Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9800. 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 08-Mar-2019 ****************************************** %chk=H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_nh4_optuf_po p.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------- nh4 opt ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.03781 0. -0.03716 H 0.73397 -1.09301 -0.14053 H -0.478 0.07423 1.15382 H 0.80971 1.0262 -0.23981 H -0.91445 -0.00743 -0.92211 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 ! ! R4 R(1,5) 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(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037805 0.000000 -0.037157 2 1 0 0.733969 -1.093010 -0.140525 3 1 0 -0.478002 0.074233 1.153823 4 1 0 0.809708 1.026205 -0.239812 5 1 0 -0.914454 -0.007428 -0.922113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 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 5 H 1.300000 2.122891 2.122891 2.122891 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.750555 0.750555 0.750555 3 1 0 -0.750555 -0.750555 0.750555 4 1 0 -0.750555 0.750555 -0.750555 5 1 0 0.750555 -0.750555 -0.750555 --------------------------------------------------------------------- Rotational constants (GHZ): 111.2696230 111.2696230 111.2696230 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.8932946691 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 4.84D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.7686345237 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.73295 -1.10844 -0.71051 -0.71051 -0.71051 Alpha virt. eigenvalues -- -0.29587 -0.21363 -0.21363 -0.21363 0.41460 Alpha virt. eigenvalues -- 0.44301 0.44301 0.44301 0.47589 0.47589 Alpha virt. eigenvalues -- 0.47589 0.87251 1.11594 1.11594 1.47339 Alpha virt. eigenvalues -- 1.47339 1.47339 1.70628 1.70628 1.70628 Alpha virt. eigenvalues -- 2.07963 2.07963 2.07963 2.18390 2.18390 Alpha virt. eigenvalues -- 2.29437 2.82102 2.82102 2.82102 3.47973 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.73295 -1.10844 -0.71051 -0.71051 -0.71051 1 1 N 1S 0.99294 -0.20979 0.00000 0.00000 0.00000 2 2S 0.03374 0.45800 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.49601 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.49601 5 2PZ 0.00000 0.00000 0.00000 0.49601 0.00000 6 3S 0.00336 0.50542 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.30820 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.30820 9 3PZ 0.00000 0.00000 0.00000 0.30820 0.00000 10 4XX -0.00795 -0.00442 0.00000 0.00000 0.00000 11 4YY -0.00795 -0.00442 0.00000 0.00000 0.00000 12 4ZZ -0.00795 -0.00442 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01811 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01811 15 4YZ 0.00000 0.00000 0.01811 0.00000 0.00000 16 2 H 1S 0.00019 0.08702 0.15197 0.15197 0.15197 17 2S -0.00024 0.01207 0.10423 0.10423 0.10423 18 3PX -0.00011 -0.00760 -0.00148 -0.00835 -0.00835 19 3PY -0.00011 -0.00760 -0.00835 -0.00835 -0.00148 20 3PZ -0.00011 -0.00760 -0.00835 -0.00148 -0.00835 21 3 H 1S 0.00019 0.08702 -0.15197 0.15197 -0.15197 22 2S -0.00024 0.01207 -0.10423 0.10423 -0.10423 23 3PX 0.00011 0.00760 -0.00148 0.00835 -0.00835 24 3PY 0.00011 0.00760 -0.00835 0.00835 -0.00148 25 3PZ -0.00011 -0.00760 0.00835 -0.00148 0.00835 26 4 H 1S 0.00019 0.08702 -0.15197 -0.15197 0.15197 27 2S -0.00024 0.01207 -0.10423 -0.10423 0.10423 28 3PX 0.00011 0.00760 -0.00148 -0.00835 0.00835 29 3PY -0.00011 -0.00760 0.00835 0.00835 -0.00148 30 3PZ 0.00011 0.00760 -0.00835 -0.00148 0.00835 31 5 H 1S 0.00019 0.08702 0.15197 -0.15197 -0.15197 32 2S -0.00024 0.01207 0.10423 -0.10423 -0.10423 33 3PX -0.00011 -0.00760 -0.00148 0.00835 0.00835 34 3PY 0.00011 0.00760 0.00835 -0.00835 -0.00148 35 3PZ 0.00011 0.00760 0.00835 -0.00148 -0.00835 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- -0.29587 -0.21363 -0.21363 -0.21363 0.41460 1 1 N 1S -0.13789 0.00000 0.00000 0.00000 0.02377 2 2S 0.30435 0.00000 0.00000 0.00000 -0.55887 3 2PX 0.00000 0.47780 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47780 0.00000 5 2PZ 0.00000 0.00000 0.47780 0.00000 0.00000 6 3S 1.05759 0.00000 0.00000 0.00000 1.38487 7 3PX 0.00000 0.65192 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.65192 0.00000 9 3PZ 0.00000 0.00000 0.65192 0.00000 0.00000 10 4XX -0.02161 0.00000 0.00000 0.00000 -0.05140 11 4YY -0.02161 0.00000 0.00000 0.00000 -0.05140 12 4ZZ -0.02161 0.00000 0.00000 0.00000 -0.05140 13 4XY 0.00000 0.00000 -0.02944 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02944 0.00000 15 4YZ 0.00000 -0.02944 0.00000 0.00000 0.00000 16 2 H 1S -0.15820 -0.15766 -0.15766 -0.15766 0.56092 17 2S -0.50755 -0.57073 -0.57073 -0.57073 -0.65607 18 3PX -0.00505 0.00208 -0.00854 -0.00854 0.01683 19 3PY -0.00505 -0.00854 -0.00854 0.00208 0.01683 20 3PZ -0.00505 -0.00854 0.00208 -0.00854 0.01683 21 3 H 1S -0.15820 0.15766 -0.15766 0.15766 0.56092 22 2S -0.50755 0.57073 -0.57073 0.57073 -0.65607 23 3PX 0.00505 0.00208 0.00854 -0.00854 -0.01683 24 3PY 0.00505 -0.00854 0.00854 0.00208 -0.01683 25 3PZ -0.00505 0.00854 0.00208 0.00854 0.01683 26 4 H 1S -0.15820 0.15766 0.15766 -0.15766 0.56092 27 2S -0.50755 0.57073 0.57073 -0.57073 -0.65607 28 3PX 0.00505 0.00208 -0.00854 0.00854 -0.01683 29 3PY -0.00505 0.00854 0.00854 0.00208 0.01683 30 3PZ 0.00505 -0.00854 0.00208 0.00854 -0.01683 31 5 H 1S -0.15820 -0.15766 0.15766 0.15766 0.56092 32 2S -0.50755 -0.57073 0.57073 0.57073 -0.65607 33 3PX -0.00505 0.00208 0.00854 0.00854 0.01683 34 3PY 0.00505 0.00854 -0.00854 0.00208 -0.01683 35 3PZ 0.00505 0.00854 0.00208 -0.00854 -0.01683 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.44301 0.44301 0.44301 0.47589 0.47589 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.56394 0.00000 0.00000 -0.77300 0.00000 4 2PY 0.00000 0.00000 -0.56394 0.00000 0.00000 5 2PZ 0.00000 -0.56394 0.00000 0.00000 -0.77300 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.92899 0.00000 0.00000 1.28945 0.00000 8 3PY 0.00000 0.00000 0.92899 0.00000 0.00000 9 3PZ 0.00000 0.92899 0.00000 0.00000 1.28945 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.20245 0.00000 0.00000 0.09848 14 4XZ 0.00000 0.00000 -0.20245 0.00000 0.00000 15 4YZ -0.20245 0.00000 0.00000 0.09848 0.00000 16 2 H 1S -0.44075 -0.44075 -0.44075 0.37315 0.37315 17 2S 0.20591 0.20591 0.20591 -0.84013 -0.84013 18 3PX 0.07733 0.00368 0.00368 0.01963 0.01470 19 3PY 0.00368 0.00368 0.07733 0.01470 0.01470 20 3PZ 0.00368 0.07733 0.00368 0.01470 0.01963 21 3 H 1S 0.44075 -0.44075 0.44075 -0.37315 0.37315 22 2S -0.20591 0.20591 -0.20591 0.84013 -0.84013 23 3PX 0.07733 -0.00368 0.00368 0.01963 -0.01470 24 3PY 0.00368 -0.00368 0.07733 0.01470 -0.01470 25 3PZ -0.00368 0.07733 -0.00368 -0.01470 0.01963 26 4 H 1S 0.44075 0.44075 -0.44075 -0.37315 -0.37315 27 2S -0.20591 -0.20591 0.20591 0.84013 0.84013 28 3PX 0.07733 0.00368 -0.00368 0.01963 0.01470 29 3PY -0.00368 -0.00368 0.07733 -0.01470 -0.01470 30 3PZ 0.00368 0.07733 -0.00368 0.01470 0.01963 31 5 H 1S -0.44075 0.44075 0.44075 0.37315 -0.37315 32 2S 0.20591 -0.20591 -0.20591 -0.84013 0.84013 33 3PX 0.07733 -0.00368 -0.00368 0.01963 -0.01470 34 3PY -0.00368 0.00368 0.07733 -0.01470 0.01470 35 3PZ -0.00368 0.07733 0.00368 -0.01470 0.01963 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.47589 0.87251 1.11594 1.11594 1.47339 1 1 N 1S 0.00000 -0.06508 0.00000 0.00000 0.00000 2 2S 0.00000 -1.60631 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.77300 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.27284 6 3S 0.00000 3.33588 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.28945 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.33727 10 4XX 0.00000 -0.28955 0.73451 -0.16046 0.00000 11 4YY 0.00000 -0.28955 -0.22829 0.71633 0.00000 12 4ZZ 0.00000 -0.28955 -0.50622 -0.55588 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.67933 14 4XZ 0.09848 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.37315 -0.32180 0.00000 0.00000 -0.31174 17 2S -0.84013 -0.40058 0.00000 0.00000 0.15182 18 3PX 0.01470 0.00031 0.19929 -0.04354 -0.09153 19 3PY 0.01963 0.00031 -0.06194 0.19435 -0.09153 20 3PZ 0.01470 0.00031 -0.13735 -0.15082 -0.21614 21 3 H 1S -0.37315 -0.32180 0.00000 0.00000 -0.31174 22 2S 0.84013 -0.40058 0.00000 0.00000 0.15182 23 3PX 0.01470 -0.00031 -0.19929 0.04354 0.09153 24 3PY 0.01963 -0.00031 0.06194 -0.19435 0.09153 25 3PZ -0.01470 0.00031 -0.13735 -0.15082 -0.21614 26 4 H 1S 0.37315 -0.32180 0.00000 0.00000 0.31174 27 2S -0.84013 -0.40058 0.00000 0.00000 -0.15182 28 3PX -0.01470 -0.00031 -0.19929 0.04354 -0.09153 29 3PY 0.01963 0.00031 -0.06194 0.19435 0.09153 30 3PZ -0.01470 -0.00031 0.13735 0.15082 -0.21614 31 5 H 1S -0.37315 -0.32180 0.00000 0.00000 0.31174 32 2S 0.84013 -0.40058 0.00000 0.00000 -0.15182 33 3PX -0.01470 0.00031 0.19929 -0.04354 0.09153 34 3PY 0.01963 -0.00031 0.06194 -0.19435 -0.09153 35 3PZ 0.01470 -0.00031 0.13735 0.15082 -0.21614 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.47339 1.47339 1.70628 1.70628 1.70628 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.27284 0.00000 0.00000 0.00000 4 2PY -0.27284 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.33727 0.00000 0.00000 0.00000 8 3PY 0.33727 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.67933 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.67933 0.00000 0.00000 0.00000 16 2 H 1S -0.31174 -0.31174 0.00000 0.00000 0.00000 17 2S 0.15182 0.15182 0.00000 0.00000 0.00000 18 3PX -0.09153 -0.21614 0.00000 0.35380 0.35380 19 3PY -0.21614 -0.09153 0.35380 0.00000 -0.35380 20 3PZ -0.09153 -0.09153 -0.35380 -0.35380 0.00000 21 3 H 1S 0.31174 0.31174 0.00000 0.00000 0.00000 22 2S -0.15182 -0.15182 0.00000 0.00000 0.00000 23 3PX -0.09153 -0.21614 0.00000 0.35380 -0.35380 24 3PY -0.21614 -0.09153 0.35380 0.00000 0.35380 25 3PZ 0.09153 0.09153 0.35380 0.35380 0.00000 26 4 H 1S -0.31174 0.31174 0.00000 0.00000 0.00000 27 2S 0.15182 -0.15182 0.00000 0.00000 0.00000 28 3PX 0.09153 -0.21614 0.00000 -0.35380 0.35380 29 3PY -0.21614 0.09153 -0.35380 0.00000 0.35380 30 3PZ 0.09153 -0.09153 -0.35380 0.35380 0.00000 31 5 H 1S 0.31174 -0.31174 0.00000 0.00000 0.00000 32 2S -0.15182 0.15182 0.00000 0.00000 0.00000 33 3PX 0.09153 -0.21614 0.00000 -0.35380 -0.35380 34 3PY -0.21614 0.09153 -0.35380 0.00000 -0.35380 35 3PZ -0.09153 0.09153 0.35380 -0.35380 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.07963 2.07963 2.07963 2.18390 2.18390 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.15553 0.00000 0.00000 4 2PY 0.00000 -0.15553 0.00000 0.00000 0.00000 5 2PZ -0.15553 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.63490 0.00000 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0.02606 0.02606 0.02606 -0.00011 22 2S 0.00692 0.02057 0.02057 0.02057 -0.00003 23 3PX 0.00080 -0.00004 0.00059 0.00059 0.00000 24 3PY 0.00080 0.00059 -0.00004 0.00059 -0.00001 25 3PZ 0.00080 0.00059 0.00059 -0.00004 -0.00001 26 4 H 1S 0.02437 0.02606 0.02606 0.02606 -0.00011 27 2S 0.00692 0.02057 0.02057 0.02057 -0.00003 28 3PX 0.00080 -0.00004 0.00059 0.00059 0.00000 29 3PY 0.00080 0.00059 -0.00004 0.00059 -0.00001 30 3PZ 0.00080 0.00059 0.00059 -0.00004 -0.00001 31 5 H 1S 0.02437 0.02606 0.02606 0.02606 -0.00011 32 2S 0.00692 0.02057 0.02057 0.02057 -0.00003 33 3PX 0.00080 -0.00004 0.00059 0.00059 0.00000 34 3PY 0.00080 0.00059 -0.00004 0.00059 -0.00001 35 3PZ 0.00080 0.00059 0.00059 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00017 12 4ZZ 0.00006 0.00017 13 4XY 0.00000 0.00000 0.00066 14 4XZ 0.00000 0.00000 0.00000 0.00066 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 2 H 1S -0.00011 -0.00011 0.00075 0.00075 0.00075 17 2S -0.00003 -0.00003 0.00020 0.00020 0.00020 18 3PX -0.00001 -0.00001 0.00002 0.00002 0.00001 19 3PY 0.00000 -0.00001 0.00002 0.00001 0.00002 20 3PZ -0.00001 0.00000 0.00001 0.00002 0.00002 21 3 H 1S -0.00011 -0.00011 0.00075 0.00075 0.00075 22 2S -0.00003 -0.00003 0.00020 0.00020 0.00020 23 3PX -0.00001 -0.00001 0.00002 0.00002 0.00001 24 3PY 0.00000 -0.00001 0.00002 0.00001 0.00002 25 3PZ -0.00001 0.00000 0.00001 0.00002 0.00002 26 4 H 1S -0.00011 -0.00011 0.00075 0.00075 0.00075 27 2S -0.00003 -0.00003 0.00020 0.00020 0.00020 28 3PX -0.00001 -0.00001 0.00002 0.00002 0.00001 29 3PY 0.00000 -0.00001 0.00002 0.00001 0.00002 30 3PZ -0.00001 0.00000 0.00001 0.00002 0.00002 31 5 H 1S -0.00011 -0.00011 0.00075 0.00075 0.00075 32 2S -0.00003 -0.00003 0.00020 0.00020 0.00020 33 3PX -0.00001 -0.00001 0.00002 0.00002 0.00001 34 3PY 0.00000 -0.00001 0.00002 0.00001 0.00002 35 3PZ -0.00001 0.00000 0.00001 0.00002 0.00002 16 17 18 19 20 16 2 H 1S 0.15371 17 2S 0.06394 0.06547 18 3PX 0.00000 0.00000 0.00040 19 3PY 0.00000 0.00000 0.00000 0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 21 3 H 1S -0.00012 -0.00236 0.00000 0.00000 0.00000 22 2S -0.00236 -0.00585 -0.00001 -0.00001 0.00000 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00012 -0.00236 0.00000 0.00000 0.00000 27 2S -0.00236 -0.00585 -0.00001 0.00000 -0.00001 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 5 H 1S -0.00012 -0.00236 0.00000 0.00000 0.00000 32 2S -0.00236 -0.00585 0.00000 -0.00001 -0.00001 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.15371 22 2S 0.06394 0.06547 23 3PX 0.00000 0.00000 0.00040 24 3PY 0.00000 0.00000 0.00000 0.00040 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 26 4 H 1S -0.00012 -0.00236 0.00000 0.00000 0.00000 27 2S -0.00236 -0.00585 0.00000 -0.00001 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 5 H 1S -0.00012 -0.00236 0.00000 0.00000 0.00000 32 2S -0.00236 -0.00585 -0.00001 0.00000 -0.00001 33 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.15371 27 2S 0.06394 0.06547 28 3PX 0.00000 0.00000 0.00040 29 3PY 0.00000 0.00000 0.00000 0.00040 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 31 5 H 1S -0.00012 -0.00236 0.00000 0.00000 0.00000 32 2S -0.00236 -0.00585 -0.00001 -0.00001 0.00000 33 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.15371 32 2S 0.06394 0.06547 33 3PX 0.00000 0.00000 0.00040 34 3PY 0.00000 0.00000 0.00000 0.00040 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00040 Gross orbital populations: 1 1 1 N 1S 1.99202 2 2S 0.80119 3 2PX 0.75831 4 2PY 0.75831 5 2PZ 0.75831 6 3S 0.96048 7 3PX 0.53979 8 3PY 0.53979 9 3PZ 0.53979 10 4XX -0.00701 11 4YY -0.00701 12 4ZZ -0.00701 13 4XY 0.00466 14 4XZ 0.00466 15 4YZ 0.00466 16 2 H 1S 0.36676 17 2S 0.20946 18 3PX 0.00452 19 3PY 0.00452 20 3PZ 0.00452 21 3 H 1S 0.36676 22 2S 0.20946 23 3PX 0.00452 24 3PY 0.00452 25 3PZ 0.00452 26 4 H 1S 0.36676 27 2S 0.20946 28 3PX 0.00452 29 3PY 0.00452 30 3PZ 0.00452 31 5 H 1S 0.36676 32 2S 0.20946 33 3PX 0.00452 34 3PY 0.00452 35 3PZ 0.00452 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.546381 0.273637 0.273637 0.273637 0.273637 2 H 0.273637 0.348260 -0.010710 -0.010710 -0.010710 3 H 0.273637 -0.010710 0.348260 -0.010710 -0.010710 4 H 0.273637 -0.010710 -0.010710 0.348260 -0.010710 5 H 0.273637 -0.010710 -0.010710 -0.010710 0.348260 Mulliken charges: 1 1 N -0.640928 2 H 0.410232 3 H 0.410232 4 H 0.410232 5 H 0.410232 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 32.0507 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5466 YY= -3.5466 ZZ= -3.5466 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 3.9105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3905 YYYY= -10.3905 ZZZZ= -10.3905 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.2549 XXZZ= -1.2549 YYZZ= -1.2549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.289329466907D+01 E-N=-1.540559917927D+02 KE= 5.521103311048D+01 Symmetry A KE= 4.771954114070D+01 Symmetry B1 KE= 2.497163989927D+00 Symmetry B2 KE= 2.497163989927D+00 Symmetry B3 KE= 2.497163989927D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.732952 21.972207 2 (A1)--O -1.108435 1.887564 3 (T2)--O -0.710512 1.248582 4 (T2)--O -0.710512 1.248582 5 (T2)--O -0.710512 1.248582 6 (A1)--V -0.295871 1.249105 7 (T2)--V -0.213632 1.317550 8 (T2)--V -0.213632 1.317550 9 (T2)--V -0.213632 1.317550 10 (A1)--V 0.414600 1.913751 11 (T2)--V 0.443013 1.912658 12 (T2)--V 0.443013 1.912658 13 (T2)--V 0.443013 1.912658 14 (T2)--V 0.475887 2.414805 15 (T2)--V 0.475887 2.414805 16 (T2)--V 0.475887 2.414805 17 (A1)--V 0.872514 2.186488 18 (E)--V 1.115939 2.388312 19 (E)--V 1.115939 2.388312 20 (T2)--V 1.473394 2.937551 21 (T2)--V 1.473394 2.937551 22 (T2)--V 1.473394 2.937551 23 (T1)--V 1.706280 2.762356 24 (T1)--V 1.706280 2.762356 25 (T1)--V 1.706280 2.762356 26 (T2)--V 2.079629 3.183778 27 (T2)--V 2.079629 3.183778 28 (T2)--V 2.079629 3.183778 29 (E)--V 2.183903 3.424542 30 (E)--V 2.183903 3.424542 31 (A1)--V 2.294370 4.151198 32 (T2)--V 2.821021 4.228456 33 (T2)--V 2.821021 4.228456 34 (T2)--V 2.821021 4.228456 35 (A1)--V 3.479727 9.010544 Total kinetic energy from orbitals= 5.521103311048D+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: nh4 opt Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99986 -14.63953 2 N 1 S Val( 2S) 1.65776 -1.03034 3 N 1 S Ryd( 3S) 0.00000 1.21241 4 N 1 S Ryd( 4S) 0.00000 2.99802 5 N 1 px Val( 2p) 1.51606 -0.56972 6 N 1 px Ryd( 3p) 0.00000 0.49590 7 N 1 py Val( 2p) 1.51606 -0.56972 8 N 1 py Ryd( 3p) 0.00000 0.49590 9 N 1 pz Val( 2p) 1.51606 -0.56972 10 N 1 pz Ryd( 3p) 0.00000 0.49590 11 N 1 dxy Ryd( 3d) 0.00087 1.92406 12 N 1 dxz Ryd( 3d) 0.00087 1.92406 13 N 1 dyz Ryd( 3d) 0.00087 1.92406 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.48768 15 N 1 dz2 Ryd( 3d) 0.00000 1.48768 16 H 2 S Val( 1S) 0.44680 -0.29800 17 H 2 S Ryd( 2S) 0.00004 0.42973 18 H 2 px Ryd( 2p) 0.00035 2.01294 19 H 2 py Ryd( 2p) 0.00035 2.01294 20 H 2 pz Ryd( 2p) 0.00035 2.01294 21 H 3 S Val( 1S) 0.44680 -0.29800 22 H 3 S Ryd( 2S) 0.00004 0.42973 23 H 3 px Ryd( 2p) 0.00035 2.01294 24 H 3 py Ryd( 2p) 0.00035 2.01294 25 H 3 pz Ryd( 2p) 0.00035 2.01294 26 H 4 S Val( 1S) 0.44680 -0.29800 27 H 4 S Ryd( 2S) 0.00004 0.42973 28 H 4 px Ryd( 2p) 0.00035 2.01294 29 H 4 py Ryd( 2p) 0.00035 2.01294 30 H 4 pz Ryd( 2p) 0.00035 2.01294 31 H 5 S Val( 1S) 0.44680 -0.29800 32 H 5 S Ryd( 2S) 0.00004 0.42973 33 H 5 px Ryd( 2p) 0.00035 2.01294 34 H 5 py Ryd( 2p) 0.00035 2.01294 35 H 5 pz Ryd( 2p) 0.00035 2.01294 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.20842 1.99986 6.20594 0.00262 8.20842 H 2 0.55210 0.00000 0.44680 0.00110 0.44790 H 3 0.55210 0.00000 0.44680 0.00110 0.44790 H 4 0.55210 0.00000 0.44680 0.00110 0.44790 H 5 0.55210 0.00000 0.44680 0.00110 0.44790 ======================================================================= * Total * 1.00000 1.99986 7.99313 0.00701 10.00000 Natural Population -------------------------------------------------------- Core 1.99986 ( 99.9928% of 2) Valence 7.99313 ( 99.9142% of 8) Natural Minimal Basis 9.99299 ( 99.9299% of 10) Natural Rydberg Basis 0.00701 ( 0.0701% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.66)2p( 4.55) H 2 1S( 0.45) H 3 1S( 0.45) H 4 1S( 0.45) H 5 1S( 0.45) 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 9.98795 0.01205 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99986 ( 99.993% of 2) Valence Lewis 7.98809 ( 99.851% of 8) ================== ============================ Total Lewis 9.98795 ( 99.879% of 10) ----------------------------------------------------- Valence non-Lewis 0.01140 ( 0.114% of 10) Rydberg non-Lewis 0.00065 ( 0.006% of 10) ================== ============================ Total non-Lewis 0.01205 ( 0.121% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99702) BD ( 1) N 1 - H 2 ( 77.69%) 0.8814* N 1 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0120 0.0120 0.0120 0.0000 0.0000 ( 22.31%) 0.4723* H 2 s( 99.79%)p 0.00( 0.21%) 0.9989 0.0006 -0.0265 -0.0265 -0.0265 2. (1.99702) BD ( 1) N 1 - H 3 ( 77.69%) 0.8814* N 1 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0120 -0.0120 -0.0120 0.0000 0.0000 ( 22.31%) 0.4723* H 3 s( 99.79%)p 0.00( 0.21%) 0.9989 0.0006 0.0265 0.0265 -0.0265 3. (1.99702) BD ( 1) N 1 - H 4 ( 77.69%) 0.8814* N 1 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0120 0.0120 -0.0120 0.0000 0.0000 ( 22.31%) 0.4723* H 4 s( 99.79%)p 0.00( 0.21%) 0.9989 0.0006 0.0265 -0.0265 0.0265 4. (1.99702) BD ( 1) N 1 - H 5 ( 77.69%) 0.8814* N 1 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0120 -0.0120 0.0120 0.0000 0.0000 ( 22.31%) 0.4723* H 5 s( 99.79%)p 0.00( 0.21%) 0.9989 0.0006 -0.0265 0.0265 0.0265 5. (1.99986) 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 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) N 1 s(100.00%) 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%) 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%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00006) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 17. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00004) RY*( 3) H 2 s( 96.87%)p 0.03( 3.13%) 19. (0.00000) RY*( 4) H 2 s( 3.34%)p28.94( 96.66%) 20. (0.00006) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 21. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00004) RY*( 3) H 3 s( 96.87%)p 0.03( 3.13%) 23. (0.00000) RY*( 4) H 3 s( 3.34%)p28.94( 96.66%) 24. (0.00006) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00004) RY*( 3) H 4 s( 96.87%)p 0.03( 3.13%) 27. (0.00000) RY*( 4) H 4 s( 3.34%)p28.94( 96.66%) 28. (0.00006) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 29. (0.00006) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 30. (0.00004) RY*( 3) H 5 s( 96.87%)p 0.03( 3.13%) 31. (0.00000) RY*( 4) H 5 s( 3.34%)p28.94( 96.66%) 32. (0.00285) BD*( 1) N 1 - H 2 ( 22.31%) 0.4723* N 1 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0120 -0.0120 -0.0120 0.0000 0.0000 ( 77.69%) -0.8814* H 2 s( 99.79%)p 0.00( 0.21%) -0.9989 -0.0006 0.0265 0.0265 0.0265 33. (0.00285) BD*( 1) N 1 - H 3 ( 22.31%) 0.4723* N 1 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0120 0.0120 0.0120 0.0000 0.0000 ( 77.69%) -0.8814* H 3 s( 99.79%)p 0.00( 0.21%) -0.9989 -0.0006 -0.0265 -0.0265 0.0265 34. (0.00285) BD*( 1) N 1 - H 4 ( 22.31%) 0.4723* N 1 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0120 -0.0120 0.0120 0.0000 0.0000 ( 77.69%) -0.8814* H 4 s( 99.79%)p 0.00( 0.21%) -0.9989 -0.0006 -0.0265 0.0265 -0.0265 35. (0.00285) BD*( 1) N 1 - H 5 ( 22.31%) 0.4723* N 1 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.04%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0120 0.0120 -0.0120 0.0000 0.0000 ( 77.69%) -0.8814* H 5 s( 99.79%)p 0.00( 0.21%) -0.9989 -0.0006 0.0265 -0.0265 -0.0265 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 ======================================================================================== None exceeding thresholds 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 / 33. BD*( 1) N 1 - H 3 0.67 0.69 0.019 1. BD ( 1) N 1 - H 2 / 34. BD*( 1) N 1 - H 4 0.67 0.69 0.019 1. BD ( 1) N 1 - H 2 / 35. BD*( 1) N 1 - H 5 0.67 0.69 0.019 2. BD ( 1) N 1 - H 3 / 32. BD*( 1) N 1 - H 2 0.67 0.69 0.019 2. BD ( 1) N 1 - H 3 / 34. BD*( 1) N 1 - H 4 0.67 0.69 0.019 2. BD ( 1) N 1 - H 3 / 35. BD*( 1) N 1 - H 5 0.67 0.69 0.019 3. BD ( 1) N 1 - H 4 / 32. BD*( 1) N 1 - H 2 0.67 0.69 0.019 3. BD ( 1) N 1 - H 4 / 33. BD*( 1) N 1 - H 3 0.67 0.69 0.019 3. BD ( 1) N 1 - H 4 / 35. BD*( 1) N 1 - H 5 0.67 0.69 0.019 4. BD ( 1) N 1 - H 5 / 32. BD*( 1) N 1 - H 2 0.67 0.69 0.019 4. BD ( 1) N 1 - H 5 / 33. BD*( 1) N 1 - H 3 0.67 0.69 0.019 4. BD ( 1) N 1 - H 5 / 34. BD*( 1) N 1 - H 4 0.67 0.69 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99702 -0.83169 33(g),34(g),35(g) 2. BD ( 1) N 1 - H 3 1.99702 -0.83169 32(g),34(g),35(g) 3. BD ( 1) N 1 - H 4 1.99702 -0.83169 32(g),33(g),35(g) 4. BD ( 1) N 1 - H 5 1.99702 -0.83169 32(g),33(g),34(g) 5. CR ( 1) N 1 1.99986 -14.63950 6. RY*( 1) N 1 0.00000 1.21241 7. RY*( 2) N 1 0.00000 2.99802 8. RY*( 3) N 1 0.00000 0.49590 9. RY*( 4) N 1 0.00000 0.49590 10. RY*( 5) N 1 0.00000 0.49590 11. RY*( 6) N 1 0.00000 1.92140 12. RY*( 7) N 1 0.00000 1.92140 13. RY*( 8) N 1 0.00000 1.92140 14. RY*( 9) N 1 0.00000 1.48768 15. RY*( 10) N 1 0.00000 1.48768 16. RY*( 1) H 2 0.00006 1.85251 17. RY*( 2) H 2 0.00006 1.85251 18. RY*( 3) H 2 0.00004 0.48800 19. RY*( 4) H 2 0.00000 2.26816 20. RY*( 1) H 3 0.00006 1.85251 21. RY*( 2) H 3 0.00006 1.85251 22. RY*( 3) H 3 0.00004 0.48800 23. RY*( 4) H 3 0.00000 2.26816 24. RY*( 1) H 4 0.00006 1.85251 25. RY*( 2) H 4 0.00006 1.85251 26. RY*( 3) H 4 0.00004 0.48800 27. RY*( 4) H 4 0.00000 2.26816 28. RY*( 1) H 5 0.00006 1.85251 29. RY*( 2) H 5 0.00006 1.85251 30. RY*( 3) H 5 0.00004 0.48800 31. RY*( 4) H 5 0.00000 2.26816 32. BD*( 1) N 1 - H 2 0.00285 -0.14181 33. BD*( 1) N 1 - H 3 0.00285 -0.14181 34. BD*( 1) N 1 - H 4 0.00285 -0.14181 35. BD*( 1) N 1 - H 5 0.00285 -0.14181 ------------------------------- Total Lewis 9.98795 ( 99.8795%) Valence non-Lewis 0.01140 ( 0.1140%) Rydberg non-Lewis 0.00065 ( 0.0065%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 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 0.000000000 2 1 -0.054523878 0.085605073 0.008095862 3 1 0.040398288 -0.005813952 -0.093278085 4 1 -0.060455815 -0.080372865 0.015872047 5 1 0.074581405 0.000581743 0.069310176 ------------------------------------------------------------------- Cartesian Forces: Max 0.093278085 RMS 0.052577878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101816624 RMS 0.054423275 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 R4 0.00000 0.00000 0.00000 0.18600 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.18600 0.18600 0.18600 0.18600 RFO step: Lambda=-1.30864881D-01 EMin= 5.08230769D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10182 0.00000 -0.15000 -0.15000 2.30664 R2 2.45664 -0.10182 0.00000 -0.15000 -0.15000 2.30664 R3 2.45664 -0.10182 0.00000 -0.15000 -0.15000 2.30664 R4 2.45664 -0.10182 0.00000 -0.15000 -0.15000 2.30664 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.101817 0.000450 NO RMS Force 0.054423 0.000300 NO Maximum Displacement 0.137421 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-5.271997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037805 0.000000 -0.037157 2 1 0 0.691462 -1.026272 -0.134214 3 1 0 -0.446508 0.069700 1.081103 4 1 0 0.762577 0.963546 -0.227438 5 1 0 -0.856310 -0.006974 -0.868078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.220623 0.000000 3 H 1.220623 1.993270 0.000000 4 H 1.220623 1.993270 1.993270 0.000000 5 H 1.220623 1.993270 1.993270 1.993270 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.704727 0.704727 0.704727 3 1 0 -0.704727 -0.704727 0.704727 4 1 0 -0.704727 0.704727 -0.704727 5 1 0 0.704727 -0.704727 -0.704727 --------------------------------------------------------------------- Rotational constants (GHZ): 126.2117897 126.2117897 126.2117897 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.7317397108 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 4.30D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_nh4_optuf_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) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.8265070454 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0252 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 0.000000000 2 1 -0.047975412 0.075323672 0.007123527 3 1 0.035546344 -0.005115680 -0.082075133 4 1 -0.053194907 -0.070719865 0.013965771 5 1 0.065623975 0.000511874 0.060985836 ------------------------------------------------------------------- Cartesian Forces: Max 0.082075133 RMS 0.046263132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089588170 RMS 0.047886891 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.79D-02 DEPred=-5.27D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15988 R2 -0.02612 0.15988 R3 -0.02612 -0.02612 0.15988 R4 -0.02612 -0.02612 -0.02612 0.15988 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10690450 RMS(Int)= 0.05345225 Iteration 2 RMS(Cart)= 0.05345225 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30664 -0.08959 -0.30000 0.00000 -0.30000 2.00664 R2 2.30664 -0.08959 -0.30000 0.00000 -0.30000 2.00664 R3 2.30664 -0.08959 -0.30000 0.00000 -0.30000 2.00664 R4 2.30664 -0.08959 -0.30000 0.00000 -0.30000 2.00664 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.089588 0.000450 NO RMS Force 0.047887 0.000300 NO Maximum Displacement 0.274841 0.001800 NO RMS Displacement 0.160357 0.001200 NO Predicted change in Energy=-9.283166D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037805 0.000000 -0.037157 2 1 0 0.606448 -0.892796 -0.121591 3 1 0 -0.383518 0.060635 0.935663 4 1 0 0.668313 0.838228 -0.202690 5 1 0 -0.740022 -0.006067 -0.760010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.061870 0.000000 3 H 1.061870 1.734027 0.000000 4 H 1.061870 1.734027 1.734027 0.000000 5 H 1.061870 1.734027 1.734027 1.734027 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.613071 0.613071 0.613071 3 1 0 -0.613071 -0.613071 0.613071 4 1 0 -0.613071 0.613071 -0.613071 5 1 0 0.613071 -0.613071 -0.613071 --------------------------------------------------------------------- Rotational constants (GHZ): 166.7709525 166.7709525 166.7709525 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 15.7846808268 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 3.19D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_nh4_optuf_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) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.9024282629 A.U. after 9 cycles NFock= 9 Conv=0.64D-09 -V/T= 2.0141 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 0.000000000 2 1 -0.013600801 0.021353902 0.002019486 3 1 0.010077219 -0.001450271 -0.023267910 4 1 -0.015080503 -0.020048745 0.003959230 5 1 0.018604085 0.000145114 0.017289194 ------------------------------------------------------------------- Cartesian Forces: Max 0.023267910 RMS 0.013115378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025397820 RMS 0.013575706 Search for a local minimum. Step number 3 out of a maximum of 24 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 R4 A1 R1 0.19299 R2 0.00699 0.19299 R3 0.00699 0.00699 0.19299 R4 0.00699 0.00699 0.00699 0.19299 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.18600 0.18600 0.18600 0.21397 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 0.22604. Iteration 1 RMS(Cart)= 0.03624662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00664 -0.02540 -0.06781 0.00000 -0.06781 1.93883 R2 2.00664 -0.02540 -0.06781 0.00000 -0.06781 1.93883 R3 2.00664 -0.02540 -0.06781 0.00000 -0.06781 1.93883 R4 2.00664 -0.02540 -0.06781 0.00000 -0.06781 1.93883 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.025398 0.000450 NO RMS Force 0.013576 0.000300 NO Maximum Displacement 0.062124 0.001800 NO RMS Displacement 0.036247 0.001200 NO Predicted change in Energy=-4.921225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037805 0.000000 -0.037157 2 1 0 0.587231 -0.862626 -0.118737 3 1 0 -0.369281 0.058586 0.902788 4 1 0 0.647006 0.809901 -0.197096 5 1 0 -0.713737 -0.005862 -0.735582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.025986 0.000000 3 H 1.025986 1.675428 0.000000 4 H 1.025986 1.675428 1.675428 0.000000 5 H 1.025986 1.675428 1.675428 1.675428 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.592353 0.592353 0.592353 3 1 0 -0.592353 -0.592353 0.592353 4 1 0 -0.592353 0.592353 -0.592353 5 1 0 0.592353 -0.592353 -0.592353 --------------------------------------------------------------------- Rotational constants (GHZ): 178.6406797 178.6406797 178.6406797 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3367544420 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 2.95D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_nh4_optuf_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) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.9058590138 A.U. after 8 cycles NFock= 8 Conv=0.76D-09 -V/T= 2.0104 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 0.000000000 2 1 0.000591012 -0.000927917 -0.000087755 3 1 -0.000437898 0.000063020 0.001011089 4 1 0.000655312 0.000871203 -0.000172045 5 1 -0.000808426 -0.000006306 -0.000751289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011089 RMS 0.000569919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103643 RMS 0.000589922 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.43D-03 DEPred=-4.92D-03 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0687D-01 Trust test= 6.97D-01 RLast= 1.36D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.23720 R2 0.05120 0.23720 R3 0.05120 0.05120 0.23720 R4 0.05120 0.05120 0.05120 0.23720 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.18600 0.18600 0.18600 0.39081 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.03748. Iteration 1 RMS(Cart)= 0.00135853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.51D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93883 0.00110 0.00254 0.00000 0.00254 1.94137 R2 1.93883 0.00110 0.00254 0.00000 0.00254 1.94137 R3 1.93883 0.00110 0.00254 0.00000 0.00254 1.94137 R4 1.93883 0.00110 0.00254 0.00000 0.00254 1.94137 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.002328 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-6.170980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037805 0.000000 -0.037157 2 1 0 0.587952 -0.863756 -0.118844 3 1 0 -0.369814 0.058663 0.904020 4 1 0 0.647805 0.810963 -0.197306 5 1 0 -0.714722 -0.005870 -0.736497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027331 0.000000 3 H 1.027331 1.677625 0.000000 4 H 1.027331 1.677625 1.677625 0.000000 5 H 1.027331 1.677625 1.677625 1.677625 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.593130 0.593130 0.593130 3 1 0 -0.593130 -0.593130 0.593130 4 1 0 -0.593130 0.593130 -0.593130 5 1 0 0.593130 -0.593130 -0.593130 --------------------------------------------------------------------- Rotational constants (GHZ): 178.1732444 178.1732444 178.1732444 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3153668831 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 2.96D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_nh4_optuf_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) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.9058646078 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0105 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 0.000000000 2 1 -0.000000856 0.000001345 0.000000127 3 1 0.000000634 -0.000000091 -0.000001465 4 1 -0.000000950 -0.000001262 0.000000249 5 1 0.000001171 0.000000009 0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001465 RMS 0.000000826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001599 RMS 0.000000855 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -5.59D-06 DEPred=-6.17D-06 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-03 DXNew= 8.4853D-01 1.5250D-02 Trust test= 9.06D-01 RLast= 5.08D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24822 R2 0.06222 0.24822 R3 0.06222 0.06222 0.24822 R4 0.06222 0.06222 0.06222 0.24822 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 1 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.18600 0.18600 0.18600 0.43486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99855 0.00145 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.71D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 R2 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 R3 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 R4 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.176087D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0273 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0273 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0273 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0273 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037805 0.000000 -0.037157 2 1 0 0.587952 -0.863756 -0.118844 3 1 0 -0.369814 0.058663 0.904020 4 1 0 0.647805 0.810963 -0.197306 5 1 0 -0.714722 -0.005870 -0.736497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027331 0.000000 3 H 1.027331 1.677625 0.000000 4 H 1.027331 1.677625 1.677625 0.000000 5 H 1.027331 1.677625 1.677625 1.677625 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.593130 0.593130 0.593130 3 1 0 -0.593130 -0.593130 0.593130 4 1 0 -0.593130 0.593130 -0.593130 5 1 0 0.593130 -0.593130 -0.593130 --------------------------------------------------------------------- Rotational constants (GHZ): 178.1732444 178.1732444 178.1732444 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.71522 -1.24825 -0.82484 -0.82484 -0.82484 Alpha virt. eigenvalues -- -0.20995 -0.12834 -0.12834 -0.12834 0.33250 Alpha virt. eigenvalues -- 0.33250 0.33250 0.54071 0.54071 0.54071 Alpha virt. eigenvalues -- 0.57753 0.98680 0.98680 0.99722 1.73224 Alpha virt. eigenvalues -- 1.73224 1.73224 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 2.37953 2.37953 2.37953 2.69520 2.69520 Alpha virt. eigenvalues -- 2.81650 3.03385 3.03385 3.03385 3.76524 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.71522 -1.24825 -0.82484 -0.82484 -0.82484 1 1 N 1S 0.99259 -0.20855 0.00000 0.00000 0.00000 2 2S 0.03483 0.44229 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.52259 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.52259 5 2PZ 0.00000 0.00000 0.00000 0.52259 0.00000 6 3S 0.00470 0.44124 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.27780 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.27780 9 3PZ 0.00000 0.00000 0.00000 0.27780 0.00000 10 4XX -0.00847 -0.00918 0.00000 0.00000 0.00000 11 4YY -0.00847 -0.00918 0.00000 0.00000 0.00000 12 4ZZ -0.00847 -0.00918 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01826 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01826 15 4YZ 0.00000 0.00000 0.01826 0.00000 0.00000 16 2 H 1S 0.00032 0.12407 0.16615 0.16615 0.16615 17 2S -0.00050 -0.00166 0.06283 0.06283 0.06283 18 3PX -0.00002 -0.01102 0.00263 -0.00873 -0.00873 19 3PY -0.00002 -0.01102 -0.00873 -0.00873 0.00263 20 3PZ -0.00002 -0.01102 -0.00873 0.00263 -0.00873 21 3 H 1S 0.00032 0.12407 -0.16615 0.16615 -0.16615 22 2S -0.00050 -0.00166 -0.06283 0.06283 -0.06283 23 3PX 0.00002 0.01102 0.00263 0.00873 -0.00873 24 3PY 0.00002 0.01102 -0.00873 0.00873 0.00263 25 3PZ -0.00002 -0.01102 0.00873 0.00263 0.00873 26 4 H 1S 0.00032 0.12407 -0.16615 -0.16615 0.16615 27 2S -0.00050 -0.00166 -0.06283 -0.06283 0.06283 28 3PX 0.00002 0.01102 0.00263 -0.00873 0.00873 29 3PY -0.00002 -0.01102 0.00873 0.00873 0.00263 30 3PZ 0.00002 0.01102 -0.00873 0.00263 0.00873 31 5 H 1S 0.00032 0.12407 0.16615 -0.16615 -0.16615 32 2S -0.00050 -0.00166 0.06283 -0.06283 -0.06283 33 3PX -0.00002 -0.01102 0.00263 0.00873 0.00873 34 3PY 0.00002 0.01102 0.00873 -0.00873 0.00263 35 3PZ 0.00002 0.01102 0.00873 0.00263 -0.00873 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.20995 -0.12834 -0.12834 -0.12834 0.33250 1 1 N 1S -0.14011 0.00000 0.00000 0.00000 0.00000 2 2S 0.27458 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.42943 0.00000 0.00000 -0.44103 4 2PY 0.00000 0.00000 0.00000 0.42943 0.00000 5 2PZ 0.00000 0.00000 0.42943 0.00000 0.00000 6 3S 1.74878 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.90690 0.00000 0.00000 1.15813 8 3PY 0.00000 0.00000 0.00000 0.90690 0.00000 9 3PZ 0.00000 0.00000 0.90690 0.00000 0.00000 10 4XX -0.03135 0.00000 0.00000 0.00000 0.00000 11 4YY -0.03135 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.03135 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.03815 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.03815 0.00000 15 4YZ 0.00000 -0.03815 0.00000 0.00000 -0.16336 16 2 H 1S -0.07781 -0.12291 -0.12291 -0.12291 -0.43136 17 2S -0.69380 -0.90010 -0.90010 -0.90010 0.04960 18 3PX -0.00766 0.00227 -0.00917 -0.00917 0.04130 19 3PY -0.00766 -0.00917 -0.00917 0.00227 -0.00915 20 3PZ -0.00766 -0.00917 0.00227 -0.00917 -0.00915 21 3 H 1S -0.07781 0.12291 -0.12291 0.12291 0.43136 22 2S -0.69380 0.90010 -0.90010 0.90010 -0.04960 23 3PX 0.00766 0.00227 0.00917 -0.00917 0.04130 24 3PY 0.00766 -0.00917 0.00917 0.00227 -0.00915 25 3PZ -0.00766 0.00917 0.00227 0.00917 0.00915 26 4 H 1S -0.07781 0.12291 0.12291 -0.12291 0.43136 27 2S -0.69380 0.90010 0.90010 -0.90010 -0.04960 28 3PX 0.00766 0.00227 -0.00917 0.00917 0.04130 29 3PY -0.00766 0.00917 0.00917 0.00227 0.00915 30 3PZ 0.00766 -0.00917 0.00227 0.00917 -0.00915 31 5 H 1S -0.07781 -0.12291 0.12291 0.12291 -0.43136 32 2S -0.69380 -0.90010 0.90010 0.90010 0.04960 33 3PX 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0.00009 -0.00005 0.00009 30 3PZ 0.00361 0.00029 -0.00049 -0.00009 -0.00023 31 5 H 1S -0.02442 -0.02129 0.00394 -0.00361 -0.00361 32 2S -0.02129 -0.00789 0.00256 -0.00029 -0.00029 33 3PX 0.00394 0.00256 -0.00005 0.00009 0.00009 34 3PY 0.00361 0.00029 -0.00009 -0.00023 -0.00049 35 3PZ 0.00361 0.00029 -0.00009 -0.00049 -0.00023 21 22 23 24 25 21 3 H 1S 0.19642 22 2S 0.06222 0.02369 23 3PX 0.00766 0.00183 0.00056 24 3PY 0.00766 0.00183 0.00030 0.00056 25 3PZ -0.00766 -0.00183 -0.00030 -0.00030 0.00056 26 4 H 1S -0.02442 -0.02129 -0.00394 0.00361 -0.00361 27 2S -0.02129 -0.00789 -0.00256 0.00029 -0.00029 28 3PX -0.00394 -0.00256 -0.00005 0.00009 -0.00009 29 3PY -0.00361 -0.00029 -0.00009 -0.00023 0.00049 30 3PZ 0.00361 0.00029 0.00009 0.00049 -0.00023 31 5 H 1S -0.02442 -0.02129 0.00361 -0.00394 -0.00361 32 2S -0.02129 -0.00789 0.00029 -0.00256 -0.00029 33 3PX -0.00361 -0.00029 -0.00023 -0.00009 0.00049 34 3PY -0.00394 -0.00256 0.00009 -0.00005 -0.00009 35 3PZ 0.00361 0.00029 0.00049 0.00009 -0.00023 26 27 28 29 30 26 4 H 1S 0.19642 27 2S 0.06222 0.02369 28 3PX 0.00766 0.00183 0.00056 29 3PY -0.00766 -0.00183 -0.00030 0.00056 30 3PZ 0.00766 0.00183 0.00030 -0.00030 0.00056 31 5 H 1S -0.02442 -0.02129 0.00361 -0.00361 -0.00394 32 2S -0.02129 -0.00789 0.00029 -0.00029 -0.00256 33 3PX -0.00361 -0.00029 -0.00023 0.00049 -0.00009 34 3PY 0.00361 0.00029 0.00049 -0.00023 0.00009 35 3PZ -0.00394 -0.00256 0.00009 -0.00009 -0.00005 31 32 33 34 35 31 5 H 1S 0.19642 32 2S 0.06222 0.02369 33 3PX -0.00766 -0.00183 0.00056 34 3PY 0.00766 0.00183 -0.00030 0.00056 35 3PZ 0.00766 0.00183 -0.00030 0.00030 0.00056 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05746 2 2S -0.02563 0.39367 3 2PX 0.00000 0.00000 0.54621 4 2PY 0.00000 0.00000 0.00000 0.54621 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54621 6 3S -0.03003 0.30294 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15078 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15078 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15078 10 4XX -0.00065 -0.00554 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.00554 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00554 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00167 0.02766 0.03192 0.03192 0.03192 17 2S -0.00002 -0.00063 0.00739 0.00739 0.00739 18 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 19 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 20 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 21 3 H 1S -0.00167 0.02766 0.03192 0.03192 0.03192 22 2S -0.00002 -0.00063 0.00739 0.00739 0.00739 23 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 24 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 25 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 26 4 H 1S -0.00167 0.02766 0.03192 0.03192 0.03192 27 2S -0.00002 -0.00063 0.00739 0.00739 0.00739 28 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 29 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 30 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 31 5 H 1S -0.00167 0.02766 0.03192 0.03192 0.03192 32 2S -0.00002 -0.00063 0.00739 0.00739 0.00739 33 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 34 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 35 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 6 7 8 9 10 6 3S 0.38942 7 3PX 0.00000 0.15435 8 3PY 0.00000 0.00000 0.15435 9 3PZ 0.00000 0.00000 0.00000 0.15435 10 4XX -0.00548 0.00000 0.00000 0.00000 0.00031 11 4YY -0.00548 0.00000 0.00000 0.00000 0.00010 12 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04391 0.02943 0.02943 0.02943 -0.00060 17 2S -0.00102 0.01087 0.01087 0.01087 0.00002 18 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 19 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 20 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 21 3 H 1S 0.04391 0.02943 0.02943 0.02943 -0.00060 22 2S -0.00102 0.01087 0.01087 0.01087 0.00002 23 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 24 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 25 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 26 4 H 1S 0.04391 0.02943 0.02943 0.02943 -0.00060 27 2S -0.00102 0.01087 0.01087 0.01087 0.00002 28 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 29 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 30 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 31 5 H 1S 0.04391 0.02943 0.02943 0.02943 -0.00060 32 2S -0.00102 0.01087 0.01087 0.01087 0.00002 33 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 34 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 35 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 11 12 13 14 15 11 4YY 0.00031 12 4ZZ 0.00010 0.00031 13 4XY 0.00000 0.00000 0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 17 2S 0.00002 0.00002 0.00010 0.00010 0.00010 18 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 20 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 22 2S 0.00002 0.00002 0.00010 0.00010 0.00010 23 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 25 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 27 2S 0.00002 0.00002 0.00010 0.00010 0.00010 28 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 30 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 32 2S 0.00002 0.00002 0.00010 0.00010 0.00010 33 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 34 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 35 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.19642 17 2S 0.04096 0.02369 18 3PX 0.00000 0.00000 0.00056 19 3PY 0.00000 0.00000 0.00000 0.00056 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 21 3 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 22 2S -0.00375 -0.00351 0.00002 0.00002 0.00000 23 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 24 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 27 2S -0.00375 -0.00351 0.00002 0.00000 0.00002 28 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 31 5 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 32 2S -0.00375 -0.00351 0.00000 0.00002 0.00002 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 35 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.19642 22 2S 0.04096 0.02369 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00056 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 26 4 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 27 2S -0.00375 -0.00351 0.00000 0.00002 0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 30 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 31 5 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 32 2S -0.00375 -0.00351 0.00002 0.00000 0.00002 33 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19642 27 2S 0.04096 0.02369 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00056 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 31 5 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 32 2S -0.00375 -0.00351 0.00002 0.00002 0.00000 33 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 34 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19642 32 2S 0.04096 0.02369 33 3PX 0.00000 0.00000 0.00056 34 3PY 0.00000 0.00000 0.00000 0.00056 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 Gross orbital populations: 1 1 1 N 1S 1.99152 2 2S 0.78367 3 2PX 0.86658 4 2PY 0.86658 5 2PZ 0.86658 6 3S 0.83175 7 3PX 0.47123 8 3PY 0.47123 9 3PZ 0.47123 10 4XX -0.01382 11 4YY -0.01382 12 4ZZ -0.01382 13 4XY 0.00618 14 4XZ 0.00618 15 4YZ 0.00618 16 2 H 1S 0.48060 17 2S 0.09646 18 3PX 0.00786 19 3PY 0.00786 20 3PZ 0.00786 21 3 H 1S 0.48060 22 2S 0.09646 23 3PX 0.00786 24 3PY 0.00786 25 3PZ 0.00786 26 4 H 1S 0.48060 27 2S 0.09646 28 3PX 0.00786 29 3PY 0.00786 30 3PZ 0.00786 31 5 H 1S 0.48060 32 2S 0.09646 33 3PX 0.00786 34 3PY 0.00786 35 3PZ 0.00786 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.274966 0.330619 0.330619 0.330619 0.330619 2 H 0.330619 0.303703 -0.011227 -0.011227 -0.011227 3 H 0.330619 -0.011227 0.303703 -0.011227 -0.011227 4 H 0.330619 -0.011227 -0.011227 0.303703 -0.011227 5 H 0.330619 -0.011227 -0.011227 -0.011227 0.303703 Mulliken charges: 1 1 N -0.597441 2 H 0.399360 3 H 0.399360 4 H 0.399360 5 H 0.399360 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.7613 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3425 YY= -4.3425 ZZ= -4.3425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.8289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4489 YYYY= -7.4489 ZZZZ= -7.4489 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6287 XXZZ= -1.6287 YYZZ= -1.6287 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631536688307D+01 E-N=-1.611596331788D+02 KE= 5.631360207487D+01 Symmetry A KE= 4.771238986744D+01 Symmetry B1 KE= 2.867070735808D+00 Symmetry B2 KE= 2.867070735808D+00 Symmetry B3 KE= 2.867070735808D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.715218 21.954798 2 (A1)--O -1.248252 1.901397 3 (T2)--O -0.824843 1.433535 4 (T2)--O -0.824843 1.433535 5 (T2)--O -0.824843 1.433535 6 (A1)--V -0.209953 1.114302 7 (T2)--V -0.128343 1.127176 8 (T2)--V -0.128343 1.127176 9 (T2)--V -0.128343 1.127176 10 (T2)--V 0.332497 1.700090 11 (T2)--V 0.332497 1.700090 12 (T2)--V 0.332497 1.700090 13 (T2)--V 0.540706 2.684437 14 (T2)--V 0.540706 2.684437 15 (T2)--V 0.540706 2.684437 16 (A1)--V 0.577532 2.650445 17 (E)--V 0.986801 2.367417 18 (E)--V 0.986801 2.367417 19 (A1)--V 0.997221 2.177257 20 (T1)--V 1.732239 2.887161 21 (T1)--V 1.732239 2.887161 22 (T1)--V 1.732239 2.887161 23 (T2)--V 1.852299 3.378232 24 (T2)--V 1.852299 3.378232 25 (T2)--V 1.852299 3.378232 26 (T2)--V 2.379526 3.606348 27 (T2)--V 2.379526 3.606348 28 (T2)--V 2.379526 3.606348 29 (E)--V 2.695205 4.061521 30 (E)--V 2.695205 4.061521 31 (A1)--V 2.816501 5.724200 32 (T2)--V 3.033847 5.270757 33 (T2)--V 3.033847 5.270757 34 (T2)--V 3.033847 5.270757 35 (A1)--V 3.765245 8.943331 Total kinetic energy from orbitals= 5.631360207487D+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: nh4 opt Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99978 -14.57449 2 N 1 S Val( 2S) 1.46280 -0.98009 3 N 1 S Ryd( 3S) 0.00000 1.03362 4 N 1 S Ryd( 4S) 0.00000 3.50344 5 N 1 px Val( 2p) 1.51132 -0.58374 6 N 1 px Ryd( 3p) 0.00000 0.41615 7 N 1 py Val( 2p) 1.51132 -0.58374 8 N 1 py Ryd( 3p) 0.00000 0.41615 9 N 1 pz Val( 2p) 1.51132 -0.58374 10 N 1 pz Ryd( 3p) 0.00000 0.41615 11 N 1 dxy Ryd( 3d) 0.00059 2.24809 12 N 1 dxz Ryd( 3d) 0.00059 2.24809 13 N 1 dyz Ryd( 3d) 0.00059 2.24809 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69729 15 N 1 dz2 Ryd( 3d) 0.00000 1.69729 16 H 2 S Val( 1S) 0.49946 -0.13273 17 H 2 S Ryd( 2S) 0.00007 0.28557 18 H 2 px Ryd( 2p) 0.00030 2.23924 19 H 2 py Ryd( 2p) 0.00030 2.23924 20 H 2 pz Ryd( 2p) 0.00030 2.23924 21 H 3 S Val( 1S) 0.49946 -0.13273 22 H 3 S Ryd( 2S) 0.00007 0.28557 23 H 3 px Ryd( 2p) 0.00030 2.23924 24 H 3 py Ryd( 2p) 0.00030 2.23924 25 H 3 pz Ryd( 2p) 0.00030 2.23924 26 H 4 S Val( 1S) 0.49946 -0.13273 27 H 4 S Ryd( 2S) 0.00007 0.28557 28 H 4 px Ryd( 2p) 0.00030 2.23924 29 H 4 py Ryd( 2p) 0.00030 2.23924 30 H 4 pz Ryd( 2p) 0.00030 2.23924 31 H 5 S Val( 1S) 0.49946 -0.13273 32 H 5 S Ryd( 2S) 0.00007 0.28557 33 H 5 px Ryd( 2p) 0.00030 2.23924 34 H 5 py Ryd( 2p) 0.00030 2.23924 35 H 5 pz Ryd( 2p) 0.00030 2.23924 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.99831 1.99978 5.99676 0.00178 7.99831 H 2 0.49958 0.00000 0.49946 0.00096 0.50042 H 3 0.49958 0.00000 0.49946 0.00096 0.50042 H 4 0.49958 0.00000 0.49946 0.00096 0.50042 H 5 0.49958 0.00000 0.49946 0.00096 0.50042 ======================================================================= * Total * 1.00000 1.99978 7.99461 0.00561 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9889% of 2) Valence 7.99461 ( 99.9326% of 8) Natural Minimal Basis 9.99439 ( 99.9439% of 10) Natural Rydberg Basis 0.00561 ( 0.0561% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.46)2p( 4.53) H 2 1S( 0.50) H 3 1S( 0.50) H 4 1S( 0.50) H 5 1S( 0.50) 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 9.99743 0.00257 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99765 ( 99.971% of 8) ================== ============================ Total Lewis 9.99743 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00120 ( 0.012% of 10) Rydberg non-Lewis 0.00137 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00257 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) N 1 - H 2 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0099 0.0099 0.0099 0.0000 0.0000 ( 25.00%) 0.5000* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 -0.0203 -0.0203 2. (1.99941) BD ( 1) N 1 - H 3 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0099 -0.0099 -0.0099 0.0000 0.0000 ( 25.00%) 0.5000* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 0.0203 -0.0203 3. (1.99941) BD ( 1) N 1 - H 4 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0099 0.0099 -0.0099 0.0000 0.0000 ( 25.00%) 0.5000* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 -0.0203 0.0203 4. (1.99941) BD ( 1) N 1 - H 5 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0099 -0.0099 0.0099 0.0000 0.0000 ( 25.00%) 0.5000* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 0.0203 0.0203 5. (1.99978) 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 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) N 1 s(100.00%) 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%) 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%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00014) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 17. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 -0.4082 0.8165 18. (0.00007) RY*( 3) H 2 s( 98.72%)p 0.01( 1.28%) 19. (0.00000) RY*( 4) H 2 s( 1.41%)p70.07( 98.59%) 20. (0.00014) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 21. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 0.4082 0.8165 22. (0.00007) RY*( 3) H 3 s( 98.72%)p 0.01( 1.28%) 23. (0.00000) RY*( 4) H 3 s( 1.41%)p70.07( 98.59%) 24. (0.00014) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 25. (0.00014) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 0.4082 0.8165 26. (0.00007) RY*( 3) H 4 s( 98.72%)p 0.01( 1.28%) 27. (0.00000) RY*( 4) H 4 s( 1.41%)p70.07( 98.59%) 28. (0.00014) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 29. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 -0.4082 0.8165 30. (0.00007) RY*( 3) H 5 s( 98.72%)p 0.01( 1.28%) 31. (0.00000) RY*( 4) H 5 s( 1.41%)p70.07( 98.59%) 32. (0.00030) BD*( 1) N 1 - H 2 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0099 -0.0099 -0.0099 0.0000 0.0000 ( 75.00%) -0.8660* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0203 0.0203 0.0203 33. (0.00030) BD*( 1) N 1 - H 3 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0099 0.0099 0.0099 0.0000 0.0000 ( 75.00%) -0.8660* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0203 -0.0203 0.0203 34. (0.00030) BD*( 1) N 1 - H 4 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0099 -0.0099 0.0099 0.0000 0.0000 ( 75.00%) -0.8660* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0203 0.0203 -0.0203 35. (0.00030) BD*( 1) N 1 - H 5 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0099 0.0099 -0.0099 0.0000 0.0000 ( 75.00%) -0.8660* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0203 -0.0203 -0.0203 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99941 -0.96486 2. BD ( 1) N 1 - H 3 1.99941 -0.96486 3. BD ( 1) N 1 - H 4 1.99941 -0.96486 4. BD ( 1) N 1 - H 5 1.99941 -0.96486 5. CR ( 1) N 1 1.99978 -14.57443 6. RY*( 1) N 1 0.00000 1.03362 7. RY*( 2) N 1 0.00000 3.50344 8. RY*( 3) N 1 0.00000 0.41615 9. RY*( 4) N 1 0.00000 0.41615 10. RY*( 5) N 1 0.00000 0.41615 11. RY*( 6) N 1 0.00000 2.24362 12. RY*( 7) N 1 0.00000 2.24362 13. RY*( 8) N 1 0.00000 2.24362 14. RY*( 9) N 1 0.00000 1.69729 15. RY*( 10) N 1 0.00000 1.69729 16. RY*( 1) H 2 0.00014 2.00117 17. RY*( 2) H 2 0.00014 2.00117 18. RY*( 3) H 2 0.00007 0.34023 19. RY*( 4) H 2 0.00000 2.65076 20. RY*( 1) H 3 0.00014 2.00117 21. RY*( 2) H 3 0.00014 2.00117 22. RY*( 3) H 3 0.00007 0.34023 23. RY*( 4) H 3 0.00000 2.65076 24. RY*( 1) H 4 0.00014 2.00117 25. RY*( 2) H 4 0.00014 2.00117 26. RY*( 3) H 4 0.00007 0.34023 27. RY*( 4) H 4 0.00000 2.65076 28. RY*( 1) H 5 0.00014 2.00117 29. RY*( 2) H 5 0.00014 2.00117 30. RY*( 3) H 5 0.00007 0.34023 31. RY*( 4) H 5 0.00000 2.65076 32. BD*( 1) N 1 - H 2 0.00030 0.16262 33. BD*( 1) N 1 - H 3 0.00030 0.16262 34. BD*( 1) N 1 - H 4 0.00030 0.16262 35. BD*( 1) N 1 - H 5 0.00030 0.16262 ------------------------------- Total Lewis 9.99743 ( 99.9743%) Valence non-Lewis 0.00120 ( 0.0120%) Rydberg non-Lewis 0.00137 ( 0.0137%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|6-31G(d,p)|H4N1(1+)|CHL 1718|08-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=(full,nbo)||nh4 opt||1,1|N,0.0378050809,-0.000 0001082,-0.03715692|H,0.5879517168,-0.8637564106,-0.1188442731|H,-0.36 98141736,0.0586627402,0.9040201666|H,0.6478050401,0.8109631413,-0.1973 060771|H,-0.7147222597,-0.0058699036,-0.7364974964||Version=EM64W-G09R evD.01|State=1-A1|HF=-56.9058646|RMSD=5.947e-009|RMSF=8.258e-007|Dipol e=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(H1)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 09:36:03 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_nh4_optuf_pop.chk" ------- nh4 opt ------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0378050809,-0.0000001082,-0.03715692 H,0,0.5879517168,-0.8637564106,-0.1188442731 H,0,-0.3698141736,0.0586627402,0.9040201666 H,0,0.6478050401,0.8109631413,-0.1973060771 H,0,-0.7147222597,-0.0058699036,-0.7364974964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0273 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0273 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0273 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0273 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 0.037805 0.000000 -0.037157 2 1 0 0.587952 -0.863756 -0.118844 3 1 0 -0.369814 0.058663 0.904020 4 1 0 0.647805 0.810963 -0.197306 5 1 0 -0.714722 -0.005870 -0.736497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027331 0.000000 3 H 1.027331 1.677625 0.000000 4 H 1.027331 1.677625 1.677625 0.000000 5 H 1.027331 1.677625 1.677625 1.677625 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.593130 0.593130 0.593130 3 1 0 -0.593130 -0.593130 0.593130 4 1 0 -0.593130 0.593130 -0.593130 5 1 0 0.593130 -0.593130 -0.593130 --------------------------------------------------------------------- Rotational constants (GHZ): 178.1732444 178.1732444 178.1732444 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3153668831 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 2.96D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "H:\downloads\Intro to Molecular Modelling 2\1styearlab\chl1718_nh4_optuf_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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.9058646078 A.U. after 1 cycles NFock= 1 Conv=0.23D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=1062814. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.67D-15 1.11D-08 XBig12= 2.83D+00 8.94D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.67D-15 1.11D-08 XBig12= 4.70D-02 9.32D-02. 9 vectors produced by pass 2 Test12= 1.67D-15 1.11D-08 XBig12= 4.24D-04 1.32D-02. 9 vectors produced by pass 3 Test12= 1.67D-15 1.11D-08 XBig12= 9.48D-08 1.32D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 5.04D-11 4.01D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 1.27D-14 4.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.64D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 7.46 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.71522 -1.24825 -0.82484 -0.82484 -0.82484 Alpha virt. eigenvalues -- -0.20995 -0.12834 -0.12834 -0.12834 0.33250 Alpha virt. eigenvalues -- 0.33250 0.33250 0.54071 0.54071 0.54071 Alpha virt. eigenvalues -- 0.57753 0.98680 0.98680 0.99722 1.73224 Alpha virt. eigenvalues -- 1.73224 1.73224 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 2.37953 2.37953 2.37953 2.69520 2.69520 Alpha virt. eigenvalues -- 2.81650 3.03385 3.03385 3.03385 3.76524 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.71522 -1.24825 -0.82484 -0.82484 -0.82484 1 1 N 1S 0.99259 -0.20855 0.00000 0.00000 0.00000 2 2S 0.03483 0.44229 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.52259 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.52259 5 2PZ 0.00000 0.00000 0.00000 0.52259 0.00000 6 3S 0.00470 0.44124 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.27780 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.27780 9 3PZ 0.00000 0.00000 0.00000 0.27780 0.00000 10 4XX -0.00847 -0.00918 0.00000 0.00000 0.00000 11 4YY -0.00847 -0.00918 0.00000 0.00000 0.00000 12 4ZZ -0.00847 -0.00918 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01826 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01826 15 4YZ 0.00000 0.00000 0.01826 0.00000 0.00000 16 2 H 1S 0.00032 0.12407 0.16615 0.16615 0.16615 17 2S -0.00050 -0.00166 0.06283 0.06283 0.06283 18 3PX -0.00002 -0.01102 0.00263 -0.00873 -0.00873 19 3PY -0.00002 -0.01102 -0.00873 -0.00873 0.00263 20 3PZ -0.00002 -0.01102 -0.00873 0.00263 -0.00873 21 3 H 1S 0.00032 0.12407 -0.16615 0.16615 -0.16615 22 2S -0.00050 -0.00166 -0.06283 0.06283 -0.06283 23 3PX 0.00002 0.01102 0.00263 0.00873 -0.00873 24 3PY 0.00002 0.01102 -0.00873 0.00873 0.00263 25 3PZ -0.00002 -0.01102 0.00873 0.00263 0.00873 26 4 H 1S 0.00032 0.12407 -0.16615 -0.16615 0.16615 27 2S -0.00050 -0.00166 -0.06283 -0.06283 0.06283 28 3PX 0.00002 0.01102 0.00263 -0.00873 0.00873 29 3PY -0.00002 -0.01102 0.00873 0.00873 0.00263 30 3PZ 0.00002 0.01102 -0.00873 0.00263 0.00873 31 5 H 1S 0.00032 0.12407 0.16615 -0.16615 -0.16615 32 2S -0.00050 -0.00166 0.06283 -0.06283 -0.06283 33 3PX -0.00002 -0.01102 0.00263 0.00873 0.00873 34 3PY 0.00002 0.01102 0.00873 -0.00873 0.00263 35 3PZ 0.00002 0.01102 0.00873 0.00263 -0.00873 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.20995 -0.12834 -0.12834 -0.12834 0.33250 1 1 N 1S -0.14011 0.00000 0.00000 0.00000 0.00000 2 2S 0.27458 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.42943 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.42943 0.00000 5 2PZ 0.00000 0.42943 0.00000 0.00000 -0.44103 6 3S 1.74878 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.90690 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.90690 0.00000 9 3PZ 0.00000 0.90690 0.00000 0.00000 1.15813 10 4XX -0.03135 0.00000 0.00000 0.00000 0.00000 11 4YY -0.03135 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.03135 0.00000 0.00000 0.00000 0.00000 13 4XY 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-0.00020 -0.00020 -0.00032 0.00032 0.00010 29 3PY 0.00020 0.00020 0.00032 0.00010 0.00032 30 3PZ -0.00020 -0.00020 0.00010 0.00032 -0.00032 31 5 H 1S -0.00228 -0.00228 -0.00607 -0.00607 0.00607 32 2S 0.00004 0.00004 -0.00229 -0.00229 0.00229 33 3PX 0.00020 0.00020 0.00032 0.00032 0.00010 34 3PY -0.00020 -0.00020 -0.00032 0.00010 0.00032 35 3PZ -0.00020 -0.00020 0.00010 -0.00032 0.00032 16 17 18 19 20 16 2 H 1S 0.19642 17 2S 0.06222 0.02369 18 3PX -0.00766 -0.00183 0.00056 19 3PY -0.00766 -0.00183 0.00030 0.00056 20 3PZ -0.00766 -0.00183 0.00030 0.00030 0.00056 21 3 H 1S -0.02442 -0.02129 -0.00361 -0.00361 0.00394 22 2S -0.02129 -0.00789 -0.00029 -0.00029 0.00256 23 3PX 0.00361 0.00029 -0.00023 -0.00049 -0.00009 24 3PY 0.00361 0.00029 -0.00049 -0.00023 -0.00009 25 3PZ 0.00394 0.00256 0.00009 0.00009 -0.00005 26 4 H 1S -0.02442 -0.02129 -0.00361 0.00394 -0.00361 27 2S -0.02129 -0.00789 -0.00029 0.00256 -0.00029 28 3PX 0.00361 0.00029 -0.00023 -0.00009 -0.00049 29 3PY 0.00394 0.00256 0.00009 -0.00005 0.00009 30 3PZ 0.00361 0.00029 -0.00049 -0.00009 -0.00023 31 5 H 1S -0.02442 -0.02129 0.00394 -0.00361 -0.00361 32 2S -0.02129 -0.00789 0.00256 -0.00029 -0.00029 33 3PX 0.00394 0.00256 -0.00005 0.00009 0.00009 34 3PY 0.00361 0.00029 -0.00009 -0.00023 -0.00049 35 3PZ 0.00361 0.00029 -0.00009 -0.00049 -0.00023 21 22 23 24 25 21 3 H 1S 0.19642 22 2S 0.06222 0.02369 23 3PX 0.00766 0.00183 0.00056 24 3PY 0.00766 0.00183 0.00030 0.00056 25 3PZ -0.00766 -0.00183 -0.00030 -0.00030 0.00056 26 4 H 1S -0.02442 -0.02129 -0.00394 0.00361 -0.00361 27 2S -0.02129 -0.00789 -0.00256 0.00029 -0.00029 28 3PX -0.00394 -0.00256 -0.00005 0.00009 -0.00009 29 3PY -0.00361 -0.00029 -0.00009 -0.00023 0.00049 30 3PZ 0.00361 0.00029 0.00009 0.00049 -0.00023 31 5 H 1S -0.02442 -0.02129 0.00361 -0.00394 -0.00361 32 2S -0.02129 -0.00789 0.00029 -0.00256 -0.00029 33 3PX -0.00361 -0.00029 -0.00023 -0.00009 0.00049 34 3PY -0.00394 -0.00256 0.00009 -0.00005 -0.00009 35 3PZ 0.00361 0.00029 0.00049 0.00009 -0.00023 26 27 28 29 30 26 4 H 1S 0.19642 27 2S 0.06222 0.02369 28 3PX 0.00766 0.00183 0.00056 29 3PY -0.00766 -0.00183 -0.00030 0.00056 30 3PZ 0.00766 0.00183 0.00030 -0.00030 0.00056 31 5 H 1S -0.02442 -0.02129 0.00361 -0.00361 -0.00394 32 2S -0.02129 -0.00789 0.00029 -0.00029 -0.00256 33 3PX -0.00361 -0.00029 -0.00023 0.00049 -0.00009 34 3PY 0.00361 0.00029 0.00049 -0.00023 0.00009 35 3PZ -0.00394 -0.00256 0.00009 -0.00009 -0.00005 31 32 33 34 35 31 5 H 1S 0.19642 32 2S 0.06222 0.02369 33 3PX -0.00766 -0.00183 0.00056 34 3PY 0.00766 0.00183 -0.00030 0.00056 35 3PZ 0.00766 0.00183 -0.00030 0.00030 0.00056 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05746 2 2S -0.02563 0.39367 3 2PX 0.00000 0.00000 0.54621 4 2PY 0.00000 0.00000 0.00000 0.54621 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54621 6 3S -0.03003 0.30294 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15078 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15078 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15078 10 4XX -0.00065 -0.00554 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.00554 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00554 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00167 0.02766 0.03192 0.03192 0.03192 17 2S -0.00002 -0.00063 0.00739 0.00739 0.00739 18 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 19 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 20 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 21 3 H 1S -0.00167 0.02766 0.03192 0.03192 0.03192 22 2S -0.00002 -0.00063 0.00739 0.00739 0.00739 23 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 24 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 25 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 26 4 H 1S -0.00167 0.02766 0.03192 0.03192 0.03192 27 2S -0.00002 -0.00063 0.00739 0.00739 0.00739 28 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 29 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 30 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 31 5 H 1S -0.00167 0.02766 0.03192 0.03192 0.03192 32 2S -0.00002 -0.00063 0.00739 0.00739 0.00739 33 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 34 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 35 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 6 7 8 9 10 6 3S 0.38942 7 3PX 0.00000 0.15435 8 3PY 0.00000 0.00000 0.15435 9 3PZ 0.00000 0.00000 0.00000 0.15435 10 4XX -0.00548 0.00000 0.00000 0.00000 0.00031 11 4YY -0.00548 0.00000 0.00000 0.00000 0.00010 12 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04391 0.02943 0.02943 0.02943 -0.00060 17 2S -0.00102 0.01087 0.01087 0.01087 0.00002 18 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 19 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 20 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 21 3 H 1S 0.04391 0.02943 0.02943 0.02943 -0.00060 22 2S -0.00102 0.01087 0.01087 0.01087 0.00002 23 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 24 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 25 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 26 4 H 1S 0.04391 0.02943 0.02943 0.02943 -0.00060 27 2S -0.00102 0.01087 0.01087 0.01087 0.00002 28 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 29 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 30 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 31 5 H 1S 0.04391 0.02943 0.02943 0.02943 -0.00060 32 2S -0.00102 0.01087 0.01087 0.01087 0.00002 33 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 34 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 35 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 11 12 13 14 15 11 4YY 0.00031 12 4ZZ 0.00010 0.00031 13 4XY 0.00000 0.00000 0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 17 2S 0.00002 0.00002 0.00010 0.00010 0.00010 18 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 20 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 22 2S 0.00002 0.00002 0.00010 0.00010 0.00010 23 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 25 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 27 2S 0.00002 0.00002 0.00010 0.00010 0.00010 28 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 30 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 32 2S 0.00002 0.00002 0.00010 0.00010 0.00010 33 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 34 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 35 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.19642 17 2S 0.04096 0.02369 18 3PX 0.00000 0.00000 0.00056 19 3PY 0.00000 0.00000 0.00000 0.00056 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 21 3 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 22 2S -0.00375 -0.00351 0.00002 0.00002 0.00000 23 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 24 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 27 2S -0.00375 -0.00351 0.00002 0.00000 0.00002 28 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 31 5 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 32 2S -0.00375 -0.00351 0.00000 0.00002 0.00002 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 35 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.19642 22 2S 0.04096 0.02369 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00056 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 26 4 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 27 2S -0.00375 -0.00351 0.00000 0.00002 0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 30 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 31 5 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 32 2S -0.00375 -0.00351 0.00002 0.00000 0.00002 33 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19642 27 2S 0.04096 0.02369 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00056 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 31 5 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 32 2S -0.00375 -0.00351 0.00002 0.00002 0.00000 33 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 34 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19642 32 2S 0.04096 0.02369 33 3PX 0.00000 0.00000 0.00056 34 3PY 0.00000 0.00000 0.00000 0.00056 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 Gross orbital populations: 1 1 1 N 1S 1.99152 2 2S 0.78367 3 2PX 0.86658 4 2PY 0.86658 5 2PZ 0.86658 6 3S 0.83175 7 3PX 0.47123 8 3PY 0.47123 9 3PZ 0.47123 10 4XX -0.01382 11 4YY -0.01382 12 4ZZ -0.01382 13 4XY 0.00618 14 4XZ 0.00618 15 4YZ 0.00618 16 2 H 1S 0.48060 17 2S 0.09646 18 3PX 0.00786 19 3PY 0.00786 20 3PZ 0.00786 21 3 H 1S 0.48060 22 2S 0.09646 23 3PX 0.00786 24 3PY 0.00786 25 3PZ 0.00786 26 4 H 1S 0.48060 27 2S 0.09646 28 3PX 0.00786 29 3PY 0.00786 30 3PZ 0.00786 31 5 H 1S 0.48060 32 2S 0.09646 33 3PX 0.00786 34 3PY 0.00786 35 3PZ 0.00786 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.274966 0.330619 0.330619 0.330619 0.330619 2 H 0.330619 0.303703 -0.011227 -0.011227 -0.011227 3 H 0.330619 -0.011227 0.303703 -0.011227 -0.011227 4 H 0.330619 -0.011227 -0.011227 0.303703 -0.011227 5 H 0.330619 -0.011227 -0.011227 -0.011227 0.303703 Mulliken charges: 1 1 N -0.597441 2 H 0.399360 3 H 0.399360 4 H 0.399360 5 H 0.399360 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 APT charges: 1 1 N -0.314722 2 H 0.328681 3 H 0.328681 4 H 0.328681 5 H 0.328681 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.7613 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3425 YY= -4.3425 ZZ= -4.3425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.8289 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4489 YYYY= -7.4489 ZZZZ= -7.4489 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6287 XXZZ= -1.6287 YYZZ= -1.6287 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631536688307D+01 E-N=-1.611596333319D+02 KE= 5.631360214792D+01 Symmetry A KE= 4.771238989540D+01 Symmetry B1 KE= 2.867070750840D+00 Symmetry B2 KE= 2.867070750840D+00 Symmetry B3 KE= 2.867070750840D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.715218 21.954798 2 (A1)--O -1.248252 1.901397 3 (T2)--O -0.824843 1.433535 4 (T2)--O -0.824843 1.433535 5 (T2)--O -0.824843 1.433535 6 (A1)--V -0.209953 1.114302 7 (T2)--V -0.128343 1.127176 8 (T2)--V -0.128343 1.127176 9 (T2)--V -0.128343 1.127176 10 (T2)--V 0.332497 1.700090 11 (T2)--V 0.332497 1.700090 12 (T2)--V 0.332497 1.700090 13 (T2)--V 0.540706 2.684437 14 (T2)--V 0.540706 2.684437 15 (T2)--V 0.540706 2.684437 16 (A1)--V 0.577532 2.650445 17 (E)--V 0.986801 2.367417 18 (E)--V 0.986801 2.367417 19 (A1)--V 0.997221 2.177257 20 (T1)--V 1.732239 2.887161 21 (T1)--V 1.732239 2.887161 22 (T1)--V 1.732239 2.887161 23 (T2)--V 1.852299 3.378232 24 (T2)--V 1.852299 3.378232 25 (T2)--V 1.852299 3.378232 26 (T2)--V 2.379526 3.606347 27 (T2)--V 2.379526 3.606347 28 (T2)--V 2.379526 3.606347 29 (E)--V 2.695205 4.061521 30 (E)--V 2.695205 4.061521 31 (A1)--V 2.816501 5.724200 32 (T2)--V 3.033847 5.270757 33 (T2)--V 3.033847 5.270757 34 (T2)--V 3.033847 5.270757 35 (A1)--V 3.765245 8.943331 Total kinetic energy from orbitals= 5.631360214792D+01 Exact polarizability: 7.458 0.000 7.458 0.000 0.000 7.458 Approx polarizability: 9.051 0.000 9.051 0.000 0.000 9.051 ******************************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: nh4 opt Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99978 -14.57449 2 N 1 S Val( 2S) 1.46280 -0.98009 3 N 1 S Ryd( 3S) 0.00000 1.03362 4 N 1 S Ryd( 4S) 0.00000 3.50344 5 N 1 px Val( 2p) 1.51132 -0.58374 6 N 1 px Ryd( 3p) 0.00000 0.41615 7 N 1 py Val( 2p) 1.51132 -0.58374 8 N 1 py Ryd( 3p) 0.00000 0.41615 9 N 1 pz Val( 2p) 1.51132 -0.58374 10 N 1 pz Ryd( 3p) 0.00000 0.41615 11 N 1 dxy Ryd( 3d) 0.00059 2.24809 12 N 1 dxz Ryd( 3d) 0.00059 2.24809 13 N 1 dyz Ryd( 3d) 0.00059 2.24809 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69729 15 N 1 dz2 Ryd( 3d) 0.00000 1.69729 16 H 2 S Val( 1S) 0.49946 -0.13273 17 H 2 S Ryd( 2S) 0.00007 0.28557 18 H 2 px Ryd( 2p) 0.00030 2.23924 19 H 2 py Ryd( 2p) 0.00030 2.23924 20 H 2 pz Ryd( 2p) 0.00030 2.23924 21 H 3 S Val( 1S) 0.49946 -0.13273 22 H 3 S Ryd( 2S) 0.00007 0.28557 23 H 3 px Ryd( 2p) 0.00030 2.23924 24 H 3 py Ryd( 2p) 0.00030 2.23924 25 H 3 pz Ryd( 2p) 0.00030 2.23924 26 H 4 S Val( 1S) 0.49946 -0.13273 27 H 4 S Ryd( 2S) 0.00007 0.28557 28 H 4 px Ryd( 2p) 0.00030 2.23924 29 H 4 py Ryd( 2p) 0.00030 2.23924 30 H 4 pz Ryd( 2p) 0.00030 2.23924 31 H 5 S Val( 1S) 0.49946 -0.13273 32 H 5 S Ryd( 2S) 0.00007 0.28557 33 H 5 px Ryd( 2p) 0.00030 2.23924 34 H 5 py Ryd( 2p) 0.00030 2.23924 35 H 5 pz Ryd( 2p) 0.00030 2.23924 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.99831 1.99978 5.99676 0.00178 7.99831 H 2 0.49958 0.00000 0.49946 0.00096 0.50042 H 3 0.49958 0.00000 0.49946 0.00096 0.50042 H 4 0.49958 0.00000 0.49946 0.00096 0.50042 H 5 0.49958 0.00000 0.49946 0.00096 0.50042 ======================================================================= * Total * 1.00000 1.99978 7.99461 0.00561 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9889% of 2) Valence 7.99461 ( 99.9326% of 8) Natural Minimal Basis 9.99439 ( 99.9439% of 10) Natural Rydberg Basis 0.00561 ( 0.0561% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.46)2p( 4.53) H 2 1S( 0.50) H 3 1S( 0.50) H 4 1S( 0.50) H 5 1S( 0.50) 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 9.99743 0.00257 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99765 ( 99.971% of 8) ================== ============================ Total Lewis 9.99743 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00120 ( 0.012% of 10) Rydberg non-Lewis 0.00137 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00257 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) N 1 - H 2 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0099 0.0099 0.0099 0.0000 0.0000 ( 25.00%) 0.5000* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 -0.0203 -0.0203 2. (1.99941) BD ( 1) N 1 - H 3 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0099 -0.0099 -0.0099 0.0000 0.0000 ( 25.00%) 0.5000* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 0.0203 -0.0203 3. (1.99941) BD ( 1) N 1 - H 4 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0099 0.0099 -0.0099 0.0000 0.0000 ( 25.00%) 0.5000* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 -0.0203 0.0203 4. (1.99941) BD ( 1) N 1 - H 5 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0099 -0.0099 0.0099 0.0000 0.0000 ( 25.00%) 0.5000* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 0.0203 0.0203 5. (1.99978) 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 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) N 1 s(100.00%) 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%) 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%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00014) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 17. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 -0.4082 0.8165 18. (0.00007) RY*( 3) H 2 s( 98.72%)p 0.01( 1.28%) 19. (0.00000) RY*( 4) H 2 s( 1.41%)p70.07( 98.59%) 20. (0.00014) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 21. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 0.4082 0.8165 22. (0.00007) RY*( 3) H 3 s( 98.72%)p 0.01( 1.28%) 23. (0.00000) RY*( 4) H 3 s( 1.41%)p70.07( 98.59%) 24. (0.00014) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 25. (0.00014) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 0.4082 0.8165 26. (0.00007) RY*( 3) H 4 s( 98.72%)p 0.01( 1.28%) 27. (0.00000) RY*( 4) H 4 s( 1.41%)p70.07( 98.59%) 28. (0.00014) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 29. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 -0.4082 0.8165 30. (0.00007) RY*( 3) H 5 s( 98.72%)p 0.01( 1.28%) 31. (0.00000) RY*( 4) H 5 s( 1.41%)p70.07( 98.59%) 32. (0.00030) BD*( 1) N 1 - H 2 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0099 -0.0099 -0.0099 0.0000 0.0000 ( 75.00%) -0.8660* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0203 0.0203 0.0203 33. (0.00030) BD*( 1) N 1 - H 3 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0099 0.0099 0.0099 0.0000 0.0000 ( 75.00%) -0.8660* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0203 -0.0203 0.0203 34. (0.00030) BD*( 1) N 1 - H 4 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0099 -0.0099 0.0099 0.0000 0.0000 ( 75.00%) -0.8660* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0203 0.0203 -0.0203 35. (0.00030) BD*( 1) N 1 - H 5 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0099 0.0099 -0.0099 0.0000 0.0000 ( 75.00%) -0.8660* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0203 -0.0203 -0.0203 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99941 -0.96486 2. BD ( 1) N 1 - H 3 1.99941 -0.96486 3. BD ( 1) N 1 - H 4 1.99941 -0.96486 4. BD ( 1) N 1 - H 5 1.99941 -0.96486 5. CR ( 1) N 1 1.99978 -14.57443 6. RY*( 1) N 1 0.00000 1.03362 7. RY*( 2) N 1 0.00000 3.50344 8. RY*( 3) N 1 0.00000 0.41615 9. RY*( 4) N 1 0.00000 0.41615 10. RY*( 5) N 1 0.00000 0.41615 11. RY*( 6) N 1 0.00000 2.24362 12. RY*( 7) N 1 0.00000 2.24362 13. RY*( 8) N 1 0.00000 2.24362 14. RY*( 9) N 1 0.00000 1.69729 15. RY*( 10) N 1 0.00000 1.69729 16. RY*( 1) H 2 0.00014 2.00117 17. RY*( 2) H 2 0.00014 2.00117 18. RY*( 3) H 2 0.00007 0.34023 19. RY*( 4) H 2 0.00000 2.65076 20. RY*( 1) H 3 0.00014 2.00117 21. RY*( 2) H 3 0.00014 2.00117 22. RY*( 3) H 3 0.00007 0.34023 23. RY*( 4) H 3 0.00000 2.65076 24. RY*( 1) H 4 0.00014 2.00117 25. RY*( 2) H 4 0.00014 2.00117 26. RY*( 3) H 4 0.00007 0.34023 27. RY*( 4) H 4 0.00000 2.65076 28. RY*( 1) H 5 0.00014 2.00117 29. RY*( 2) H 5 0.00014 2.00117 30. RY*( 3) H 5 0.00007 0.34023 31. RY*( 4) H 5 0.00000 2.65076 32. BD*( 1) N 1 - H 2 0.00030 0.16262 33. BD*( 1) N 1 - H 3 0.00030 0.16262 34. BD*( 1) N 1 - H 4 0.00030 0.16262 35. BD*( 1) N 1 - H 5 0.00030 0.16262 ------------------------------- Total Lewis 9.99743 ( 99.9743%) Valence non-Lewis 0.00120 ( 0.0120%) Rydberg non-Lewis 0.00137 ( 0.0137%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 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 --- -0.0013 -0.0009 0.0011 14.5668 14.5668 14.5668 Low frequencies --- 1495.8693 1495.8693 1495.8693 Diagonal vibrational polarizability: 2.6135800 2.6135800 2.6135800 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 T2 T2 T2 Frequencies -- 1495.8693 1495.8693 1495.8693 Red. masses -- 1.1572 1.1572 1.1572 Frc consts -- 1.5256 1.5256 1.5256 IR Inten -- 181.0886 181.0886 181.0886 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.07 0.07 0.00 0.08 -0.07 0.10 -0.02 -0.02 2 1 0.22 -0.03 -0.04 0.00 -0.43 0.43 -0.45 0.25 0.25 3 1 -0.10 -0.35 -0.48 0.33 -0.10 0.09 -0.36 0.34 -0.11 4 1 -0.09 -0.47 -0.35 -0.33 -0.11 0.09 -0.36 -0.11 0.34 5 1 -0.42 -0.15 -0.16 -0.01 -0.43 0.43 -0.27 -0.20 -0.20 4 5 6 E E A1 Frequencies -- 1726.2990 1726.2990 3369.5417 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.7696 1.7696 6.7418 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.19 -0.22 0.41 -0.36 0.35 0.02 -0.29 -0.29 -0.29 3 1 0.19 0.22 0.41 0.36 -0.35 0.02 0.29 0.29 -0.29 4 1 0.19 -0.22 -0.41 0.36 0.35 -0.02 0.29 -0.29 0.29 5 1 -0.19 0.22 -0.41 -0.36 -0.35 -0.02 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3494.5908 3494.5908 3494.5908 Red. masses -- 1.0935 1.0935 1.0935 Frc consts -- 7.8680 7.8680 7.8680 IR Inten -- 197.7114 197.7114 197.7114 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.08 0.03 0.00 0.03 0.08 0.08 0.00 0.00 2 1 0.18 0.17 0.18 -0.36 -0.35 -0.35 -0.30 -0.31 -0.31 3 1 0.37 0.36 -0.37 0.19 0.19 -0.18 -0.27 -0.28 0.28 4 1 -0.37 0.36 -0.37 -0.16 0.17 -0.15 -0.29 0.30 -0.30 5 1 -0.18 0.17 0.18 0.38 -0.38 -0.38 -0.26 0.27 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 18.03437 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.12914 10.12914 10.12914 X -0.09507 0.99242 0.07785 Y 0.06402 -0.07195 0.99535 Z 0.99341 0.09962 -0.05670 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 8.55096 8.55096 8.55096 Rotational constants (GHZ): 178.17324 178.17324 178.17324 Zero-point vibrational energy 130354.2 (Joules/Mol) 31.15540 (Kcal/Mol) Vibrational temperatures: 2152.22 2152.22 2152.22 2483.76 2483.76 (Kelvin) 4848.01 5027.93 5027.93 5027.93 Zero-point correction= 0.049649 (Hartree/Particle) Thermal correction to Energy= 0.052501 Thermal correction to Enthalpy= 0.053445 Thermal correction to Gibbs Free Energy= 0.032338 Sum of electronic and zero-point Energies= -56.856215 Sum of electronic and thermal Energies= -56.853364 Sum of electronic and thermal Enthalpies= -56.852420 Sum of electronic and thermal Free Energies= -56.873527 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.945 6.256 44.424 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.612 Rotational 0.889 2.981 9.767 Vibrational 31.167 0.295 0.045 Q Log10(Q) Ln(Q) Total Bot 0.133584D-14 -14.874245 -34.249214 Total V=0 0.917900D+08 7.962795 18.335014 Vib (Bot) 0.145923D-22 -22.835875 -52.581546 Vib (V=0) 0.100269D+01 0.001165 0.002682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301028D+07 6.478607 14.917543 Rotational 0.304105D+02 1.483024 3.414789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 -0.000000855 0.000001343 0.000000127 3 1 0.000000634 -0.000000091 -0.000001463 4 1 -0.000000948 -0.000001261 0.000000249 5 1 0.000001170 0.000000009 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001463 RMS 0.000000825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001597 RMS 0.000000854 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 R4 A1 R1 0.42867 R2 0.00145 0.42867 R3 0.00145 0.00145 0.42867 R4 0.00145 0.00145 0.00145 0.42867 A1 0.00148 0.00148 -0.00093 -0.00203 0.02129 A2 0.00232 -0.00060 0.00258 -0.00430 -0.00928 A3 0.00453 -0.00364 -0.00403 0.00313 -0.01405 A4 -0.00060 0.00232 0.00258 -0.00430 -0.00928 A5 -0.00364 0.00453 -0.00403 0.00313 -0.01405 A6 -0.00409 -0.00409 0.00382 0.00437 0.02537 D1 -0.00287 -0.00287 -0.00202 0.00775 -0.01470 D2 0.00236 0.00236 -0.00607 0.00135 0.00887 D3 -0.00311 0.00547 -0.00303 0.00067 0.00443 D4 -0.00547 0.00311 0.00303 -0.00067 -0.00443 A2 A3 A4 A5 A6 A2 0.04030 A3 -0.02439 0.07872 A4 -0.00195 0.02620 0.04030 A5 0.02620 -0.03790 -0.02439 0.07872 A6 -0.03087 -0.02858 -0.03087 -0.02858 0.09352 D1 -0.01211 0.01610 -0.01211 0.01610 0.00673 D2 -0.01027 0.00779 -0.01027 0.00779 -0.00392 D3 -0.01551 -0.00083 0.00524 0.00862 -0.00196 D4 -0.00524 -0.00862 0.01551 0.00083 0.00196 D1 D2 D3 D4 D1 0.03284 D2 0.00171 0.02041 D3 0.00086 0.01020 0.02070 D4 -0.00086 -0.01020 0.01050 0.02070 ITU= 0 Eigenvalues --- 0.04213 0.04754 0.07254 0.14180 0.14210 Eigenvalues --- 0.42764 0.42764 0.42777 0.43303 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.03D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 R2 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 R3 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 R4 1.94137 0.00000 0.00000 0.00000 0.00000 1.94137 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.177689D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0273 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0273 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0273 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0273 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|H4N1(1+)|CHL 1718|08-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||nh4 opt||1,1|N,0.0378050809,-0.0000001082,-0.037 15692|H,0.5879517168,-0.8637564106,-0.1188442731|H,-0.3698141736,0.058 6627402,0.9040201666|H,0.6478050401,0.8109631413,-0.1973060771|H,-0.71 47222597,-0.0058699036,-0.7364974964||Version=EM64W-G09RevD.01|State=1 -A1|HF=-56.9058646|RMSD=2.322e-010|RMSF=8.246e-007|ZeroPoint=0.0496493 |Thermal=0.0525006|Dipole=0.,0.,0.|DipoleDeriv=-0.3147224,0.,0.,0.,-0. 3147224,0.,0.,0.,-0.3147224,0.3241998,-0.0433291,-0.0040977,-0.0433291 ,0.3646312,0.0064336,-0.0040977,0.0064336,0.2972109,0.3117527,-0.00218 04,-0.0349813,-0.0021804,0.2969162,0.0050344,-0.0349813,0.0050344,0.37 73729,0.3305313,0.0451067,-0.0089077,0.0451067,0.3565694,-0.0118423,-0 .0089077,-0.0118423,0.2989411,0.3482387,0.0004028,0.0479867,0.0004028, 0.2966056,0.0003743,0.0479867,0.0003743,0.3411976|Polar=7.458259,0.,7. 458259,0.,0.,7.458259|PG=TD [O(N1),4C3(H1)]|NImag=0||0.71133344,0.,0.7 1133344,0.,0.,0.71133344,-0.16178096,0.15522417,0.01467989,0.16264232, 0.15522417,-0.30662436,-0.02304813,-0.16794008,0.31935124,0.01467989,- 0.02304813,-0.06509476,-0.01588247,0.02493623,0.05803563,-0.11718995,0 .00781102,0.12531864,-0.00700307,-0.00193260,0.01770109,0.11439843,0.0 0781102,-0.06403918,-0.01803533,0.01047144,0.00241955,-0.03187908,-0.0 0845089,0.05689357,0.12531864,-0.01803533,-0.35227095,-0.00109006,-0.0 0053429,0.00240715,-0.13558470,0.01951278,0.36873719,-0.18446346,-0.16 159229,0.03191127,0.01806530,0.01732358,-0.00472278,-0.00749884,-0.009 70936,-0.00011002,0.18718296,-0.16159229,-0.27774360,0.04242438,-0.020 41634,-0.01987996,0.00502891,0.00449968,0.00587089,0.00027098,0.174829 87,0.28810458,0.03191127,0.04242438,-0.07129302,-0.00323821,-0.0029056 6,-0.00036171,0.01962557,0.03023884,-0.00054842,-0.03452543,-0.0458997 7,0.06474165,-0.24789907,-0.00144290,-0.17190981,-0.01192359,-0.002675 08,-0.01177574,0.01729343,-0.00012220,0.01146614,-0.01328596,0.0026790 8,-0.01377319,0.25581520,-0.00144290,-0.06292631,-0.00134092,0.0226608 1,0.00473353,0.02496208,-0.00192721,-0.00114483,-0.00121413,-0.0208518 0,0.00364808,-0.02385779,0.00156110,0.05568953,-0.17190981,-0.00134092 ,-0.22267470,0.00553085,0.00155186,0.00501370,-0.02706060,0.00016279,- 0.01832497,0.00744696,-0.00182449,0.00746151,0.18599260,0.00145076,0.2 2852446||0.,0.,0.,0.00000086,-0.00000134,-0.00000013,-0.00000063,0.000 00009,0.00000146,0.00000095,0.00000126,-0.00000025,-0.00000117,0.,-0.0 0000109|||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 09:36:35 2019.