Val( 1S) 0.65692 0.10156 26 H 3 S Ryd( 2S) 0.00119 0.63889 27 H 3 S Ryd( 3S) 0.00010 1.94025 28 H 3 px Ryd( 2p) 0.00046 2.33395 29 H 3 py Ryd( 2p) 0.00037 1.89667 30 H 3 pz Ryd( 2p) 0.00087 1.77828 31 H 4 S Val( 1S) 0.65692 0.10156 32 H 4 S Ryd( 2S) 0.00119 0.63889 33 H 4 S Ryd( 3S) 0.00010 1.94025 34 H 4 px Ryd( 2p) 0.00046 2.33395 35 H 4 py Ryd( 2p) 0.00037 1.89667 36 H 4 pz Ryd( 2p) 0.00087 1.77828 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.02024 1.99967 6.00717 0.01341 8.02024 H 2 0.34008 0.00000 0.65692 0.00300 0.65992 H 3 0.34008 0.00000 0.65692 0.00300 0.65992 H 4 0.34008 0.00000 0.65692 0.00300 0.65992 ======================================================================= * Total * 0.00000 1.99967 7.97792 0.02242 10.00000 Natural Population -------------------------------------------------------- Core 1.99967 ( 99.9833% of 2) Valence 7.97792 ( 99.7240% of 8) Natural Minimal Basis 9.97758 ( 99.7758% of 10) Natural Rydberg Basis 0.02242 ( 0.2242% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.52)3p( 0.01)3d( 0.01) H 2 1S( 0.66) H 3 1S( 0.66) H 4 1S( 0.66) 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 9.99245 0.00755 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99967 ( 99.983% of 2) Valence Lewis 7.99279 ( 99.910% of 8) ================== ============================ Total Lewis 9.99245 ( 99.925% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00755 ( 0.075% of 10) ================== ============================ Total non-Lewis 0.00755 ( 0.075% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 67.11%) 0.8192* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) 0.0000 0.5066 -0.0066 0.0000 0.0000 0.0000 0.0000 0.8155 0.0265 -0.0007 -0.2768 0.0020 -0.0038 0.0000 0.0000 -0.0285 -0.0128 -0.0024 ( 32.89%) 0.5735* H 2 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 0.0000 0.0000 -0.0271 0.0035 2. (1.99909) BD ( 1) N 1 - H 3 ( 67.11%) 0.8192* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) 0.0000 0.5066 -0.0066 0.0000 -0.7062 -0.0230 0.0006 -0.4077 -0.0133 0.0004 -0.2768 0.0020 -0.0038 0.0111 0.0247 0.0142 0.0064 -0.0024 ( 32.89%) 0.5735* H 3 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 0.0000 0.0235 0.0136 0.0035 3. (1.99909) BD ( 1) N 1 - H 4 ( 67.11%) 0.8192* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) 0.0000 0.5066 -0.0066 0.0000 0.7062 0.0230 -0.0006 -0.4077 -0.0133 0.0004 -0.2768 0.0020 -0.0038 -0.0111 -0.0247 0.0142 0.0064 -0.0024 ( 32.89%) 0.5735* H 4 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0000 0.0000 -0.0235 0.0136 0.0035 4. (1.99967) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 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 0.0000 5. (1.99552) LP ( 1) N 1 s( 22.95%)p 3.35( 76.99%)d 0.00( 0.06%) 0.0001 0.4788 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8761 -0.0485 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0252 6. (0.00000) RY*( 1) N 1 s( 99.97%)p 0.00( 0.03%)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%) 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(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.04%)p99.99( 99.96%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 18. (0.00000) RY*(13) N 1 s( 0.02%)p 1.63( 0.04%)d99.99( 99.93%) 19. (0.00170) RY*( 1) H 2 s( 61.79%)p 0.62( 38.21%) 0.0044 0.7854 -0.0304 0.0000 0.0809 -0.6129 20. (0.00039) RY*( 2) H 2 s( 41.58%)p 1.41( 58.42%) -0.0057 0.6096 0.2099 0.0000 -0.1127 0.7560 21. (0.00033) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00009) RY*( 4) H 2 s( 90.65%)p 0.10( 9.35%) 23. (0.00000) RY*( 5) H 2 s( 6.06%)p15.50( 93.94%) 24. (0.00170) RY*( 1) H 3 s( 61.79%)p 0.62( 38.21%) 0.0044 0.7854 -0.0304 -0.0700 -0.0404 -0.6129 25. (0.00039) RY*( 2) H 3 s( 41.58%)p 1.41( 58.42%) -0.0057 0.6096 0.2099 0.0976 0.0564 0.7560 26. (0.00033) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 0.0000 27. (0.00009) RY*( 4) H 3 s( 90.65%)p 0.10( 9.35%) 28. (0.00000) RY*( 5) H 3 s( 6.06%)p15.50( 93.94%) 29. (0.00170) RY*( 1) H 4 s( 61.79%)p 0.62( 38.21%) 0.0044 0.7854 -0.0304 0.0700 -0.0404 -0.6129 30. (0.00039) RY*( 2) H 4 s( 41.58%)p 1.41( 58.42%) -0.0057 0.6096 0.2099 -0.0976 0.0564 0.7560 31. (0.00033) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00009) RY*( 4) H 4 s( 90.65%)p 0.10( 9.35%) 33. (0.00000) RY*( 5) H 4 s( 6.06%)p15.50( 93.94%) 34. (0.00000) BD*( 1) N 1 - H 2 ( 32.89%) 0.5735* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) ( 67.11%) -0.8192* H 2 s( 99.93%)p 0.00( 0.07%) 35. (0.00000) BD*( 1) N 1 - H 3 ( 32.89%) 0.5735* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) ( 67.11%) -0.8192* H 3 s( 99.93%)p 0.00( 0.07%) 36. (0.00000) BD*( 1) N 1 - H 4 ( 32.89%) 0.5735* N 1 s( 25.67%)p 2.89( 74.23%)d 0.00( 0.10%) ( 67.11%) -0.8192* H 4 s( 99.93%)p 0.00( 0.07%) 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 2 111.8 90.0 108.3 90.0 3.5 -- -- -- 2. BD ( 1) N 1 - H 3 111.8 210.0 108.3 210.0 3.5 -- -- -- 3. BD ( 1) N 1 - H 4 111.8 330.0 108.3 330.0 3.5 -- -- -- 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 4. CR ( 1) N 1 / 22. RY*( 4) H 2 0.90 15.94 0.107 4. CR ( 1) N 1 / 27. RY*( 4) H 3 0.90 15.94 0.107 4. CR ( 1) N 1 / 32. RY*( 4) H 4 0.90 15.94 0.107 5. LP ( 1) N 1 / 19. RY*( 1) H 2 1.83 1.49 0.047 5. LP ( 1) N 1 / 24. RY*( 1) H 3 1.83 1.49 0.047 5. LP ( 1) N 1 / 29. RY*( 1) H 4 1.83 1.49 0.047 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 -0.69135 2. BD ( 1) N 1 - H 3 1.99909 -0.69135 3. BD ( 1) N 1 - H 4 1.99909 -0.69135 4. CR ( 1) N 1 1.99967 -14.16899 22(v),27(v),32(v) 5. LP ( 1) N 1 1.99552 -0.39069 19(v),24(v),29(v) 6. RY*( 1) N 1 0.00000 0.93726 7. RY*( 2) N 1 0.00000 35.41770 8. RY*( 3) N 1 0.00000 0.66437 9. RY*( 4) N 1 0.00000 4.29390 10. RY*( 5) N 1 0.00000 0.66437 11. RY*( 6) N 1 0.00000 4.29390 12. RY*( 7) N 1 0.00000 0.69469 13. RY*( 8) N 1 0.00000 3.88298 14. RY*( 9) N 1 0.00000 2.77546 15. RY*( 10) N 1 0.00000 2.64705 16. RY*( 11) N 1 0.00000 2.64672 17. RY*( 12) N 1 0.00000 2.77579 18. RY*( 13) N 1 0.00000 2.42464 19. RY*( 1) H 2 0.00170 1.09726 20. RY*( 2) H 2 0.00039 1.56596 21. RY*( 3) H 2 0.00033 1.67804 22. RY*( 4) H 2 0.00009 1.76769 23. RY*( 5) H 2 0.00000 2.47551 24. RY*( 1) H 3 0.00170 1.09726 25. RY*( 2) H 3 0.00039 1.56596 26. RY*( 3) H 3 0.00033 1.67804 27. RY*( 4) H 3 0.00009 1.76769 28. RY*( 5) H 3 0.00000 2.47551 29. RY*( 1) H 4 0.00170 1.09726 30. RY*( 2) H 4 0.00039 1.56596 31. RY*( 3) H 4 0.00033 1.67804 32. RY*( 4) H 4 0.00009 1.76769 33. RY*( 5) H 4 0.00000 2.47551 34. BD*( 1) N 1 - H 2 0.00000 0.49744 35. BD*( 1) N 1 - H 3 0.00000 0.49744 36. BD*( 1) N 1 - H 4 0.00000 0.49744 ------------------------------- Total Lewis 9.99245 ( 99.9245%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00755 ( 0.0755%) ------------------------------- 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 --- -0.0028 -0.0019 -0.0011 67.6863 71.9562 71.9565 Low frequencies --- 1053.9677 1682.6088 1682.6089 Diagonal vibrational polarizability: 0.2039144 0.2039153 4.5175641 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 -- 1053.9677 1682.6088 1682.6088 Red. masses -- 1.1815 1.0665 1.0665 Frc consts -- 0.7733 1.7790 1.7790 IR Inten -- 186.4681 21.3876 21.3877 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 -0.54 0.76 0.00 0.00 0.00 0.14 0.25 3 1 0.18 0.10 -0.54 0.09 -0.39 0.22 0.39 -0.54 -0.12 4 1 -0.18 0.10 -0.54 0.09 0.39 -0.22 -0.39 -0.54 -0.12 4 5 6 A1 E E Frequencies -- 3498.1057 3618.7943 3618.7944 Red. masses -- 1.0261 1.0900 1.0900 Frc consts -- 7.3976 8.4101 8.4101 IR Inten -- 0.1001 0.3010 0.3011 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 -0.17 0.00 -0.76 0.30 0.02 0.00 0.00 3 1 -0.48 -0.28 -0.17 -0.34 -0.17 -0.15 -0.56 -0.34 -0.26 4 1 0.48 -0.28 -0.17 0.34 -0.17 -0.15 -0.56 0.34 0.26 ------------------- - 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 -- 6.04585 6.04585 9.56599 X 0.78342 0.62149 0.00000 Y -0.62149 0.78342 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.32617 14.32617 9.05435 Rotational constants (GHZ): 298.50920 298.50920 188.66224 Zero-point vibrational energy 90646.3 (Joules/Mol) 21.66499 (Kcal/Mol) Vibrational temperatures: 1516.42 2420.90 2420.90 5032.99 5206.63 (Kelvin) 5206.63 Zero-point correction= 0.034525 (Hartree/Particle) Thermal correction to Energy= 0.037392 Thermal correction to Enthalpy= 0.038337 Thermal correction to Gibbs Free Energy= 0.016497 Sum of electronic and zero-point Energies= -56.510333 Sum of electronic and thermal Energies= -56.507466 Sum of electronic and thermal Enthalpies= -56.506521 Sum of electronic and thermal Free Energies= -56.528361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.464 6.361 45.966 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.439 Vibrational 21.687 0.400 0.086 Q Log10(Q) Ln(Q) Total Bot 0.258295D-07 -7.587883 -17.471747 Total V=0 0.196175D+09 8.292644 19.094519 Vib (Bot) 0.132564D-15 -15.877576 -36.559469 Vib (V=0) 0.100682D+01 0.002952 0.006797 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.705582D+02 1.848547 4.256438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000487008 2 1 0.000000000 -0.000310568 -0.000162336 3 1 -0.000268960 0.000155284 -0.000162336 4 1 0.000268960 0.000155284 -0.000162336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487008 RMS 0.000224647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000348665 RMS 0.000229959 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 0.45755 R2 -0.00119 0.45755 R3 -0.00119 -0.00119 0.45755 A1 0.00786 0.00786 -0.00791 0.05417 A2 0.01926 -0.00261 0.02179 -0.04239 0.13255 A3 -0.00261 0.01926 0.02179 -0.04239 -0.02191 D1 -0.01693 -0.01693 -0.01161 -0.02196 -0.00386 A3 D1 A3 0.13255 D1 -0.00386 0.02888 ITU= 0 Eigenvalues --- 0.04162 0.14624 0.15290 0.45873 0.46030 Eigenvalues --- 0.46101 Angle between quadratic step and forces= 53.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064373 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 2.21D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91619 -0.00035 0.00000 -0.00089 -0.00089 1.91529 R2 1.91619 -0.00035 0.00000 -0.00089 -0.00089 1.91529 R3 1.91619 -0.00035 0.00000 -0.00089 -0.00089 1.91529 A1 1.86766 0.00001 0.00000 0.00097 0.00097 1.86863 A2 1.86766 0.00004 0.00000 0.00097 0.00097 1.86863 A3 1.86766 0.00004 0.00000 0.00097 0.00097 1.86863 D1 -1.99707 -0.00005 0.00000 -0.00204 -0.00204 -1.99911 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000230 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-5.585487D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.014 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.014 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.014 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 107.0092 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.0092 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.0092 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -114.4235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-008|Freq|RCAM-B3LYP|6-311G(d,p)|H3N1|DV 818|07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCA M-B3LYP/6-311G(d,p) Freq||nh3 optimisation||0,1|N,0.,0.,-0.0881035289| H,0.0000000006,0.9412671692,0.2890132456|H,0.81516128,-0.4706335852,0. 2890132456|H,-0.8151612806,-0.4706335841,0.2890132456||Version=EM64W-G 09RevD.01|State=1-A1|HF=-56.5448579|RMSD=1.760e-010|RMSF=2.246e-004|Ze roPoint=0.0345254|Thermal=0.0373924|Dipole=0.,0.,0.6768131|DipoleDeriv =-0.3520418,0.,0.,0.,-0.3520408,-0.0000015,0.,-0.0000015,-0.64615,0.17 60102,0.,0.,0.,0.0586835,-0.0887958,0.,-0.1596368,0.215383,0.0880155,0 .0508042,-0.0769003,0.0508038,0.1466786,0.0443983,-0.1382498,0.0798188 ,0.2153832,0.0880155,-0.0508042,0.0769003,-0.0508038,0.1466786,0.04439 83,0.1382498,0.0798188,0.2153832|Polar=10.1925711,0.,10.1925748,0.,-0. 0000104,7.8912752|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.65276804,0.,0.6 5276790,0.,0.00000007,0.21745397,-0.06164109,0.,0.,0.05966102,0.,-0.37 353749,-0.11937179,0.,0.40784603,0.,-0.17416897,-0.07248466,0.,0.13949 991,0.07079899,-0.29556343,0.13505507,-0.10337900,0.00099006,-0.002345 88,-0.00161290,0.32079978,0.13505514,-0.13961520,0.05968588,0.03377282 ,-0.01715429,0.01733451,-0.15076853,0.14670727,-0.15083477,0.08708447, -0.07248466,0.01420568,-0.01006407,0.00084283,0.12081047,-0.06974996,0 .07079899,-0.29556343,-0.13505507,0.10337900,0.00099006,0.00234588,0.0 0161290,-0.02622647,-0.01805935,0.01581858,0.32079978,-0.13505514,-0.1 3961520,0.05968588,-0.03377282,-0.01715429,0.01733451,0.01805935,0.010 06223,-0.00727044,0.15076853,0.14670727,0.15083477,0.08708447,-0.07248 466,-0.01420568,-0.01006407,0.00084283,-0.01581858,-0.00727044,0.00084 283,-0.12081047,-0.06974996,0.07079899||0.,0.,-0.00048701,0.,0.0003105 7,0.00016234,0.00026896,-0.00015528,0.00016234,-0.00026896,-0.00015528 ,0.00016234|||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 11:02:49 2019.