Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6612. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 28-Feb-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_NH3 .chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.42222 -0.57778 0. H -1.0889 -1.52059 0. H -1.08888 -0.10638 0.8165 H -1.08888 -0.10638 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.422222 -0.577778 0.000000 2 1 0 -1.088900 -1.520591 0.000000 3 1 0 -1.088883 -0.106378 0.816497 4 1 0 -1.088883 -0.106378 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520252 311.9520252 188.0456771 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848826733 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.82D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5566415546 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 1 1 N 1S 0.99270 -0.20210 0.00000 0.00000 -0.06602 2 2S 0.03471 0.41624 0.00000 0.00000 0.14016 3 2PX 0.00000 0.00000 0.47990 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47990 0.00000 5 2PZ -0.00130 -0.09535 0.00000 0.00000 0.56513 6 3S 0.00407 0.41059 0.00000 0.00000 0.30190 7 3PX 0.00000 0.00000 0.22698 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22698 0.00000 9 3PZ 0.00023 -0.04157 0.00000 0.00000 0.47463 10 4XX -0.00800 -0.00736 0.00000 -0.01253 0.00336 11 4YY -0.00800 -0.00736 0.00000 0.01253 0.00336 12 4ZZ -0.00820 -0.01280 0.00000 0.00000 -0.03300 13 4XY 0.00000 0.00000 -0.01447 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02648 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02648 0.00000 16 2 H 1S 0.00012 0.14915 0.00000 0.28493 -0.05605 17 2S -0.00047 0.02004 0.00000 0.19990 -0.05670 18 3PX 0.00000 0.00000 0.01294 0.00000 0.00000 19 3PY 0.00023 -0.01871 0.00000 -0.00770 0.00401 20 3PZ -0.00005 0.00446 0.00000 0.00622 0.01644 21 3 H 1S 0.00012 0.14915 -0.24676 -0.14247 -0.05605 22 2S -0.00047 0.02004 -0.17312 -0.09995 -0.05670 23 3PX -0.00020 0.01620 -0.00254 -0.00894 -0.00347 24 3PY -0.00012 0.00935 -0.00894 0.00778 -0.00200 25 3PZ -0.00005 0.00446 -0.00539 -0.00311 0.01644 26 4 H 1S 0.00012 0.14915 0.24676 -0.14247 -0.05605 27 2S -0.00047 0.02004 0.17312 -0.09995 -0.05670 28 3PX 0.00020 -0.01620 -0.00254 0.00894 0.00347 29 3PY -0.00012 0.00935 0.00894 0.00778 -0.00200 30 3PZ -0.00005 0.00446 0.00539 -0.00311 0.01644 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 1 1 N 1S -0.13160 0.00000 0.00000 0.00000 0.00000 2 2S 0.17383 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.40686 0.00000 -0.36035 0.00000 4 2PY 0.00000 0.00000 -0.40686 0.00000 -0.36035 5 2PZ -0.16578 0.00000 0.00000 0.00000 0.00000 6 3S 1.87732 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.04354 0.00000 1.19251 0.00000 8 3PY 0.00000 0.00000 -1.04354 0.00000 1.19251 9 3PZ -0.40809 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04051 0.00000 -0.00508 0.00000 0.12194 11 4YY -0.04051 0.00000 0.00508 0.00000 -0.12194 12 4ZZ -0.03528 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00587 0.00000 0.14080 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.07206 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.07206 16 2 H 1S -0.05297 0.00000 0.09154 0.00000 -0.75819 17 2S -0.93594 0.00000 1.69399 0.00000 0.02748 18 3PX 0.00000 0.00836 0.00000 0.06002 0.00000 19 3PY -0.00876 0.00000 -0.00028 0.00000 0.00801 20 3PZ 0.00208 0.00000 -0.00467 0.00000 0.01522 21 3 H 1S -0.05297 0.07928 -0.04577 0.65661 0.37910 22 2S -0.93594 1.46704 -0.84700 -0.02380 -0.01374 23 3PX 0.00758 0.00230 0.00350 0.02102 -0.02252 24 3PY 0.00438 -0.00350 -0.00634 -0.02252 0.04702 25 3PZ 0.00208 -0.00404 0.00233 -0.01318 -0.00761 26 4 H 1S -0.05297 -0.07928 -0.04577 -0.65661 0.37910 27 2S -0.93594 -1.46704 -0.84700 0.02380 -0.01374 28 3PX -0.00758 0.00230 -0.00350 0.02102 0.02252 29 3PY 0.00438 0.00350 -0.00634 0.02252 0.04702 30 3PZ 0.00208 0.00404 0.00233 0.01318 -0.00761 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 1 1 N 1S 0.01159 0.07974 0.00000 0.00000 -0.06844 2 2S -0.11510 -0.45671 0.00000 0.00000 -1.59671 3 2PX 0.00000 0.00000 -0.87583 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.87583 0.00000 5 2PZ -0.97235 0.07040 0.00000 0.00000 0.14079 6 3S -0.15941 0.50497 0.00000 0.00000 4.13534 7 3PX 0.00000 0.00000 1.55166 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.55166 0.00000 9 3PZ 1.11999 0.11001 0.00000 0.00000 -0.62772 10 4XX -0.07204 0.12307 0.00000 0.16874 -0.35405 11 4YY -0.07204 0.12307 0.00000 -0.16874 -0.35405 12 4ZZ -0.03556 -0.20681 0.00000 0.00000 -0.10276 13 4XY 0.00000 0.00000 -0.19484 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12224 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.12224 0.00000 16 2 H 1S 0.02290 0.67329 0.00000 -0.46861 -0.19679 17 2S 0.17072 -0.48392 0.00000 1.60827 -0.87167 18 3PX 0.00000 0.00000 -0.04014 0.00000 0.00000 19 3PY -0.04609 0.11414 0.00000 -0.16261 0.00744 20 3PZ 0.00118 0.01334 0.00000 0.07025 -0.06660 21 3 H 1S 0.02290 0.67329 -0.40583 0.23430 -0.19679 22 2S 0.17072 -0.48392 1.39280 -0.80413 -0.87167 23 3PX 0.03991 -0.09885 0.11193 -0.08780 -0.00644 24 3PY 0.02304 -0.05707 0.08780 -0.01055 -0.00372 25 3PZ 0.00118 0.01334 0.06084 -0.03513 -0.06660 26 4 H 1S 0.02290 0.67329 0.40583 0.23430 -0.19679 27 2S 0.17072 -0.48392 -1.39280 -0.80413 -0.87167 28 3PX -0.03991 0.09885 0.11193 0.08780 0.00644 29 3PY 0.02304 -0.05707 -0.08780 -0.01055 -0.00372 30 3PZ 0.00118 0.01334 -0.06084 -0.03513 -0.06660 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 1 1 N 1S 0.00000 0.00000 -0.06296 0.00000 0.00000 2 2S 0.00000 0.00000 -0.59179 0.00000 0.00000 3 2PX 0.01900 0.00000 0.00000 0.00000 -0.13708 4 2PY 0.00000 0.01900 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00651 0.00000 0.00000 6 3S 0.00000 0.00000 1.79253 0.00000 0.00000 7 3PX 0.15774 0.00000 0.00000 0.00000 0.79392 8 3PY 0.00000 0.15774 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.57914 0.00000 0.00000 10 4XX 0.00000 -0.32101 0.27520 0.00000 0.00000 11 4YY 0.00000 0.32101 0.27520 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.89515 0.00000 0.00000 13 4XY -0.37067 0.00000 0.00000 0.00000 -0.46957 14 4XZ 0.55268 0.00000 0.00000 0.00000 -0.21344 15 4YZ 0.00000 0.55268 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.08017 -0.45947 0.00000 0.00000 17 2S 0.00000 -0.03143 -0.24967 0.00000 0.00000 18 3PX -0.24453 0.00000 0.00000 0.58716 -0.38762 19 3PY 0.00000 0.08889 -0.01409 0.00000 0.00000 20 3PZ 0.00000 0.29341 0.24251 0.00000 0.00000 21 3 H 1S 0.06943 0.04009 -0.45947 0.00000 0.49428 22 2S 0.02722 0.01572 -0.24967 0.00000 0.06568 23 3PX 0.00553 0.14437 0.01220 -0.29358 -0.40785 24 3PY 0.14437 -0.16118 0.00704 0.50850 -0.01168 25 3PZ -0.25410 -0.14671 0.24251 0.00000 0.30233 26 4 H 1S -0.06943 0.04009 -0.45947 0.00000 -0.49428 27 2S -0.02722 0.01572 -0.24967 0.00000 -0.06568 28 3PX 0.00553 -0.14437 -0.01220 -0.29358 -0.40785 29 3PY -0.14437 -0.16118 0.00704 -0.50850 0.01168 30 3PZ 0.25410 -0.14671 0.24251 0.00000 -0.30233 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 1 1 N 1S 0.00000 0.00000 0.00000 0.00733 0.00000 2 2S 0.00000 0.00000 0.00000 -0.07120 0.00000 3 2PX 0.00000 0.18295 0.00000 0.00000 0.00000 4 2PY -0.13708 0.00000 0.18295 0.00000 -0.05372 5 2PZ 0.00000 0.00000 0.00000 -0.13538 0.00000 6 3S 0.00000 0.00000 0.00000 0.24741 0.00000 7 3PX 0.00000 0.04880 0.00000 0.00000 0.00000 8 3PY 0.79392 0.00000 0.04880 0.00000 -0.46181 9 3PZ 0.00000 0.00000 0.00000 -0.44849 0.00000 10 4XX -0.40666 0.00000 0.35231 -0.26233 -0.61590 11 4YY 0.40666 0.00000 -0.35231 -0.26233 0.61590 12 4ZZ 0.00000 0.00000 0.00000 0.72763 0.00000 13 4XY 0.00000 0.40682 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.62807 0.00000 0.00000 0.00000 15 4YZ -0.21344 0.00000 0.62807 0.00000 0.62159 16 2 H 1S -0.57075 0.00000 0.33698 -0.02511 0.04377 17 2S -0.07584 0.00000 -0.27007 -0.10654 0.25999 18 3PX 0.00000 -0.30123 0.00000 0.00000 0.00000 19 3PY -0.41460 0.00000 0.06784 0.29516 -0.20069 20 3PZ -0.34910 0.00000 -0.61244 0.56491 -0.37787 21 3 H 1S 0.28538 -0.29184 -0.16849 -0.02511 -0.02189 22 2S 0.03792 0.23389 0.13503 -0.10654 -0.12999 23 3PX -0.01168 -0.02443 0.15981 -0.25561 -0.43660 24 3PY -0.39437 0.15981 -0.20896 -0.14758 0.55553 25 3PZ 0.17455 0.53039 0.30622 0.56491 0.18893 26 4 H 1S 0.28538 0.29184 -0.16849 -0.02511 -0.02189 27 2S 0.03792 -0.23389 0.13503 -0.10654 -0.12999 28 3PX 0.01168 -0.02443 -0.15981 0.25561 0.43660 29 3PY -0.39437 -0.15981 -0.20896 -0.14758 0.55553 30 3PZ 0.17455 -0.53039 0.30622 0.56491 0.18893 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 1 1 N 1S 0.00000 -0.21549 0.00000 0.00000 -0.42849 2 2S 0.00000 0.85058 0.00000 0.00000 0.79983 3 2PX -0.05372 0.00000 0.00000 -0.92747 0.00000 4 2PY 0.00000 0.00000 0.92747 0.00000 0.00000 5 2PZ 0.00000 -0.36289 0.00000 0.00000 0.37637 6 3S 0.00000 2.09505 0.00000 0.00000 2.52975 7 3PX -0.46181 0.00000 0.00000 -0.94328 0.00000 8 3PY 0.00000 0.00000 0.94328 0.00000 0.00000 9 3PZ 0.00000 -0.32369 0.00000 0.00000 -0.14880 10 4XX 0.00000 -0.12208 -0.93444 0.00000 -1.82255 11 4YY 0.00000 -0.12208 0.93444 0.00000 -1.82255 12 4ZZ 0.00000 -0.85315 0.00000 0.00000 -1.26003 13 4XY -0.71119 0.00000 0.00000 1.07900 0.00000 14 4XZ 0.62159 0.00000 0.00000 0.74519 0.00000 15 4YZ 0.00000 0.00000 -0.74519 0.00000 0.00000 16 2 H 1S 0.00000 -0.43143 -1.09144 0.00000 0.50519 17 2S 0.00000 -0.46149 -0.63324 0.00000 -0.38315 18 3PX 0.80760 0.00000 0.00000 -0.02520 0.00000 19 3PY 0.00000 0.66939 1.14984 0.00000 -0.49756 20 3PZ 0.00000 -0.26957 -0.40615 0.00000 0.25206 21 3 H 1S -0.03791 -0.43143 0.54572 -0.94521 0.50519 22 2S -0.22515 -0.46149 0.31662 -0.54840 -0.38315 23 3PX 0.05138 -0.57970 0.48698 -0.86868 0.43090 24 3PY -0.43660 -0.33469 0.30636 -0.48698 0.24878 25 3PZ 0.32724 -0.26957 0.20307 -0.35173 0.25206 26 4 H 1S 0.03791 -0.43143 0.54572 0.94521 0.50519 27 2S 0.22515 -0.46149 0.31662 0.54840 -0.38315 28 3PX 0.05138 0.57970 -0.48698 -0.86868 -0.43090 29 3PY 0.43660 -0.33469 0.30636 0.48698 0.24878 30 3PZ -0.32724 -0.26957 0.20307 0.35173 0.25206 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.11783 0.38821 3 2PX 0.00000 0.00000 0.46060 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ -0.03866 0.07895 0.00000 0.00000 0.65694 6 3S -0.19774 0.42672 0.00000 0.00000 0.26292 7 3PX 0.00000 0.00000 0.21785 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21785 0.00000 9 3PZ -0.04541 0.09847 0.00000 0.00000 0.54438 10 4XX -0.01336 -0.00574 0.00000 -0.01203 0.00522 11 4YY -0.01336 -0.00574 0.00000 0.01203 0.00522 12 4ZZ -0.00675 -0.02047 0.00000 0.00000 -0.03484 13 4XY 0.00000 0.00000 -0.01389 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02541 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02541 0.00000 16 2 H 1S -0.05266 0.10846 0.00000 0.27348 -0.09179 17 2S -0.00155 0.00076 0.00000 0.19187 -0.06790 18 3PX 0.00000 0.00000 0.01242 0.00000 0.00000 19 3PY 0.00749 -0.01444 0.00000 -0.00739 0.00810 20 3PZ -0.00407 0.00832 0.00000 0.00597 0.01773 21 3 H 1S -0.05266 0.10846 -0.23684 -0.13674 -0.09179 22 2S -0.00155 0.00076 -0.16616 -0.09593 -0.06790 23 3PX -0.00649 0.01250 -0.00244 -0.00858 -0.00701 24 3PY -0.00375 0.00722 -0.00858 0.00747 -0.00405 25 3PZ -0.00407 0.00832 -0.00517 -0.00299 0.01773 26 4 H 1S -0.05266 0.10846 0.23684 -0.13674 -0.09179 27 2S -0.00155 0.00076 0.16616 -0.09593 -0.06790 28 3PX 0.00649 -0.01250 -0.00244 0.00858 0.00701 29 3PY -0.00375 0.00722 0.00858 0.00747 -0.00405 30 3PZ -0.00407 0.00832 0.00517 -0.00299 0.01773 6 7 8 9 10 6 3S 0.51950 7 3PX 0.00000 0.10304 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.25245 0.00000 0.00000 0.45400 10 4XX -0.00408 0.00000 -0.00569 0.00380 0.00057 11 4YY -0.00408 0.00000 0.00569 0.00380 -0.00006 12 4ZZ -0.03050 0.00000 0.00000 -0.03026 0.00010 13 4XY 0.00000 -0.00657 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01202 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01202 0.00000 0.00066 16 2 H 1S 0.08864 0.00000 0.12935 -0.06560 -0.00971 17 2S -0.01778 0.00000 0.09075 -0.05549 -0.00568 18 3PX 0.00000 0.00588 0.00000 0.00000 0.00000 19 3PY -0.01294 0.00000 -0.00350 0.00536 0.00049 20 3PZ 0.01359 0.00000 0.00283 0.01523 -0.00011 21 3 H 1S 0.08864 -0.11202 -0.06467 -0.06560 0.00100 22 2S -0.01778 -0.07859 -0.04537 -0.05549 0.00184 23 3PX 0.01121 -0.00115 -0.00406 -0.00464 -0.00003 24 3PY 0.00647 -0.00406 0.00353 -0.00268 -0.00034 25 3PZ 0.01359 -0.00245 -0.00141 0.01523 0.00012 26 4 H 1S 0.08864 0.11202 -0.06467 -0.06560 0.00100 27 2S -0.01778 0.07859 -0.04537 -0.05549 0.00184 28 3PX -0.01121 -0.00115 0.00406 0.00464 0.00003 29 3PY 0.00647 0.00406 0.00353 -0.00268 -0.00034 30 3PZ 0.01359 0.00245 -0.00141 0.01523 0.00012 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00010 0.00264 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00077 0.00140 15 4YZ -0.00066 0.00000 0.00000 0.00000 0.00140 16 2 H 1S 0.00457 -0.00012 0.00000 0.00000 -0.01509 17 2S 0.00434 0.00324 0.00000 0.00000 -0.01059 18 3PX 0.00000 0.00000 -0.00037 -0.00069 0.00000 19 3PY 0.00011 0.00021 0.00000 0.00000 0.00041 20 3PZ 0.00020 -0.00120 0.00000 0.00000 -0.00033 21 3 H 1S -0.00614 -0.00012 0.00714 0.01307 0.00754 22 2S -0.00317 0.00324 0.00501 0.00917 0.00529 23 3PX -0.00048 -0.00018 0.00007 0.00013 0.00047 24 3PY 0.00005 -0.00011 0.00026 0.00047 -0.00041 25 3PZ -0.00003 -0.00120 0.00016 0.00029 0.00016 26 4 H 1S -0.00614 -0.00012 -0.00714 -0.01307 0.00754 27 2S -0.00317 0.00324 -0.00501 -0.00917 0.00529 28 3PX 0.00048 0.00018 0.00007 0.00013 -0.00047 29 3PY 0.00005 -0.00011 -0.00026 -0.00047 -0.00041 30 3PZ -0.00003 -0.00120 -0.00016 -0.00029 0.00016 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.12625 0.08716 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.01042 -0.00428 0.00000 0.00085 20 3PZ 0.00303 0.00080 0.00000 -0.00013 0.00066 21 3 H 1S -0.03041 -0.04462 -0.00639 -0.00384 -0.00228 22 2S -0.04462 -0.03273 -0.00448 0.00034 -0.00293 23 3PX 0.00013 -0.00253 -0.00007 -0.00050 -0.00008 24 3PY 0.00745 0.00371 -0.00023 -0.00049 0.00011 25 3PZ -0.00228 -0.00293 -0.00014 0.00001 0.00054 26 4 H 1S -0.03041 -0.04462 0.00639 -0.00384 -0.00228 27 2S -0.04462 -0.03273 0.00448 0.00034 -0.00293 28 3PX -0.00013 0.00253 -0.00007 0.00050 0.00008 29 3PY 0.00745 0.00371 0.00023 -0.00049 0.00011 30 3PZ -0.00228 -0.00293 0.00014 0.00001 0.00054 21 22 23 24 25 21 3 H 1S 0.21315 22 2S 0.12625 0.08716 23 3PX 0.00902 0.00371 0.00072 24 3PY 0.00521 0.00214 0.00022 0.00046 25 3PZ 0.00303 0.00080 0.00011 0.00007 0.00066 26 4 H 1S -0.03041 -0.04462 0.00652 -0.00361 -0.00228 27 2S -0.04462 -0.03273 0.00195 -0.00405 -0.00293 28 3PX -0.00652 -0.00195 -0.00070 -0.00013 -0.00006 29 3PY -0.00361 -0.00405 0.00013 0.00014 -0.00013 30 3PZ -0.00228 -0.00293 0.00006 -0.00013 0.00054 26 27 28 29 30 26 4 H 1S 0.21315 27 2S 0.12625 0.08716 28 3PX -0.00902 -0.00371 0.00072 29 3PY 0.00521 0.00214 -0.00022 0.00046 30 3PZ 0.00303 0.00080 -0.00011 0.00007 0.00066 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.02618 0.38821 3 2PX 0.00000 0.00000 0.46060 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.65694 6 3S -0.03399 0.33093 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11313 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28269 10 4XX -0.00067 -0.00365 0.00000 0.00000 0.00000 11 4YY -0.00067 -0.00365 0.00000 0.00000 0.00000 12 4ZZ -0.00034 -0.01302 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 -0.00193 0.02934 0.00000 0.08656 0.01027 17 2S -0.00013 0.00033 0.00000 0.03524 0.00441 18 3PX 0.00000 0.00000 0.00195 0.00000 0.00000 19 3PY -0.00041 0.00452 0.00000 0.00243 0.00139 20 3PZ -0.00008 0.00092 0.00000 0.00103 0.00171 21 3 H 1S -0.00193 0.02934 0.06492 0.02164 0.01027 22 2S -0.00013 0.00033 0.02643 0.00881 0.00441 23 3PX -0.00031 0.00339 0.00051 0.00180 0.00104 24 3PY -0.00010 0.00113 0.00180 0.00026 0.00035 25 3PZ -0.00008 0.00092 0.00077 0.00026 0.00171 26 4 H 1S -0.00193 0.02934 0.06492 0.02164 0.01027 27 2S -0.00013 0.00033 0.02643 0.00881 0.00441 28 3PX -0.00031 0.00339 0.00051 0.00180 0.00104 29 3PY -0.00010 0.00113 0.00180 0.00026 0.00035 30 3PZ -0.00008 0.00092 0.00077 0.00026 0.00171 6 7 8 9 10 6 3S 0.51950 7 3PX 0.00000 0.10304 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.00000 0.00000 0.00000 0.45400 10 4XX -0.00273 0.00000 0.00000 0.00000 0.00057 11 4YY -0.00273 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.02044 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03672 0.00000 0.06772 0.01214 -0.00146 17 2S -0.01264 0.00000 0.04574 0.00989 -0.00218 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00262 0.00000 0.00011 0.00053 -0.00007 20 3PZ 0.00097 0.00000 0.00028 0.00323 -0.00001 21 3 H 1S 0.03672 0.05079 0.01693 0.01214 0.00040 22 2S -0.01264 0.03430 0.01143 0.00989 0.00080 23 3PX 0.00196 -0.00004 0.00049 0.00040 -0.00001 24 3PY 0.00065 0.00049 0.00063 0.00013 -0.00010 25 3PZ 0.00097 0.00021 0.00007 0.00323 0.00003 26 4 H 1S 0.03672 0.05079 0.01693 0.01214 0.00040 27 2S -0.01264 0.03430 0.01143 0.00989 0.00080 28 3PX 0.00196 -0.00004 0.00049 0.00040 -0.00001 29 3PY 0.00065 0.00049 0.00063 0.00013 -0.00010 30 3PZ 0.00097 0.00021 0.00007 0.00323 0.00003 11 12 13 14 15 11 4YY 0.00057 12 4ZZ 0.00003 0.00264 13 4XY 0.00000 0.00000 0.00042 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00140 16 2 H 1S 0.00221 -0.00002 0.00000 0.00000 0.00308 17 2S 0.00196 0.00127 0.00000 0.00000 0.00043 18 3PX 0.00000 0.00000 -0.00013 0.00008 0.00000 19 3PY -0.00003 -0.00005 0.00000 0.00000 0.00010 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00007 21 3 H 1S -0.00143 -0.00002 0.00179 0.00231 0.00077 22 2S -0.00127 0.00127 0.00025 0.00032 0.00011 23 3PX -0.00012 -0.00003 0.00002 0.00002 0.00007 24 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 25 3PZ 0.00000 0.00008 0.00002 -0.00005 -0.00002 26 4 H 1S -0.00143 -0.00002 0.00179 0.00231 0.00077 27 2S -0.00127 0.00127 0.00025 0.00032 0.00011 28 3PX -0.00012 -0.00003 0.00002 0.00002 0.00007 29 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 30 3PZ 0.00000 0.00008 0.00002 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.08311 0.08716 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00085 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 21 3 H 1S -0.00101 -0.00842 0.00013 0.00013 0.00000 22 2S -0.00842 -0.01519 0.00027 -0.00003 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00025 0.00038 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00101 -0.00842 0.00013 0.00013 0.00000 27 2S -0.00842 -0.01519 0.00027 -0.00003 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00025 0.00038 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21315 22 2S 0.08311 0.08716 23 3PX 0.00000 0.00000 0.00072 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 26 4 H 1S -0.00101 -0.00842 0.00026 0.00000 0.00000 27 2S -0.00842 -0.01519 0.00023 0.00000 0.00000 28 3PX 0.00026 0.00023 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21315 27 2S 0.08311 0.08716 28 3PX 0.00000 0.00000 0.00072 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 N 1S 1.99184 2 2S 0.77795 3 2PX 0.76453 4 2PY 0.76453 5 2PZ 0.99296 6 3S 0.87352 7 3PX 0.38911 8 3PY 0.38911 9 3PZ 0.81404 10 4XX -0.00795 11 4YY -0.00795 12 4ZZ -0.02726 13 4XY 0.00440 14 4XZ 0.00683 15 4YZ 0.00683 16 2 H 1S 0.52253 17 2S 0.20783 18 3PX 0.00448 19 3PY 0.01224 20 3PZ 0.00876 21 3 H 1S 0.52253 22 2S 0.20783 23 3PX 0.01030 24 3PY 0.00642 25 3PZ 0.00876 26 4 H 1S 0.52253 27 2S 0.20783 28 3PX 0.01030 29 3PY 0.00642 30 3PZ 0.00876 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677945 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732469 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.7940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6447 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9781 YY= -5.9781 ZZ= -8.8082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9434 YY= 0.9434 ZZ= -1.8868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8292 ZZZ= -1.4591 XYY= 0.0000 XXY= -0.8292 XXZ= -0.7682 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7682 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148 XXYZ= 0.2765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488267327D+01 E-N=-1.560985990142D+02 KE= 5.610338643206D+01 Symmetry A' KE= 5.345703831747D+01 Symmetry A" KE= 2.646348114596D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.296929 21.959020 2 (A1)--O -0.843751 1.829393 3 (E)--O -0.458704 1.323174 4 (E)--O -0.458704 1.323174 5 (A1)--O -0.242938 1.616933 6 (A1)--V 0.086375 1.023429 7 (E)--V 0.176879 1.023753 8 (E)--V 0.176879 1.023753 9 (E)--V 0.684444 1.659692 10 (E)--V 0.684444 1.659692 11 (A1)--V 0.716492 2.717183 12 (A1)--V 0.874509 2.526584 13 (E)--V 0.888267 2.917013 14 (E)--V 0.888267 2.917013 15 (A1)--V 1.114176 2.072682 16 (E)--V 1.432134 2.431233 17 (E)--V 1.432134 2.431233 18 (A1)--V 1.900501 2.947845 19 (A2)--V 2.083789 2.915823 20 (E)--V 2.220447 3.229441 21 (E)--V 2.220447 3.229441 22 (E)--V 2.427178 3.475941 23 (E)--V 2.427178 3.475941 24 (A1)--V 2.727331 3.660115 25 (E)--V 3.011369 3.992536 26 (E)--V 3.011369 3.992536 27 (A1)--V 3.269871 5.991650 28 (E)--V 3.440467 5.485064 29 (E)--V 3.440467 5.485064 30 (A1)--V 3.943524 8.677575 Total kinetic energy from orbitals= 5.610338643206D+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: Title Card Required Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99981 -14.15881 2 N 1 S Val( 2S) 1.49012 -0.55578 3 N 1 S Ryd( 3S) 0.00035 1.18834 4 N 1 S Ryd( 4S) 0.00000 3.74439 5 N 1 px Val( 2p) 1.37623 -0.15573 6 N 1 px Ryd( 3p) 0.00178 0.77777 7 N 1 py Val( 2p) 1.37623 -0.15573 8 N 1 py Ryd( 3p) 0.00178 0.77777 9 N 1 pz Val( 2p) 1.87546 -0.21248 10 N 1 pz Ryd( 3p) 0.00583 0.72904 11 N 1 dxy Ryd( 3d) 0.00019 2.50383 12 N 1 dxz Ryd( 3d) 0.00129 2.23317 13 N 1 dyz Ryd( 3d) 0.00129 2.23317 14 N 1 dx2y2 Ryd( 3d) 0.00019 2.50383 15 N 1 dz2 Ryd( 3d) 0.00164 2.14811 16 H 2 S Val( 1S) 0.62045 0.16039 17 H 2 S Ryd( 2S) 0.00071 0.55950 18 H 2 px Ryd( 2p) 0.00028 2.35152 19 H 2 py Ryd( 2p) 0.00052 3.00069 20 H 2 pz Ryd( 2p) 0.00064 2.38691 21 H 3 S Val( 1S) 0.62045 0.16039 22 H 3 S Ryd( 2S) 0.00071 0.55950 23 H 3 px Ryd( 2p) 0.00046 2.83839 24 H 3 py Ryd( 2p) 0.00034 2.51381 25 H 3 pz Ryd( 2p) 0.00064 2.38691 26 H 4 S Val( 1S) 0.62045 0.16039 27 H 4 S Ryd( 2S) 0.00071 0.55950 28 H 4 px Ryd( 2p) 0.00046 2.83839 29 H 4 py Ryd( 2p) 0.00034 2.51381 30 H 4 pz Ryd( 2p) 0.00064 2.38691 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13220 1.99981 6.11805 0.01434 8.13220 H 2 0.37740 0.00000 0.62045 0.00214 0.62260 H 3 0.37740 0.00000 0.62045 0.00214 0.62260 H 4 0.37740 0.00000 0.62045 0.00214 0.62260 ======================================================================= * Total * 0.00000 1.99981 7.97941 0.02078 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9907% of 2) Valence 7.97941 ( 99.7426% of 8) Natural Minimal Basis 9.97922 ( 99.7922% of 10) Natural Rydberg Basis 0.02078 ( 0.2078% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.63)3p( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99513 0.00487 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.991% of 2) Valence Lewis 7.99532 ( 99.941% of 8) ================== ============================ Total Lewis 9.99513 ( 99.951% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00486 ( 0.049% of 10) ================== ============================ Total non-Lewis 0.00487 ( 0.049% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99925) BD ( 1) N 1 - H 2 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.0000 0.0000 0.8155 0.0294 -0.2489 0.0021 0.0000 0.0000 -0.0250 -0.0095 -0.0021 ( 31.06%) 0.5573* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0285 0.0056 2. (1.99925) BD ( 1) N 1 - H 3 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 -0.7063 -0.0254 -0.4078 -0.0147 -0.2489 0.0021 0.0082 0.0216 0.0125 0.0047 -0.0021 ( 31.06%) 0.5573* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0247 0.0143 0.0056 3. (1.99925) BD ( 1) N 1 - H 4 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.7063 0.0254 -0.4078 -0.0147 -0.2489 0.0021 -0.0082 -0.0216 0.0125 0.0047 -0.0021 ( 31.06%) 0.5573* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0247 0.0143 0.0056 4. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99756) LP ( 1) N 1 s( 18.55%)p 4.39( 81.37%)d 0.00( 0.08%) 0.0001 0.4305 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 -0.0539 0.0000 0.0000 0.0000 0.0000 -0.0285 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.04%)p99.99( 99.96%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 2.40( 0.06%)d99.99( 99.92%) 16. (0.00093) RY*( 1) H 2 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.0000 0.0109 -0.6446 17. (0.00041) RY*( 2) H 2 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 0.0000 0.1495 0.7569 18. (0.00028) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 1.18%)p83.82( 98.82%) 20. (0.00093) RY*( 1) H 3 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 -0.0094 -0.0054 -0.6446 21. (0.00041) RY*( 2) H 3 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.1295 -0.0748 0.7569 22. (0.00028) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 1.18%)p83.82( 98.82%) 24. (0.00093) RY*( 1) H 4 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.0094 -0.0054 -0.6446 25. (0.00041) RY*( 2) H 4 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 0.1295 -0.0748 0.7569 26. (0.00028) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 1.18%)p83.82( 98.82%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 2 s( 99.92%)p 0.00( 0.08%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 3 s( 99.92%)p 0.00( 0.08%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 4 s( 99.92%)p 0.00( 0.08%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 109.5 90.0 106.3 90.0 3.2 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 106.3 210.0 3.2 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 106.3 330.0 3.2 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.03 1.65 0.037 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.64 1.88 0.031 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.03 1.65 0.037 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.64 1.88 0.031 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.03 1.65 0.037 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.64 1.88 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99925 -0.61648 2. BD ( 1) N 1 - H 3 1.99925 -0.61648 3. BD ( 1) N 1 - H 4 1.99925 -0.61648 4. CR ( 1) N 1 1.99981 -14.15847 5. LP ( 1) N 1 1.99756 -0.28730 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.18800 7. RY*( 2) N 1 0.00000 3.74439 8. RY*( 3) N 1 0.00000 0.77521 9. RY*( 4) N 1 0.00000 0.77521 10. RY*( 5) N 1 0.00000 0.73189 11. RY*( 6) N 1 0.00000 2.50136 12. RY*( 7) N 1 0.00000 2.23005 13. RY*( 8) N 1 0.00000 2.22985 14. RY*( 9) N 1 0.00000 2.50156 15. RY*( 10) N 1 0.00000 2.14854 16. RY*( 1) H 2 0.00093 1.36323 17. RY*( 2) H 2 0.00041 1.59346 18. RY*( 3) H 2 0.00028 2.35152 19. RY*( 4) H 2 0.00000 2.98142 20. RY*( 1) H 3 0.00093 1.36323 21. RY*( 2) H 3 0.00041 1.59346 22. RY*( 3) H 3 0.00028 2.35152 23. RY*( 4) H 3 0.00000 2.98142 24. RY*( 1) H 4 0.00093 1.36323 25. RY*( 2) H 4 0.00041 1.59346 26. RY*( 3) H 4 0.00028 2.35152 27. RY*( 4) H 4 0.00000 2.98142 28. BD*( 1) N 1 - H 2 0.00000 0.52605 29. BD*( 1) N 1 - H 3 0.00000 0.52605 30. BD*( 1) N 1 - H 4 0.00000 0.52605 ------------------------------- Total Lewis 9.99513 ( 99.9513%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00486 ( 0.0486%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.019937667 0.000000240 0.000000000 2 1 0.006645767 -0.010141038 -0.000000001 3 1 0.006645950 0.005070398 0.008782327 4 1 0.006645950 0.005070400 -0.008782326 ------------------------------------------------------------------- Cartesian Forces: Max 0.019937667 RMS 0.008359282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011776283 RMS 0.008020951 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.35415116D-03 EMin= 5.63503316D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019478 RMS(Int)= 0.00124340 Iteration 2 RMS(Cart)= 0.00078169 RMS(Int)= 0.00088302 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088302 ClnCor: largest displacement from symmetrization is 1.14D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467 R2 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467 R3 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467 A1 1.91063 -0.00042 0.00000 -0.02750 -0.03049 1.88015 A2 1.91063 -0.00294 0.00000 -0.03065 -0.03049 1.88015 A3 1.91063 -0.00294 0.00000 -0.03065 -0.03049 1.88015 D1 -2.09440 0.00411 0.00000 0.07122 0.07057 -2.02382 Item Value Threshold Converged? Maximum Force 0.011776 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.046130 0.001800 NO RMS Displacement 0.020264 0.001200 NO Predicted change in Energy=-6.693284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.446633 -0.577778 0.000000 2 1 0 -1.080805 -1.522628 0.000000 3 1 0 -1.080788 -0.105359 0.818261 4 1 0 -1.080788 -0.105359 -0.818261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013199 0.000000 3 H 1.013199 1.636522 0.000000 4 H 1.013199 1.636522 1.636522 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.109752 2 1 0 0.000000 0.944846 -0.256088 3 1 0 -0.818261 -0.472423 -0.256088 4 1 0 0.818261 -0.472423 -0.256088 --------------------------------------------------------------------- Rotational constants (GHZ): 300.3950857 300.3950857 187.2356610 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9380158411 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.86D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5575581468 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.007509846 0.000000090 0.000000000 2 1 0.002503270 -0.000999971 0.000000000 3 1 0.002503288 0.000499940 0.000865974 4 1 0.002503288 0.000499940 -0.000865974 ------------------------------------------------------------------- Cartesian Forces: Max 0.007509846 RMS 0.002552722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703558 RMS 0.001967802 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.17D-04 DEPred=-6.69D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 5.0454D-01 2.9448D-01 Trust test= 1.37D+00 RLast= 9.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48598 R2 0.00910 0.48598 R3 0.00910 0.00910 0.48598 A1 0.04167 0.04167 0.04167 0.14285 A2 0.03338 0.03338 0.03338 -0.01714 0.14349 A3 0.03338 0.03338 0.03338 -0.01714 -0.01651 D1 0.00949 0.00949 0.00949 0.00253 0.00136 A3 D1 A3 0.14349 D1 0.00136 0.01213 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15225 0.16000 0.47688 0.47688 Eigenvalues --- 0.51175 RFO step: Lambda=-2.09838797D-04 EMin= 3.86339120D-02 Quartic linear search produced a step of 0.54222. Iteration 1 RMS(Cart)= 0.02409428 RMS(Int)= 0.00193186 Iteration 2 RMS(Cart)= 0.00094972 RMS(Int)= 0.00164682 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00164682 ClnCor: largest displacement from symmetrization is 7.42D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91467 0.00184 0.01352 -0.00342 0.01009 1.92476 R2 1.91467 0.00184 0.01352 -0.00342 0.01009 1.92476 R3 1.91467 0.00184 0.01352 -0.00342 0.01009 1.92476 A1 1.88015 -0.00041 -0.01653 -0.01942 -0.03891 1.84124 A2 1.88015 -0.00218 -0.01653 -0.02122 -0.03891 1.84124 A3 1.88015 -0.00218 -0.01653 -0.02122 -0.03891 1.84124 D1 -2.02382 0.00270 0.03827 0.04437 0.07988 -1.94394 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.001968 0.000300 NO Maximum Displacement 0.050243 0.001800 NO RMS Displacement 0.024427 0.001200 NO Predicted change in Energy=-2.139911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.473220 -0.577777 0.000000 2 1 0 -1.071936 -1.513934 0.000000 3 1 0 -1.071920 -0.109706 0.810731 4 1 0 -1.071920 -0.109706 -0.810731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018537 0.000000 3 H 1.018537 1.621463 0.000000 4 H 1.018537 1.621463 1.621463 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.120389 2 1 0 0.000000 0.936152 -0.280907 3 1 0 -0.810731 -0.468076 -0.280907 4 1 0 0.810731 -0.468076 -0.280907 --------------------------------------------------------------------- Rotational constants (GHZ): 292.9238799 292.9238799 190.7296079 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8895444321 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577652330 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000991421 -0.000000012 0.000000000 2 1 -0.000330473 0.000076907 0.000000000 3 1 -0.000330474 -0.000038447 -0.000066600 4 1 -0.000330474 -0.000038447 0.000066600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991421 RMS 0.000332703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349769 RMS 0.000256429 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-04 DEPred=-2.14D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1788D-01 Trust test= 9.68D-01 RLast= 1.06D-01 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48945 R2 0.01256 0.48945 R3 0.01256 0.01256 0.48945 A1 0.05759 0.05759 0.05759 0.13343 A2 0.03708 0.03708 0.03708 -0.02934 0.13673 A3 0.03708 0.03708 0.03708 -0.02934 -0.02327 D1 0.02470 0.02470 0.02470 0.00854 -0.00444 A3 D1 A3 0.13673 D1 -0.00444 0.02870 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04274 0.15086 0.16000 0.47688 0.47688 Eigenvalues --- 0.52248 RFO step: Lambda=-1.24739012D-08 EMin= 4.27386040D-02 Quartic linear search produced a step of -0.10890. Iteration 1 RMS(Cart)= 0.00273016 RMS(Int)= 0.00011268 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00011206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011206 ClnCor: largest displacement from symmetrization is 7.70D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92476 -0.00020 -0.00110 0.00005 -0.00107 1.92368 R2 1.92476 -0.00020 -0.00110 0.00005 -0.00107 1.92368 R3 1.92476 -0.00020 -0.00110 0.00005 -0.00107 1.92368 A1 1.84124 0.00008 0.00424 -0.00015 0.00438 1.84562 A2 1.84124 0.00032 0.00424 0.00013 0.00438 1.84562 A3 1.84124 0.00032 0.00424 0.00013 0.00438 1.84562 D1 -1.94394 -0.00035 -0.00870 0.00006 -0.00851 -1.95245 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000256 0.000300 YES Maximum Displacement 0.005499 0.001800 NO RMS Displacement 0.002719 0.001200 NO Predicted change in Energy=-3.715382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.470310 -0.577777 0.000000 2 1 0 -1.072903 -1.514969 0.000000 3 1 0 -1.072886 -0.109188 0.811628 4 1 0 -1.072886 -0.109188 -0.811628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623256 0.000000 4 H 1.017969 1.623256 1.623256 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119226 2 1 0 0.000000 0.937187 -0.278193 3 1 0 -0.811628 -0.468594 -0.278193 4 1 0 0.811628 -0.468594 -0.278193 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7353691 293.7353691 190.3083677 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945483383 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=991373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577686257 A.U. after 7 cycles NFock= 7 Conv=0.71D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004425 0.000000000 0.000000000 2 1 -0.000001475 0.000004978 0.000000000 3 1 -0.000001475 -0.000002489 -0.000004311 4 1 -0.000001475 -0.000002489 0.000004311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000002893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005159 RMS 0.000003410 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.39D-06 DEPred=-3.72D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3461D-01 3.4656D-02 Trust test= 9.13D-01 RLast= 1.16D-02 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48892 R2 0.01204 0.48892 R3 0.01204 0.01204 0.48892 A1 0.04747 0.04747 0.04747 0.12691 A2 0.03313 0.03313 0.03313 -0.03259 0.13729 A3 0.03313 0.03313 0.03313 -0.03259 -0.02271 D1 0.01692 0.01692 0.01692 0.00477 -0.00854 A3 D1 A3 0.13729 D1 -0.00854 0.02847 ITU= 1 1 1 0 Eigenvalues --- 0.04614 0.15382 0.16000 0.47688 0.47688 Eigenvalues --- 0.52034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00049 -0.00049 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.40D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 R2 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 R3 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 A1 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A2 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A3 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 D1 -1.95245 0.00000 0.00000 0.00001 0.00000 -1.95244 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-7.830079D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7463 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7463 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.470310 -0.577777 0.000000 2 1 0 -1.072903 -1.514969 0.000000 3 1 0 -1.072886 -0.109188 0.811628 4 1 0 -1.072886 -0.109188 -0.811628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623256 0.000000 4 H 1.017969 1.623256 1.623256 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119226 2 1 0 0.000000 0.937187 -0.278193 3 1 0 -0.811628 -0.468594 -0.278193 4 1 0 0.811628 -0.468594 -0.278193 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7353691 293.7353691 190.3083677 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67852 0.67852 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220 Alpha virt. eigenvalues -- 2.24220 2.34643 2.34643 2.79254 2.95071 Alpha virt. eigenvalues -- 2.95071 3.19855 3.42896 3.42896 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16190 3 2PX 0.00000 0.00000 0.00000 0.47878 0.00000 4 2PY 0.00000 0.00000 0.47878 0.00000 0.00000 5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55314 6 3S 0.00385 0.41233 0.00000 0.00000 0.35249 7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000 8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000 15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000 16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06579 17 2S -0.00042 0.02021 0.20977 0.00000 -0.06993 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06579 22 2S -0.00042 0.02021 -0.10489 -0.18167 -0.06993 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06579 27 2S -0.00042 0.02021 -0.10489 0.18167 -0.06993 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07985 0.16923 0.16923 0.67852 0.67852 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41597 -0.34637 0.00000 4 2PY 0.00000 -0.41597 0.00000 0.00000 -0.34637 5 2PZ -0.19605 0.00000 0.00000 0.00000 0.00000 6 3S 1.81058 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00232 1.08776 0.00000 8 3PY 0.00000 -1.00232 0.00000 0.00000 1.08776 9 3PZ -0.47373 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.00000 0.11801 11 4YY -0.04056 0.00623 0.00000 0.00000 -0.11801 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00719 0.13626 0.00000 14 4XZ 0.00000 0.00000 -0.01449 0.08630 0.00000 15 4YZ 0.00000 0.01449 0.00000 0.00000 0.08630 16 2 H 1S -0.05315 0.10313 0.00000 0.00000 -0.77132 17 2S -0.91770 1.63193 0.00000 0.00000 0.15051 18 3PX 0.00000 0.00000 0.00806 0.05412 0.00000 19 3PY -0.00815 0.00014 0.00000 0.00000 0.00832 20 3PZ 0.00265 -0.00539 0.00000 0.00000 0.01596 21 3 H 1S -0.05315 -0.05156 0.08931 0.66798 0.38566 22 2S -0.91770 -0.81597 1.41329 -0.13034 -0.07525 23 3PX 0.00706 0.00355 0.00191 0.01977 -0.01983 24 3PY 0.00408 -0.00601 -0.00355 -0.01983 0.04267 25 3PZ 0.00265 0.00269 -0.00466 -0.01383 -0.00798 26 4 H 1S -0.05315 -0.05156 -0.08931 -0.66798 0.38566 27 2S -0.91770 -0.81597 -1.41329 0.13034 -0.07525 28 3PX -0.00706 -0.00355 0.00191 0.01977 0.01983 29 3PY 0.00408 -0.00601 0.00355 0.01983 0.04267 30 3PZ 0.00265 0.00269 0.00466 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 1 1 N 1S 0.01152 0.00000 0.00000 0.06788 -0.07921 2 2S -0.12800 0.00000 0.00000 -0.67773 -1.49884 3 2PX 0.00000 0.00000 -0.88746 0.00000 0.00000 4 2PY 0.00000 0.88746 0.00000 0.00000 0.00000 5 2PZ -0.96691 0.00000 0.00000 0.07972 0.15966 6 3S -0.16742 0.00000 0.00000 1.06756 3.94932 7 3PX 0.00000 0.00000 1.54925 0.00000 0.00000 8 3PY 0.00000 -1.54925 0.00000 0.00000 0.00000 9 3PZ 1.13533 0.00000 0.00000 0.05476 -0.74727 10 4XX -0.08155 0.14606 0.00000 0.05900 -0.37782 11 4YY -0.08155 -0.14606 0.00000 0.05900 -0.37782 12 4ZZ -0.04337 0.00000 0.00000 -0.21488 -0.04254 13 4XY 0.00000 0.00000 -0.16865 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12870 0.00000 0.00000 15 4YZ 0.00000 0.12870 0.00000 0.00000 0.00000 16 2 H 1S 0.00346 -0.46189 0.00000 0.64630 -0.30284 17 2S 0.20535 1.58485 0.00000 -0.58621 -0.77977 18 3PX 0.00000 0.00000 -0.03636 0.00000 0.00000 19 3PY -0.05280 -0.14793 0.00000 0.11196 -0.01877 20 3PZ 0.00869 0.07697 0.00000 0.01077 -0.08700 21 3 H 1S 0.00346 0.23094 -0.40000 0.64630 -0.30284 22 2S 0.20535 -0.79242 1.37252 -0.58621 -0.77977 23 3PX 0.04572 -0.07980 0.10185 -0.09696 0.01626 24 3PY 0.02640 -0.00971 0.07980 -0.05598 0.00939 25 3PZ 0.00869 -0.03849 0.06666 0.01077 -0.08700 26 4 H 1S 0.00346 0.23094 0.40000 0.64630 -0.30284 27 2S 0.20535 -0.79242 -1.37252 -0.58621 -0.77977 28 3PX -0.04572 0.07980 0.10185 0.09696 -0.01626 29 3PY 0.02640 -0.00971 -0.07980 -0.05598 0.00939 30 3PZ 0.00869 -0.03849 -0.06666 0.01077 -0.08700 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65055 0.00000 0.00000 3 2PX 0.01933 0.00000 0.00000 0.00000 -0.15884 4 2PY 0.00000 0.01933 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01945 0.00000 0.00000 6 3S 0.00000 0.00000 1.92970 0.00000 0.00000 7 3PX 0.15546 0.00000 0.00000 0.00000 0.69185 8 3PY 0.00000 0.15546 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68219 0.00000 0.00000 10 4XX 0.00000 -0.35771 0.25683 0.00000 0.00000 11 4YY 0.00000 0.35771 0.25683 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87790 0.00000 0.00000 13 4XY -0.41305 0.00000 0.00000 0.00000 -0.44907 14 4XZ 0.51788 0.00000 0.00000 0.00000 -0.22624 15 4YZ 0.00000 0.51788 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07434 -0.47183 0.00000 0.00000 17 2S 0.00000 -0.02769 -0.28015 0.00000 0.00000 18 3PX -0.27502 0.00000 0.00000 0.58770 -0.34570 19 3PY 0.00000 0.10267 0.00652 0.00000 0.00000 20 3PZ 0.00000 0.26982 0.22799 0.00000 0.00000 21 3 H 1S 0.06438 0.03717 -0.47183 0.00000 0.45307 22 2S 0.02398 0.01384 -0.28015 0.00000 0.00457 23 3PX 0.00825 0.16355 -0.00565 -0.29385 -0.44020 24 3PY 0.16355 -0.18060 -0.00326 0.50897 -0.05456 25 3PZ -0.23367 -0.13491 0.22799 0.00000 0.30722 26 4 H 1S -0.06438 0.03717 -0.47183 0.00000 -0.45307 27 2S -0.02398 0.01384 -0.28015 0.00000 -0.00457 28 3PX 0.00825 -0.16355 0.00565 -0.29385 -0.44020 29 3PY -0.16355 -0.18060 -0.00326 -0.50897 0.05456 30 3PZ 0.23367 -0.13491 0.22799 0.00000 -0.30722 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24220 2.34643 2.34643 2.79254 2.95071 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15526 0.00000 3 2PX 0.00000 0.00000 0.17572 0.00000 0.03640 4 2PY -0.15884 0.17572 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09997 0.00000 6 3S 0.00000 0.00000 0.00000 0.40942 0.00000 7 3PX 0.00000 0.00000 0.06153 0.00000 -0.37311 8 3PY 0.69185 0.06153 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50869 0.00000 10 4XX -0.38890 0.34862 0.00000 -0.29374 0.00000 11 4YY 0.38890 -0.34862 0.00000 -0.29374 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76673 0.00000 13 4XY 0.00000 0.00000 0.40255 0.00000 -0.75884 14 4XZ 0.00000 0.00000 0.58966 0.00000 0.56648 15 4YZ -0.22624 0.58966 0.00000 0.00000 0.00000 16 2 H 1S -0.52316 0.34200 0.00000 -0.07339 0.00000 17 2S -0.00528 -0.27318 0.00000 -0.12524 0.00000 18 3PX 0.00000 0.00000 -0.30571 0.00000 0.79284 19 3PY -0.47169 0.03878 0.00000 0.30778 0.00000 20 3PZ -0.35475 -0.58814 0.00000 0.56269 0.00000 21 3 H 1S 0.26158 -0.17100 -0.29618 -0.07339 -0.00723 22 2S 0.00264 0.13659 0.23658 -0.12524 -0.13461 23 3PX -0.05456 0.14917 -0.04734 -0.26654 0.12260 24 3PY -0.37720 -0.21959 0.14917 -0.15389 -0.38696 25 3PZ 0.17737 0.29407 0.50934 0.56269 0.33508 26 4 H 1S 0.26158 -0.17100 0.29618 -0.07339 0.00723 27 2S 0.00264 0.13659 -0.23658 -0.12524 0.13461 28 3PX 0.05456 -0.14917 -0.04734 0.26654 0.12260 29 3PY -0.37720 -0.21959 -0.14917 -0.15389 0.38696 30 3PZ 0.17737 0.29407 -0.50934 0.56269 -0.33508 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95071 3.19855 3.42896 3.42896 3.90462 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72566 0.00000 0.00000 0.89692 3 2PX 0.00000 0.00000 0.00000 0.84052 0.00000 4 2PY -0.03640 0.00000 0.84052 0.00000 0.00000 5 2PZ 0.00000 -0.41188 0.00000 0.00000 0.39010 6 3S 0.00000 2.02299 0.00000 0.00000 2.56984 7 3PX 0.00000 0.00000 0.00000 0.98053 0.00000 8 3PY 0.37311 0.00000 0.98053 0.00000 0.00000 9 3PZ 0.00000 -0.40230 0.00000 0.00000 -0.18346 10 4XX 0.65717 -0.11243 -0.82264 0.00000 -1.76465 11 4YY -0.65717 -0.11243 0.82264 0.00000 -1.76465 12 4ZZ 0.00000 -0.69951 0.00000 0.00000 -1.34709 13 4XY 0.00000 0.00000 0.00000 -0.94991 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.88978 0.00000 15 4YZ -0.56648 0.00000 -0.88978 0.00000 0.00000 16 2 H 1S -0.00835 -0.41678 -1.04143 0.00000 0.42438 17 2S -0.15543 -0.45540 -0.64733 0.00000 -0.38182 18 3PX 0.00000 0.00000 0.00000 -0.08432 0.00000 19 3PY 0.10081 0.66575 1.10901 0.00000 -0.43629 20 3PZ 0.38692 -0.28784 -0.46421 0.00000 0.25282 21 3 H 1S 0.00417 -0.41678 0.52072 0.90191 0.42438 22 2S 0.07772 -0.45540 0.32366 0.56060 -0.38182 23 3PX 0.38696 -0.57656 0.51673 0.81068 0.37784 24 3PY -0.56943 -0.33288 0.21401 0.51673 0.21814 25 3PZ -0.19346 -0.28784 0.23211 0.40202 0.25282 26 4 H 1S 0.00417 -0.41678 0.52072 -0.90191 0.42438 27 2S 0.07772 -0.45540 0.32366 -0.56060 -0.38182 28 3PX -0.38696 0.57656 -0.51673 0.81068 -0.37784 29 3PY -0.56943 -0.33288 0.21401 -0.51673 0.21814 30 3PZ -0.19346 -0.28784 0.23211 -0.40202 0.25282 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63526 6 3S -0.21145 0.45689 0.00000 0.00000 0.30086 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51114 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 0.27043 -0.10455 17 2S 0.00178 -0.00589 0.00000 0.20087 -0.08172 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10083 -0.23420 -0.13522 -0.10455 22 2S 0.00178 -0.00589 -0.17396 -0.10043 -0.08172 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10083 0.23420 -0.13522 -0.10455 27 2S 0.00178 -0.00589 0.17396 -0.10043 -0.08172 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58856 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27932 0.00000 0.00000 0.41439 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07487 0.00000 0.13015 -0.07374 -0.00933 17 2S -0.03264 0.00000 0.09668 -0.06525 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01532 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07487 -0.11272 -0.06508 -0.07374 0.00066 22 2S -0.03264 -0.08372 -0.04834 -0.06525 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07487 0.11272 -0.06508 -0.07374 0.00066 27 2S -0.03264 0.08372 -0.04834 -0.06525 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00483 0.00494 0.01083 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01083 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13363 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63526 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.00000 0.08075 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58856 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41439 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02293 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02293 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02293 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96722 6 3S 0.90993 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77851 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21969 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21969 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21969 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337979 0.337979 0.337979 2 H 0.337979 0.487746 -0.032368 -0.032368 3 H 0.337979 -0.032368 0.487746 -0.032368 4 H 0.337979 -0.032368 -0.032368 0.487746 Mulliken charges: 1 1 N -0.717038 2 H 0.239013 3 H 0.239013 4 H 0.239013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189454833833D+01 E-N=-1.556686470913D+02 KE= 5.604585270331D+01 Symmetry A' KE= 5.342562205990D+01 Symmetry A" KE= 2.620230643406D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305677 21.960789 2 (A1)--O -0.844658 1.812569 3 (E)--O -0.450300 1.310115 4 (E)--O -0.450300 1.310115 5 (A1)--O -0.253171 1.629338 6 (A1)--V 0.079854 1.024140 7 (E)--V 0.169229 1.055065 8 (E)--V 0.169229 1.055065 9 (E)--V 0.678515 1.653217 10 (E)--V 0.678515 1.653217 11 (A1)--V 0.714370 2.707933 12 (E)--V 0.875558 2.900612 13 (E)--V 0.875558 2.900612 14 (A1)--V 0.885526 2.592078 15 (A1)--V 1.133710 2.047998 16 (E)--V 1.418790 2.413213 17 (E)--V 1.418790 2.413213 18 (A1)--V 1.830533 2.869854 19 (A2)--V 2.093767 2.922623 20 (E)--V 2.242200 3.248016 21 (E)--V 2.242200 3.248016 22 (E)--V 2.346426 3.392936 23 (E)--V 2.346426 3.392936 24 (A1)--V 2.792537 3.726739 25 (E)--V 2.950709 3.924552 26 (E)--V 2.950709 3.924552 27 (A1)--V 3.198548 5.751814 28 (E)--V 3.428956 5.351951 29 (E)--V 3.428956 5.351951 30 (A1)--V 3.904622 8.821206 Total kinetic energy from orbitals= 5.604585270331D+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: Title Card Required Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53302 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20835 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83298 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73497 11 N 1 dxy Ryd( 3d) 0.00016 2.41122 12 N 1 dxz Ryd( 3d) 0.00163 2.29430 13 N 1 dyz Ryd( 3d) 0.00163 2.29430 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41122 15 N 1 dz2 Ryd( 3d) 0.00194 2.07972 16 H 2 S Val( 1S) 0.62249 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00034 2.31980 19 H 2 py Ryd( 2p) 0.00053 2.93335 20 H 2 pz Ryd( 2p) 0.00066 2.40556 21 H 3 S Val( 1S) 0.62249 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00048 2.77997 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00066 2.40556 26 H 4 S Val( 1S) 0.62249 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77997 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00066 2.40556 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 H 2 0.37505 0.00000 0.62249 0.00246 0.62495 H 3 0.37505 0.00000 0.62249 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2909 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2909 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2909 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0017 -0.5219 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0000 0.1501 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5219 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5219 25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1300 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31755 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40919 12. RY*( 7) N 1 0.00000 2.29063 13. RY*( 8) N 1 0.00000 2.29041 14. RY*( 9) N 1 0.00000 2.40941 15. RY*( 10) N 1 0.00000 2.08113 16. RY*( 1) H 2 0.00112 1.11333 17. RY*( 2) H 2 0.00045 1.84841 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11333 21. RY*( 2) H 3 0.00045 1.84841 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11333 25. RY*( 2) H 4 0.00045 1.84841 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94717 28. BD*( 1) N 1 - H 2 0.00000 0.48620 29. BD*( 1) N 1 - H 3 0.00000 0.48620 30. BD*( 1) N 1 - H 4 0.00000 0.48620 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-032|FOpt|RB3LYP|6-31G(d,p)|H3N1|EZP16| 28-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity||Title Card Required||0,1|N,-1.4703104935,-0.5777772585,0.|H,-1. 0729031004,-1.5149694817,-0.0000001151|H,-1.0728861602,-0.1091884301,0 .8116281837|H,-1.0728861602,-0.1091882308,-0.8116280687||Version=EM64W -G09RevD.01|State=1-A1|HF=-56.5577686|RMSD=7.078e-010|RMSF=2.893e-006| Dipole=0.7264238,-0.0000088,0.|Quadrupole=-1.2706034,0.6353017,0.63530 17,0.000023,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 21:37:51 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_NH3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.4703104935,-0.5777772585,0. H,0,-1.0729031004,-1.5149694817,-0.0000001151 H,0,-1.0728861602,-0.1091884301,0.8116281837 H,0,-1.0728861602,-0.1091882308,-0.8116280687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7463 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7463 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7463 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.867 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 -1.470310 -0.577777 0.000000 2 1 0 -1.072903 -1.514969 0.000000 3 1 0 -1.072886 -0.109188 0.811628 4 1 0 -1.072886 -0.109188 -0.811628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623256 0.000000 4 H 1.017969 1.623256 1.623256 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119226 2 1 0 0.000000 0.937187 -0.278193 3 1 0 -0.811628 -0.468594 -0.278193 4 1 0 0.811628 -0.468594 -0.278193 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7353691 293.7353691 190.3083677 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945483383 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ezp16\Desktop\Y2 Computational Chem lab\BH3-NH3\EP_NH3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=991373. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577686257 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=969307. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.58D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.55D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67852 0.67852 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220 Alpha virt. eigenvalues -- 2.24220 2.34643 2.34643 2.79254 2.95071 Alpha virt. eigenvalues -- 2.95071 3.19855 3.42896 3.42896 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16190 3 2PX 0.00000 0.00000 0.00000 0.47878 0.00000 4 2PY 0.00000 0.00000 0.47878 0.00000 0.00000 5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55314 6 3S 0.00385 0.41233 0.00000 0.00000 0.35249 7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000 8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000 15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000 16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06579 17 2S -0.00042 0.02021 0.20977 0.00000 -0.06993 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06579 22 2S -0.00042 0.02021 -0.10489 -0.18167 -0.06993 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06579 27 2S -0.00042 0.02021 -0.10489 0.18167 -0.06993 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 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24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63526 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.00000 0.08075 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58856 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41439 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02293 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02293 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02293 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96722 6 3S 0.90993 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77851 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21969 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21969 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21969 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337979 0.337979 0.337979 2 H 0.337979 0.487746 -0.032368 -0.032368 3 H 0.337979 -0.032368 0.487746 -0.032368 4 H 0.337979 -0.032368 -0.032368 0.487746 Mulliken charges: 1 1 N -0.717038 2 H 0.239013 3 H 0.239013 4 H 0.239013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391074 2 H 0.130357 3 H 0.130358 4 H 0.130358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189454833833D+01 E-N=-1.556686470913D+02 KE= 5.604585270331D+01 Symmetry A' KE= 5.342562205990D+01 Symmetry A" KE= 2.620230643406D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305677 21.960789 2 (A1)--O -0.844658 1.812569 3 (E)--O -0.450300 1.310115 4 (E)--O -0.450300 1.310115 5 (A1)--O -0.253171 1.629338 6 (A1)--V 0.079854 1.024140 7 (E)--V 0.169229 1.055065 8 (E)--V 0.169229 1.055065 9 (E)--V 0.678515 1.653217 10 (E)--V 0.678515 1.653217 11 (A1)--V 0.714370 2.707933 12 (E)--V 0.875558 2.900612 13 (E)--V 0.875558 2.900612 14 (A1)--V 0.885526 2.592078 15 (A1)--V 1.133710 2.047998 16 (E)--V 1.418790 2.413213 17 (E)--V 1.418790 2.413213 18 (A1)--V 1.830533 2.869854 19 (A2)--V 2.093767 2.922623 20 (E)--V 2.242200 3.248016 21 (E)--V 2.242200 3.248016 22 (E)--V 2.346426 3.392936 23 (E)--V 2.346426 3.392936 24 (A1)--V 2.792537 3.726739 25 (E)--V 2.950709 3.924552 26 (E)--V 2.950709 3.924552 27 (A1)--V 3.198548 5.751814 28 (E)--V 3.428956 5.351951 29 (E)--V 3.428956 5.351951 30 (A1)--V 3.904622 8.821206 Total kinetic energy from orbitals= 5.604585270331D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.067 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.116 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53302 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20835 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83298 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73497 11 N 1 dxy Ryd( 3d) 0.00016 2.41122 12 N 1 dxz Ryd( 3d) 0.00163 2.29430 13 N 1 dyz Ryd( 3d) 0.00163 2.29430 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41122 15 N 1 dz2 Ryd( 3d) 0.00194 2.07972 16 H 2 S Val( 1S) 0.62249 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00034 2.31980 19 H 2 py Ryd( 2p) 0.00053 2.93335 20 H 2 pz Ryd( 2p) 0.00066 2.40556 21 H 3 S Val( 1S) 0.62249 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00048 2.77997 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00066 2.40556 26 H 4 S Val( 1S) 0.62249 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77997 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00066 2.40556 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 H 2 0.37505 0.00000 0.62249 0.00246 0.62495 H 3 0.37505 0.00000 0.62249 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2909 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2909 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2909 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0017 -0.5219 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0000 0.1501 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5219 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5219 25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1300 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31755 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40919 12. RY*( 7) N 1 0.00000 2.29063 13. RY*( 8) N 1 0.00000 2.29041 14. RY*( 9) N 1 0.00000 2.40941 15. RY*( 10) N 1 0.00000 2.08113 16. RY*( 1) H 2 0.00112 1.11333 17. RY*( 2) H 2 0.00045 1.84841 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11333 21. RY*( 2) H 3 0.00045 1.84841 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11333 25. RY*( 2) H 4 0.00045 1.84841 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94717 28. BD*( 1) N 1 - H 2 0.00000 0.48620 29. BD*( 1) N 1 - H 3 0.00000 0.48620 30. BD*( 1) N 1 - H 4 0.00000 0.48620 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.5223 -11.4866 -0.0032 0.0245 0.1415 25.6160 Low frequencies --- 1089.6618 1694.1735 1694.1738 Diagonal vibrational polarizability: 0.1276753 0.1276764 3.2989135 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1089.6618 1694.1735 1694.1738 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8255 1.8001 1.8001 IR Inten -- 145.4481 13.5571 13.5572 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.0644 3589.5516 3589.5517 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2500 8.2622 8.2622 IR Inten -- 1.0589 0.2701 0.2702 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14411 6.14411 9.48325 X -0.21082 0.97752 0.00000 Y 0.97752 0.21082 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09706 14.09706 9.13335 Rotational constants (GHZ): 293.73537 293.73537 190.30837 Zero-point vibrational energy 90426.8 (Joules/Mol) 21.61252 (Kcal/Mol) Vibrational temperatures: 1567.78 2437.53 2437.54 4979.69 5164.56 (Kelvin) 5164.56 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.325 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285266D-07 -7.544749 -17.372427 Total V=0 0.198298D+09 8.297318 19.105281 Vib (Bot) 0.144692D-15 -15.839557 -36.471927 Vib (V=0) 0.100580D+01 0.002510 0.005781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713941D+02 1.853662 4.268215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004425 0.000000000 0.000000000 2 1 -0.000001475 0.000004978 0.000000000 3 1 -0.000001475 -0.000002489 -0.000004311 4 1 -0.000001475 -0.000002489 0.000004311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004978 RMS 0.000002893 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005159 RMS 0.000003410 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44943 R2 -0.00256 0.44943 R3 -0.00256 -0.00256 0.44943 A1 0.00871 0.00871 -0.00723 0.05338 A2 0.02140 -0.00144 0.02398 -0.04152 0.14025 A3 -0.00144 0.02140 0.02398 -0.04152 -0.02110 D1 -0.01807 -0.01807 -0.01190 -0.02513 -0.00320 A3 D1 A3 0.14025 D1 -0.00320 0.03081 ITU= 0 Eigenvalues --- 0.04542 0.15063 0.15956 0.44963 0.45377 Eigenvalues --- 0.45396 Angle between quadratic step and forces= 10.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.42D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 R2 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 R3 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 A1 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A2 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A3 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 D1 -1.95245 0.00000 0.00000 0.00000 0.00000 -1.95244 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.075127D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7463 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7463 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-032|Freq|RB3LYP|6-31G(d,p)|H3N1|EZP16| 28-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||0,1|N,-1.4703104935,-0.577777258 5,0.|H,-1.0729031004,-1.5149694817,-0.0000001151|H,-1.0728861602,-0.10 91884301,0.8116281837|H,-1.0728861602,-0.1091882308,-0.8116280687||Ver sion=EM64W-G09RevD.01|State=1-A1|HF=-56.5577686|RMSD=0.000e+000|RMSF=2 .893e-006|ZeroPoint=0.0344417|Thermal=0.0373046|Dipole=0.7264238,-0.00 00088,0.|DipoleDeriv=-0.5555237,0.0000041,0.,-0.0000012,-0.3088515,0., 0.,0.,-0.3088455,0.1851741,0.1861272,0.,0.093772,0.0445748,0.,0.,0.,0. 161322,0.1851719,-0.0930653,-0.1611936,-0.0468864,0.132138,-0.0505491, -0.0812109,-0.0505494,0.0737629,0.1851719,-0.0930654,0.1611936,-0.0468 865,0.132138,0.0505491,0.0812109,0.0505494,0.073763|Polar=6.0672362,0. 0000703,9.8267227,0.,0.,9.8267713|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0 .22814066,0.00000306,0.63146863,0.,0.,0.63146889,-0.07604378,0.1785484 6,0.00000002,0.07582786,0.11890980,-0.36059279,-0.00000004,-0.14158624 ,0.39653970,0.00000001,-0.00000004,-0.06038951,-0.00000002,0.00000004, 0.05984800,-0.07604880,-0.08927619,-0.15463158,0.00010796,0.01133869,0 .01479272,0.07583298,-0.05945687,-0.13543775,-0.12998854,-0.01848090,- 0.01797364,-0.03438256,0.07079586,0.14401833,-0.10298288,-0.12998893,- 0.28553952,-0.00242319,0.00278169,0.00027095,0.12262239,0.14578880,0.3 1236425,-0.07604880,-0.08927623,0.15463156,0.00010796,0.01133870,-0.01 479272,0.00010822,0.00714189,-0.01721658,0.07583298,-0.05945689,-0.135 43781,0.12998858,-0.01848090,-0.01797365,0.03438255,0.00714188,0.00939 312,-0.01858181,0.07079589,0.14401840,0.10298286,0.12998897,-0.2855394 5,0.00242319,-0.00278170,0.00027095,0.01721658,0.01858182,-0.02709607, -0.12262238,-0.14578885,0.31236418||-0.00000443,0.,0.,0.00000148,-0.00 000498,0.,0.00000148,0.00000249,0.00000431,0.00000148,0.00000249,-0.00 000431|||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 21:38:16 2019.