Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hjc3917\WORK\Chemistry\Year 2\Inorganic_Labs\HJC_help_ opt_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; -------------------- NH3 Sym Optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.73114 H 0. 0.9506 1.09673 H 0.82324 -0.4753 1.09673 H -0.82324 -0.4753 1.09673 B 0. 0. -0.93675 H 1.01383 0.58534 -1.24148 H 0. -1.17067 -1.24148 H -1.01383 0.58534 -1.24148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731145 2 1 0 0.000000 0.950598 1.096730 3 1 0 0.823242 -0.475299 1.096730 4 1 0 -0.823242 -0.475299 1.096730 5 5 0 0.000000 0.000000 -0.936754 6 1 0 1.013831 0.585335 -1.241479 7 1 0 0.000000 -1.170671 -1.241479 8 1 0 -1.013831 0.585335 -1.241479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018474 0.000000 3 H 1.018474 1.646485 0.000000 4 H 1.018474 1.646485 1.646485 0.000000 5 B 1.667898 2.244704 2.244704 2.244704 0.000000 6 H 2.293842 2.574586 2.574586 3.157056 1.209681 7 H 2.293842 3.157056 2.574586 2.574586 1.209681 8 H 2.293842 2.574586 3.157056 2.574586 1.209681 6 7 8 6 H 0.000000 7 H 2.027661 0.000000 8 H 2.027661 2.027661 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 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 0.731145 2 1 0 0.000000 0.950598 1.096730 3 1 0 0.823242 -0.475299 1.096730 4 1 0 -0.823242 -0.475299 1.096730 5 5 0 0.000000 0.000000 -0.936754 6 1 0 1.013831 0.585335 -1.241479 7 1 0 0.000000 -1.170671 -1.241479 8 1 0 -1.013831 0.585335 -1.241479 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5021306 17.5038268 17.5038268 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4414163032 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-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) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246902611 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.93D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.23D-12 7.36D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.32D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41338 -6.67452 -0.94744 -0.54786 -0.54786 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26702 -0.26702 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18573 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24970 0.45496 0.45496 0.47860 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66865 0.78888 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88740 0.95670 0.95670 0.99969 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44162 1.54907 1.54907 Alpha virt. eigenvalues -- 1.66096 1.76108 1.76108 2.00529 2.08658 Alpha virt. eigenvalues -- 2.18119 2.18119 2.27043 2.27043 2.29449 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44816 2.69209 2.69209 Alpha virt. eigenvalues -- 2.72486 2.90673 2.90673 3.04097 3.16372 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40211 3.40211 3.63689 Alpha virt. eigenvalues -- 4.11353 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41338 -6.67452 -0.94744 -0.54786 -0.54786 1 1 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42800 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.49484 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.49484 5 2PZ 0.00085 0.00036 0.06397 0.00000 0.00000 6 3S 0.00450 0.00153 0.43475 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25308 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 9 3PZ -0.00033 -0.00171 0.02086 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 11 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01946 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01946 16 2 H 1S 0.00022 0.00012 0.13833 0.00000 0.27403 17 2S -0.00040 0.00134 0.01201 0.00000 0.15457 18 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 19 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 3 H 1S 0.00022 0.00012 0.13833 0.23732 -0.13702 22 2S -0.00040 0.00134 0.01201 0.13386 -0.07728 23 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 24 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 25 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 26 4 H 1S 0.00022 0.00012 0.13833 -0.23732 -0.13702 27 2S -0.00040 0.00134 0.01201 -0.13386 -0.07728 28 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 29 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 30 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 31 5 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05631 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04743 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04743 35 2PZ 0.00021 0.00146 0.04153 0.00000 0.00000 36 3S -0.00073 -0.02601 -0.01982 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 46 6 H 1S 0.00004 -0.00063 0.00783 0.01749 0.01010 47 2S 0.00008 0.00507 0.00792 0.01676 0.00968 48 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 49 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 50 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 51 7 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02020 52 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 53 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 54 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 55 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 56 8 H 1S 0.00004 -0.00063 0.00783 -0.01749 0.01010 57 2S 0.00008 0.00507 0.00792 -0.01676 0.00968 58 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 59 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 60 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50382 -0.34683 -0.26702 -0.26702 0.02816 1 1 N 1S 0.01264 0.05034 0.00000 0.00000 -0.13141 2 2S -0.02582 -0.12070 0.00000 0.00000 0.19933 3 2PX 0.00000 0.00000 -0.07191 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07191 0.00000 5 2PZ 0.39112 0.38009 0.00000 0.00000 0.16052 6 3S -0.05283 -0.22898 0.00000 0.00000 1.77361 7 3PX 0.00000 0.00000 -0.02333 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02333 0.00000 9 3PZ 0.24648 0.25602 0.00000 0.00000 0.30148 10 4XX 0.00144 -0.00034 0.00000 0.00554 -0.04114 11 4YY 0.00144 -0.00034 0.00000 -0.00554 -0.04114 12 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02854 13 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01587 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01587 0.00000 16 2 H 1S 0.06602 0.04112 0.00000 -0.06627 -0.06476 17 2S 0.03294 0.06123 0.00000 -0.06975 -0.84320 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 20 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 21 3 H 1S 0.06602 0.04112 -0.05739 0.03314 -0.06476 22 2S 0.03294 0.06123 -0.06040 0.03487 -0.84320 23 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 24 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 25 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 26 4 H 1S 0.06602 0.04112 0.05739 0.03314 -0.06476 27 2S 0.03294 0.06123 0.06040 0.03487 -0.84320 28 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 29 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 30 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 31 5 B 1S 0.16046 -0.09551 0.00000 0.00000 -0.01379 32 2S -0.24181 0.16417 0.00000 0.00000 0.01915 33 2PX 0.00000 0.00000 0.37441 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37441 0.00000 35 2PZ -0.07407 -0.23497 0.00000 0.00000 -0.11812 36 3S -0.15353 0.13985 0.00000 0.00000 0.21195 37 3PX 0.00000 0.00000 0.15724 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15724 0.00000 39 3PZ -0.01270 -0.04998 0.00000 0.00000 -0.22366 40 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 41 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 42 4ZZ -0.01027 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 46 6 H 1S -0.10023 0.13725 0.23546 0.13594 0.01759 47 2S -0.07596 0.14667 0.27544 0.15903 -0.10510 48 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 49 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 50 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 51 7 H 1S -0.10023 0.13725 0.00000 -0.27189 0.01759 52 2S -0.07596 0.14667 0.00000 -0.31805 -0.10510 53 3PX 0.00000 0.00000 0.00543 0.00000 0.00000 54 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 55 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 56 8 H 1S -0.10023 0.13725 -0.23546 0.13594 0.01759 57 2S -0.07596 0.14667 -0.27544 0.15903 -0.10510 58 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 59 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 60 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10585 0.10585 0.18573 0.22072 0.22072 1 1 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 2 2S 0.00000 0.00000 -0.04945 0.00000 0.00000 3 2PX -0.41466 0.00000 0.00000 0.00000 -0.00555 4 2PY 0.00000 -0.41466 0.00000 -0.00555 0.00000 5 2PZ 0.00000 0.00000 0.33381 0.00000 0.00000 6 3S 0.00000 0.00000 -0.17929 0.00000 0.00000 7 3PX -0.99892 0.00000 0.00000 0.00000 -0.19373 8 3PY 0.00000 -0.99892 0.00000 -0.19373 0.00000 9 3PZ 0.00000 0.00000 0.80222 0.00000 0.00000 10 4XX 0.00000 -0.01255 -0.00650 0.00179 0.00000 11 4YY 0.00000 0.01255 -0.00650 -0.00179 0.00000 12 4ZZ 0.00000 0.00000 0.03136 0.00000 0.00000 13 4XY -0.01449 0.00000 0.00000 0.00000 0.00207 14 4XZ 0.00070 0.00000 0.00000 0.00000 -0.03556 15 4YZ 0.00000 0.00070 0.00000 -0.03556 0.00000 16 2 H 1S 0.00000 0.13872 -0.04228 -0.05439 0.00000 17 2S 0.00000 1.57219 -0.43337 -0.10363 0.00000 18 3PX -0.00816 0.00000 0.00000 0.00000 -0.00143 19 3PY 0.00000 0.00462 -0.00205 -0.00099 0.00000 20 3PZ 0.00000 0.00571 0.00399 -0.01848 0.00000 21 3 H 1S 0.12013 -0.06936 -0.04228 0.02720 -0.04711 22 2S 1.36156 -0.78610 -0.43337 0.05181 -0.08974 23 3PX 0.00143 -0.00553 -0.00178 -0.00019 -0.00110 24 3PY -0.00553 -0.00497 0.00102 -0.00132 -0.00019 25 3PZ 0.00495 -0.00286 0.00399 0.00924 -0.01601 26 4 H 1S -0.12013 -0.06936 -0.04228 0.02720 0.04711 27 2S -1.36156 -0.78610 -0.43337 0.05181 0.08974 28 3PX 0.00143 0.00553 0.00178 0.00019 -0.00110 29 3PY 0.00553 -0.00497 0.00102 -0.00132 0.00019 30 3PZ -0.00495 -0.00286 0.00399 0.00924 0.01601 31 5 B 1S 0.00000 0.00000 -0.03309 0.00000 0.00000 32 2S 0.00000 0.00000 0.02360 0.00000 0.00000 33 2PX -0.03243 0.00000 0.00000 0.00000 0.30263 34 2PY 0.00000 -0.03243 0.00000 0.30263 0.00000 35 2PZ 0.00000 0.00000 0.36080 0.00000 0.00000 36 3S 0.00000 0.00000 0.16933 0.00000 0.00000 37 3PX 0.14072 0.00000 0.00000 0.00000 1.89460 38 3PY 0.00000 0.14072 0.00000 1.89460 0.00000 39 3PZ 0.00000 0.00000 1.36304 0.00000 0.00000 40 4XX 0.00000 -0.00413 0.01402 -0.01682 0.00000 41 4YY 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-0.00164 -0.00304 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 47 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 B 1S 2.04323 32 2S 0.00018 0.18006 33 2PX 0.00000 0.00000 0.28487 34 2PY 0.00000 0.00000 0.00000 0.28487 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12484 36 3S -0.02515 0.09812 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07332 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07332 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00394 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00165 0.02554 0.05859 0.01953 0.00485 47 2S -0.00450 0.04452 0.06299 0.02100 0.00519 48 3PX -0.00007 0.00098 0.00037 0.00066 0.00013 49 3PY -0.00002 0.00033 0.00066 0.00007 0.00004 50 3PZ -0.00001 0.00008 0.00031 0.00010 0.00009 51 7 H 1S -0.00165 0.02554 0.00000 0.07812 0.00485 52 2S -0.00450 0.04452 0.00000 0.08398 0.00519 53 3PX 0.00000 0.00000 0.00058 0.00000 0.00000 54 3PY -0.00010 0.00131 0.00000 0.00118 0.00018 55 3PZ -0.00001 0.00008 0.00000 0.00041 0.00009 56 8 H 1S -0.00165 0.02554 0.05859 0.01953 0.00485 57 2S -0.00450 0.04452 0.06299 0.02100 0.00519 58 3PX -0.00007 0.00098 0.00037 0.00066 0.00013 59 3PY -0.00002 0.00033 0.00066 0.00007 0.00004 60 3PZ -0.00001 0.00008 0.00031 0.00010 0.00009 36 37 38 39 40 36 3S 0.08840 37 3PX 0.00000 0.04946 38 3PY 0.00000 0.00000 0.04946 39 3PZ 0.00000 0.00000 0.00000 0.00550 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.02294 0.02847 0.00949 0.00131 0.00350 47 2S 0.04354 0.04514 0.01505 0.00202 0.00488 48 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 49 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 50 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 51 7 H 1S 0.02294 0.00000 0.03796 0.00131 -0.00067 52 2S 0.04354 0.00000 0.06018 0.00202 -0.00305 53 3PX 0.00000 0.00027 0.00000 0.00000 0.00000 54 3PY 0.00048 0.00000 0.00003 0.00002 -0.00001 55 3PZ 0.00002 0.00000 0.00007 0.00002 -0.00001 56 8 H 1S 0.02294 0.02847 0.00949 0.00131 0.00350 57 2S 0.04354 0.04514 0.01505 0.00202 0.00488 58 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 59 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 60 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 6 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 47 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 48 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 49 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 50 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 51 7 H 1S 0.00688 -0.00074 0.00000 0.00000 0.00046 52 2S 0.00829 -0.00269 0.00000 0.00000 0.00018 53 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 54 3PY 0.00014 -0.00002 0.00000 0.00000 0.00001 55 3PZ 0.00003 -0.00001 0.00000 0.00000 -0.00001 56 8 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 57 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 58 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 59 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 60 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 46 47 48 49 50 46 6 H 1S 0.20655 47 2S 0.15097 0.25781 48 3PX 0.00000 0.00000 0.00020 49 3PY 0.00000 0.00000 0.00000 0.00011 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S -0.00010 -0.00300 0.00000 0.00002 0.00000 52 2S -0.00300 -0.01432 -0.00002 0.00020 0.00000 53 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 54 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 57 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 58 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20655 52 2S 0.15097 0.25781 53 3PX 0.00000 0.00000 0.00006 54 3PY 0.00000 0.00000 0.00000 0.00025 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 57 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 58 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20655 57 2S 0.15097 0.25781 58 3PX 0.00000 0.00000 0.00020 59 3PY 0.00000 0.00000 0.00000 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78804 3 2PX 0.80884 4 2PY 0.80884 5 2PZ 0.92306 6 3S 0.84741 7 3PX 0.43252 8 3PY 0.43252 9 3PZ 0.57280 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01310 13 4XY 0.00459 14 4XZ 0.00813 15 4YZ 0.00813 16 2 H 1S 0.50810 17 2S 0.16568 18 3PX 0.00417 19 3PY 0.01324 20 3PZ 0.00657 21 3 H 1S 0.50810 22 2S 0.16568 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 4 H 1S 0.50810 27 2S 0.16568 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 5 B 1S 1.99158 32 2S 0.51490 33 2PX 0.60252 34 2PY 0.60252 35 2PZ 0.31536 36 3S 0.33481 37 3PX 0.25524 38 3PY 0.25524 39 3PZ 0.04273 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00904 43 4XY 0.00959 44 4XZ 0.00280 45 4YZ 0.00280 46 6 H 1S 0.52257 47 2S 0.58877 48 3PX 0.00300 49 3PY 0.00172 50 3PZ 0.00090 51 7 H 1S 0.52257 52 2S 0.58877 53 3PX 0.00108 54 3PY 0.00364 55 3PZ 0.00090 56 8 H 1S 0.52257 57 2S 0.58877 58 3PX 0.00300 59 3PY 0.00172 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475743 0.338518 0.338518 0.338518 0.182898 -0.027563 2 H 0.338518 0.418989 -0.021365 -0.021365 -0.017541 -0.001441 3 H 0.338518 -0.021365 0.418989 -0.021365 -0.017541 -0.001441 4 H 0.338518 -0.021365 -0.021365 0.418989 -0.017541 0.003404 5 B 0.182898 -0.017541 -0.017541 -0.017541 3.581935 0.417388 6 H -0.027563 -0.001441 -0.001441 0.003404 0.417388 0.766680 7 H -0.027563 0.003404 -0.001441 -0.001441 0.417388 -0.020039 8 H -0.027563 -0.001441 0.003404 -0.001441 0.417388 -0.020039 7 8 1 N -0.027563 -0.027563 2 H 0.003404 -0.001441 3 H -0.001441 0.003404 4 H -0.001441 -0.001441 5 B 0.417388 0.417388 6 H -0.020039 -0.020039 7 H 0.766680 -0.020039 8 H -0.020039 0.766680 Mulliken charges: 1 1 N -0.591505 2 H 0.302242 3 H 0.302242 4 H 0.302242 5 B 0.035627 6 H -0.116949 7 H -0.116949 8 H -0.116949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315220 5 B -0.315220 APT charges: 1 1 N -0.363226 2 H 0.180567 3 H 0.180572 4 H 0.180572 5 B 0.527469 6 H -0.235320 7 H -0.235321 8 H -0.235320 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178485 5 B -0.178493 Electronic spatial extent (au): = 117.9236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5645 Tot= 5.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5737 YY= -15.5737 ZZ= -16.1058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1774 YY= 0.1774 ZZ= -0.3548 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5909 ZZZ= 18.3875 XYY= 0.0000 XXY= -1.5909 XXZ= 8.1054 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2821 YYYY= -34.2821 ZZZZ= -106.6823 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4274 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044141630319D+01 E-N=-2.729708597561D+02 KE= 8.236822649522D+01 Symmetry A' KE= 7.822533093476D+01 Symmetry A" KE= 4.142895560467D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413384 21.956798 2 (A1)--O -6.674522 10.799421 3 (A1)--O -0.947444 1.854174 4 (E)--O -0.547864 1.348043 5 (E)--O -0.547864 1.348043 6 (A1)--O -0.503824 1.216619 7 (A1)--O -0.346828 1.214206 8 (E)--O -0.267019 0.723404 9 (E)--O -0.267019 0.723404 10 (A1)--V 0.028159 1.063340 11 (E)--V 0.105851 1.056014 12 (E)--V 0.105851 1.056014 13 (A1)--V 0.185728 1.078607 14 (E)--V 0.220722 0.666409 15 (E)--V 0.220722 0.666409 16 (A1)--V 0.249696 1.207218 17 (E)--V 0.454958 1.389498 18 (E)--V 0.454958 1.389498 19 (A1)--V 0.478596 1.641721 20 (E)--V 0.652909 1.724158 21 (E)--V 0.652909 1.724158 22 (A1)--V 0.668649 2.060746 23 (A1)--V 0.788884 2.228151 24 (E)--V 0.801411 2.818146 25 (E)--V 0.801411 2.818146 26 (A1)--V 0.887398 2.303276 27 (E)--V 0.956695 2.076452 28 (E)--V 0.956695 2.076452 29 (A1)--V 0.999693 2.325826 30 (E)--V 1.184979 2.115899 31 (E)--V 1.184979 2.115899 32 (A1)--V 1.441619 2.589006 33 (E)--V 1.549071 2.505756 34 (E)--V 1.549071 2.505756 35 (A1)--V 1.660959 2.852267 36 (E)--V 1.761077 2.730518 37 (E)--V 1.761077 2.730518 38 (A2)--V 2.005289 2.906727 39 (A2)--V 2.086583 2.772385 40 (E)--V 2.181195 3.442344 41 (E)--V 2.181195 3.442344 42 (E)--V 2.270434 3.109647 43 (E)--V 2.270434 3.109647 44 (A1)--V 2.294487 3.614849 45 (E)--V 2.443363 3.302016 46 (E)--V 2.443363 3.302016 47 (A1)--V 2.448156 3.174659 48 (E)--V 2.692088 3.490722 49 (E)--V 2.692088 3.490722 50 (A1)--V 2.724860 3.722443 51 (E)--V 2.906728 3.974424 52 (E)--V 2.906728 3.974424 53 (A1)--V 3.040968 4.392568 54 (A1)--V 3.163721 5.630430 55 (E)--V 3.219274 4.594735 56 (E)--V 3.219274 4.594735 57 (E)--V 3.402111 5.213019 58 (E)--V 3.402111 5.213019 59 (A1)--V 3.636893 7.739644 60 (A1)--V 4.113525 9.217242 Total kinetic energy from orbitals= 8.236822649522D+01 Exact polarizability: 24.101 0.000 24.100 0.000 0.000 22.947 Approx polarizability: 31.230 0.000 31.230 0.000 0.000 26.335 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 Sym Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99973 -14.26080 2 N 1 S Val( 2S) 1.43838 -0.67177 3 N 1 S Ryd( 3S) 0.00104 1.39040 4 N 1 S Ryd( 4S) 0.00000 3.83684 5 N 1 px Val( 2p) 1.44427 -0.27991 6 N 1 px Ryd( 3p) 0.00047 0.76245 7 N 1 py Val( 2p) 1.44427 -0.27991 8 N 1 py Ryd( 3p) 0.00047 0.76245 9 N 1 pz Val( 2p) 1.62705 -0.30114 10 N 1 pz Ryd( 3p) 0.00337 0.79998 11 N 1 dxy Ryd( 3d) 0.00029 2.38741 12 N 1 dxz Ryd( 3d) 0.00112 2.16283 13 N 1 dyz Ryd( 3d) 0.00112 2.16283 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38741 15 N 1 dz2 Ryd( 3d) 0.00004 2.30089 16 H 2 S Val( 1S) 0.56155 0.09988 17 H 2 S Ryd( 2S) 0.00110 0.55193 18 H 2 px Ryd( 2p) 0.00022 2.29804 19 H 2 py Ryd( 2p) 0.00056 2.91489 20 H 2 pz Ryd( 2p) 0.00031 2.37521 21 H 3 S Val( 1S) 0.56155 0.09988 22 H 3 S Ryd( 2S) 0.00110 0.55193 23 H 3 px Ryd( 2p) 0.00048 2.76068 24 H 3 py Ryd( 2p) 0.00031 2.45225 25 H 3 pz Ryd( 2p) 0.00031 2.37521 26 H 4 S Val( 1S) 0.56155 0.09988 27 H 4 S Ryd( 2S) 0.00110 0.55193 28 H 4 px Ryd( 2p) 0.00048 2.76068 29 H 4 py Ryd( 2p) 0.00031 2.45225 30 H 4 pz Ryd( 2p) 0.00031 2.37521 31 B 5 S Cor( 1S) 1.99948 -6.58883 32 B 5 S Val( 2S) 0.85082 0.04312 33 B 5 S Ryd( 3S) 0.00019 0.80507 34 B 5 S Ryd( 4S) 0.00001 3.57303 35 B 5 px Val( 2p) 0.95401 0.11568 36 B 5 px Ryd( 3p) 0.00097 0.44945 37 B 5 py Val( 2p) 0.95401 0.11568 38 B 5 py Ryd( 3p) 0.00097 0.44945 39 B 5 pz Val( 2p) 0.40533 0.09583 40 B 5 pz Ryd( 3p) 0.00133 0.48329 41 B 5 dxy Ryd( 3d) 0.00093 1.98498 42 B 5 dxz Ryd( 3d) 0.00008 1.70360 43 B 5 dyz Ryd( 3d) 0.00008 1.70360 44 B 5 dx2y2 Ryd( 3d) 0.00093 1.98498 45 B 5 dz2 Ryd( 3d) 0.00143 1.93908 46 H 6 S Val( 1S) 1.05825 0.04404 47 H 6 S Ryd( 2S) 0.00014 0.80210 48 H 6 px Ryd( 2p) 0.00022 2.76120 49 H 6 py Ryd( 2p) 0.00008 2.47496 50 H 6 pz Ryd( 2p) 0.00008 2.33637 51 H 7 S Val( 1S) 1.05825 0.04404 52 H 7 S Ryd( 2S) 0.00014 0.80210 53 H 7 px Ryd( 2p) 0.00001 2.33184 54 H 7 py Ryd( 2p) 0.00029 2.90432 55 H 7 pz Ryd( 2p) 0.00008 2.33637 56 H 8 S Val( 1S) 1.05825 0.04404 57 H 8 S Ryd( 2S) 0.00014 0.80210 58 H 8 px Ryd( 2p) 0.00022 2.76120 59 H 8 py Ryd( 2p) 0.00008 2.47496 60 H 8 pz Ryd( 2p) 0.00008 2.33637 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96189 1.99973 5.95398 0.00819 7.96189 H 2 0.43626 0.00000 0.56155 0.00219 0.56374 H 3 0.43626 0.00000 0.56155 0.00219 0.56374 H 4 0.43626 0.00000 0.56155 0.00219 0.56374 B 5 -0.17056 1.99948 3.16417 0.00692 5.17056 H 6 -0.05877 0.00000 1.05825 0.00052 1.05877 H 7 -0.05877 0.00000 1.05825 0.00052 1.05877 H 8 -0.05877 0.00000 1.05825 0.00052 1.05877 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 0.56) B 5 [core]2S( 0.85)2p( 2.31) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.95497 0.04503 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95577 ( 99.684% of 14) ================== ============================ Total Lewis 17.95497 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03582 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04503 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) N 1 - H 2 ( 72.14%) 0.8493* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 2. (1.99648) BD ( 1) N 1 - H 3 ( 72.14%) 0.8493* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 3. (1.99648) BD ( 1) N 1 - H 4 ( 72.14%) 0.8493* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 4. (1.99381) BD ( 1) N 1 - B 5 ( 81.88%) 0.9049* N 1 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.12%) 0.4256* B 5 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9176 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 5. (1.99084) BD ( 1) B 5 - H 6 ( 46.88%) 0.6847* B 5 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 6. (1.99084) BD ( 1) B 5 - H 7 ( 46.88%) 0.6847* B 5 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 53.12%) 0.7289* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 7. (1.99084) BD ( 1) B 5 - H 8 ( 46.88%) 0.6847* B 5 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 ( 53.12%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 8. (1.99973) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00048) RY*( 1) N 1 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1536 11. (0.00032) RY*( 2) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0561 0.0000 0.0000 0.0000 0.0000 -0.2204 0.9734 0.0000 0.0000 0.0000 12. (0.00032) RY*( 3) N 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0561 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2204 0.0000 13. (0.00003) RY*( 4) N 1 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.07%) 14. (0.00000) RY*( 5) N 1 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 19. (0.00000) RY*(10) N 1 s( 1.86%)p 0.31( 0.57%)d52.50( 97.57%) 20. (0.00119) RY*( 1) H 2 s( 91.19%)p 0.10( 8.81%) 0.0017 0.9549 0.0000 -0.0415 0.2939 21. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 22. (0.00021) RY*( 3) H 2 s( 8.81%)p10.35( 91.19%) 0.0002 0.2968 0.0000 0.1386 -0.9448 23. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 24. (0.00119) RY*( 1) H 3 s( 91.19%)p 0.10( 8.81%) 0.0017 0.9549 -0.0360 0.0208 0.2939 25. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 26. (0.00021) RY*( 3) H 3 s( 8.81%)p10.35( 91.19%) 0.0002 0.2968 0.1200 -0.0693 -0.9448 27. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 28. (0.00119) RY*( 1) H 4 s( 91.19%)p 0.10( 8.81%) 0.0017 0.9549 0.0360 0.0208 0.2939 29. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 30. (0.00021) RY*( 3) H 4 s( 8.81%)p10.35( 91.19%) 0.0002 0.2968 -0.1200 -0.0693 -0.9448 31. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 32. (0.00100) RY*( 1) B 5 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 -0.1268 0.2436 0.0000 0.0000 0.0000 33. (0.00100) RY*( 2) B 5 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1268 0.0000 34. (0.00067) RY*( 3) B 5 s( 1.84%)p50.77( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0565 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 35. (0.00002) RY*( 4) B 5 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 36. (0.00000) RY*( 5) B 5 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 1.81%)d54.35( 98.19%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 40. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 1.61%)d61.21( 98.39%) 41. (0.00000) RY*(10) B 5 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 42. (0.00014) RY*( 1) H 6 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0300 0.0173 0.1387 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 1.93%)p50.74( 98.07%) 46. (0.00014) RY*( 1) H 7 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 0.0000 -0.0347 0.1387 47. (0.00001) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 7 s( 0.14%)p99.99( 99.86%) 49. (0.00001) RY*( 4) H 7 s( 1.93%)p50.74( 98.07%) 50. (0.00014) RY*( 1) H 8 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.0300 0.0173 0.1387 51. (0.00001) RY*( 2) H 8 s( 0.11%)p99.99( 99.89%) 52. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 53. (0.00001) RY*( 4) H 8 s( 1.93%)p50.74( 98.07%) 54. (0.00813) BD*( 1) N 1 - H 2 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.0000 0.0000 -0.8160 -0.0146 -0.3435 -0.0045 0.0000 0.0000 -0.0199 0.0114 0.0021 ( 72.14%) -0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0000 0.0312 0.0049 55. (0.00813) BD*( 1) N 1 - H 3 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.7067 -0.0126 0.4080 0.0073 -0.3435 -0.0045 0.0098 -0.0172 0.0099 -0.0057 0.0021 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0270 -0.0156 0.0049 56. (0.00813) BD*( 1) N 1 - H 4 ( 27.86%) 0.5278* N 1 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.7067 -0.0126 -0.4080 -0.0073 0.3435 0.0045 0.0098 -0.0172 -0.0099 0.0057 -0.0021 ( 72.14%) -0.8493* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0270 0.0156 -0.0049 57. (0.00525) BD*( 1) N 1 - B 5 ( 18.12%) 0.4256* N 1 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.88%) -0.9049* B 5 s( 15.49%)p 5.44( 84.26%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9176 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 58. (0.00206) BD*( 1) B 5 - H 6 ( 53.12%) 0.7289* B 5 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 ( 46.88%) -0.6847* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 59. (0.00206) BD*( 1) B 5 - H 7 ( 53.12%) 0.7289* B 5 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 ( 46.88%) -0.6847* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 60. (0.00206) BD*( 1) B 5 - H 8 ( 53.12%) 0.7289* B 5 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 ( 46.88%) -0.6847* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 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 69.0 90.0 67.3 90.0 1.7 -- -- -- 2. BD ( 1) N 1 - H 3 69.0 330.0 67.3 330.0 1.7 -- -- -- 3. BD ( 1) N 1 - H 4 69.0 210.0 67.3 210.0 1.7 -- -- -- 5. BD ( 1) B 5 - H 6 104.6 30.0 106.6 30.0 2.0 -- -- -- 6. BD ( 1) B 5 - H 7 104.6 270.0 106.6 270.0 2.0 -- -- -- 7. BD ( 1) B 5 - H 8 104.6 150.0 106.6 150.0 2.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 33. RY*( 2) B 5 0.52 1.22 0.023 1. BD ( 1) N 1 - H 2 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 2. BD ( 1) N 1 - H 3 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 3. BD ( 1) N 1 - H 4 / 57. BD*( 1) N 1 - B 5 0.81 0.94 0.025 4. BD ( 1) N 1 - B 5 / 20. RY*( 1) H 2 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 24. RY*( 1) H 3 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 28. RY*( 1) H 4 0.73 1.32 0.028 4. BD ( 1) N 1 - B 5 / 54. BD*( 1) N 1 - H 2 1.47 1.02 0.035 4. BD ( 1) N 1 - B 5 / 55. BD*( 1) N 1 - H 3 1.47 1.02 0.035 4. BD ( 1) N 1 - B 5 / 56. BD*( 1) N 1 - H 4 1.47 1.02 0.035 5. BD ( 1) B 5 - H 6 / 56. BD*( 1) N 1 - H 4 2.15 0.76 0.036 5. BD ( 1) B 5 - H 6 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 6. BD ( 1) B 5 - H 7 / 54. BD*( 1) N 1 - H 2 2.15 0.76 0.036 6. BD ( 1) B 5 - H 7 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 7. BD ( 1) B 5 - H 8 / 55. BD*( 1) N 1 - H 3 2.15 0.76 0.036 7. BD ( 1) B 5 - H 8 / 57. BD*( 1) N 1 - B 5 0.54 0.61 0.016 8. CR ( 1) N 1 / 34. RY*( 3) B 5 0.92 14.87 0.104 8. CR ( 1) N 1 / 57. BD*( 1) N 1 - B 5 0.51 14.53 0.077 9. CR ( 1) B 5 / 57. BD*( 1) N 1 - B 5 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99648 -0.67482 57(g),33(v) 2. BD ( 1) N 1 - H 3 1.99648 -0.67482 57(g) 3. BD ( 1) N 1 - H 4 1.99648 -0.67482 57(g) 4. BD ( 1) N 1 - B 5 1.99381 -0.59798 54(g),55(g),56(g),20(v) 24(v),28(v) 5. BD ( 1) B 5 - H 6 1.99084 -0.33986 56(v),57(g) 6. BD ( 1) B 5 - H 7 1.99084 -0.33986 54(v),57(g) 7. BD ( 1) B 5 - H 8 1.99084 -0.33986 55(v),57(g) 8. CR ( 1) N 1 1.99973 -14.26067 34(v),57(g) 9. CR ( 1) B 5 1.99947 -6.58890 57(g) 10. RY*( 1) N 1 0.00048 1.25783 11. RY*( 2) N 1 0.00032 2.28921 12. RY*( 3) N 1 0.00032 2.28921 13. RY*( 4) N 1 0.00003 0.95502 14. RY*( 5) N 1 0.00000 3.82325 15. RY*( 6) N 1 0.00000 2.25296 16. RY*( 7) N 1 0.00000 0.76436 17. RY*( 8) N 1 0.00000 0.76596 18. RY*( 9) N 1 0.00000 2.25136 19. RY*( 10) N 1 0.00000 2.29904 20. RY*( 1) H 2 0.00119 0.71973 21. RY*( 2) H 2 0.00022 2.29804 22. RY*( 3) H 2 0.00021 2.15173 23. RY*( 4) H 2 0.00001 2.96043 24. RY*( 1) H 3 0.00119 0.71973 25. RY*( 2) H 3 0.00022 2.29804 26. RY*( 3) H 3 0.00021 2.15173 27. RY*( 4) H 3 0.00001 2.96043 28. RY*( 1) H 4 0.00119 0.71973 29. RY*( 2) H 4 0.00022 2.29804 30. RY*( 3) H 4 0.00021 2.15173 31. RY*( 4) H 4 0.00001 2.96043 32. RY*( 1) B 5 0.00100 0.54812 33. RY*( 2) B 5 0.00100 0.54812 34. RY*( 3) B 5 0.00067 0.60749 35. RY*( 4) B 5 0.00002 0.82437 36. RY*( 5) B 5 0.00000 3.51432 37. RY*( 6) B 5 0.00000 1.95266 38. RY*( 7) B 5 0.00000 1.63100 39. RY*( 8) B 5 0.00000 1.63831 40. RY*( 9) B 5 0.00000 1.94535 41. RY*( 10) B 5 0.00000 1.83604 42. RY*( 1) H 6 0.00014 0.83247 43. RY*( 2) H 6 0.00001 2.76311 44. RY*( 3) H 6 0.00001 2.47545 45. RY*( 4) H 6 0.00001 2.30140 46. RY*( 1) H 7 0.00014 0.83247 47. RY*( 2) H 7 0.00001 2.33184 48. RY*( 3) H 7 0.00001 2.90672 49. RY*( 4) H 7 0.00001 2.30140 50. RY*( 1) H 8 0.00014 0.83247 51. RY*( 2) H 8 0.00001 2.76311 52. RY*( 3) H 8 0.00001 2.47545 53. RY*( 4) H 8 0.00001 2.30140 54. BD*( 1) N 1 - H 2 0.00813 0.41823 55. BD*( 1) N 1 - H 3 0.00813 0.41823 56. BD*( 1) N 1 - H 4 0.00813 0.41823 57. BD*( 1) N 1 - B 5 0.00525 0.26772 58. BD*( 1) B 5 - H 6 0.00206 0.48732 59. BD*( 1) B 5 - H 7 0.00206 0.48732 60. BD*( 1) B 5 - H 8 0.00206 0.48732 ------------------------------- Total Lewis 17.95497 ( 99.7498%) Valence non-Lewis 0.03582 ( 0.1990%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (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 --- -8.7116 -0.0707 -0.0338 0.1570 12.9588 13.2046 Low frequencies --- 262.9411 632.6918 639.0340 Diagonal vibrational polarizability: 2.5449229 2.5448739 5.0192948 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 A2 A1 E Frequencies -- 262.9226 632.6918 639.0338 Red. masses -- 1.0078 4.9973 1.0452 Frc consts -- 0.0410 1.1786 0.2515 IR Inten -- 0.0000 13.9972 3.5444 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.04 -0.01 0.00 2 1 -0.45 0.00 0.00 0.00 0.00 0.36 0.20 0.06 -0.19 3 1 0.22 0.39 0.00 0.00 0.00 0.36 0.18 0.08 -0.39 4 1 0.22 -0.39 0.00 0.00 0.00 0.36 0.17 0.05 0.57 5 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 -0.01 0.00 6 1 0.18 -0.32 0.00 0.03 0.02 -0.29 0.11 0.03 0.45 7 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 0.15 0.03 -0.15 8 1 0.18 0.32 0.00 -0.03 0.02 -0.29 0.12 0.06 -0.30 4 5 6 E E E Frequencies -- 639.0359 1069.1153 1069.1189 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2515 0.8989 0.8989 IR Inten -- 3.5472 40.5537 40.5504 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.04 0.00 0.10 0.04 0.00 -0.04 0.10 0.00 2 1 0.07 -0.17 0.56 -0.12 -0.02 0.16 0.05 -0.06 0.42 3 1 0.04 -0.19 -0.44 -0.09 -0.06 0.28 0.01 -0.10 -0.35 4 1 0.07 -0.20 -0.12 -0.07 -0.02 -0.44 0.05 -0.12 -0.07 5 5 -0.01 0.03 0.00 -0.13 -0.05 0.00 0.05 -0.13 0.00 6 1 0.06 -0.14 -0.09 0.05 0.00 0.62 -0.08 0.15 0.10 7 1 0.05 -0.10 0.43 0.16 0.01 -0.22 -0.06 0.04 -0.59 8 1 0.02 -0.13 -0.34 0.09 0.10 -0.40 0.03 0.11 0.49 7 8 9 A1 E E Frequencies -- 1196.2823 1203.2769 1203.2815 Red. masses -- 1.1452 1.0608 1.0608 Frc consts -- 0.9656 0.9049 0.9049 IR Inten -- 108.9423 3.4664 3.4652 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.02 0.00 0.00 0.02 0.02 0.00 0.01 3 1 0.00 0.00 0.02 0.01 0.01 -0.01 0.01 0.01 0.01 4 1 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 5 5 0.00 0.00 0.11 -0.02 0.07 0.00 0.07 0.02 0.00 6 1 -0.15 -0.09 -0.55 0.39 -0.61 0.07 0.02 0.23 0.27 7 1 0.00 0.17 -0.55 0.20 0.13 -0.27 -0.72 0.04 -0.08 8 1 0.15 -0.09 -0.55 -0.35 -0.41 0.20 -0.19 -0.51 -0.20 10 11 12 A1 E E Frequencies -- 1329.9291 1676.4960 1676.4965 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2289 1.7479 1.7479 IR Inten -- 113.5896 27.5392 27.5396 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 2 1 0.00 0.21 -0.53 0.75 0.00 0.00 0.01 -0.15 0.29 3 1 0.18 -0.11 -0.53 0.07 0.38 0.25 0.39 0.53 -0.14 4 1 -0.18 -0.11 -0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 5 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 13 14 15 A1 E E Frequencies -- 2472.5308 2532.7946 2532.8028 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6805 4.2242 4.2242 IR Inten -- 67.1888 231.2047 231.1612 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.04 0.10 0.03 0.00 -0.03 0.10 0.00 6 1 0.48 0.28 -0.15 -0.65 -0.38 0.21 -0.19 -0.09 0.06 7 1 0.00 -0.56 -0.15 0.01 -0.19 -0.05 0.00 -0.76 -0.21 8 1 -0.48 0.28 -0.15 -0.48 0.29 -0.15 0.48 -0.26 0.15 16 17 18 A1 E E Frequencies -- 3464.0138 3580.8685 3580.8688 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2609 8.2505 8.2505 IR Inten -- 2.5058 27.9015 27.9016 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 0.76 0.28 0.02 0.00 0.00 3 1 0.47 -0.27 0.18 -0.33 0.18 -0.14 -0.57 0.34 -0.25 4 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 -0.57 -0.34 0.24 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55359 103.10552 103.10552 X 0.00000 0.33458 0.94237 Y 0.00000 0.94237 -0.33458 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52754 0.84005 0.84005 Rotational constants (GHZ): 73.50213 17.50383 17.50383 Zero-point vibrational energy 183995.0 (Joules/Mol) 43.97586 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.29 910.30 919.43 919.43 1538.22 (Kelvin) 1538.22 1721.18 1731.24 1731.25 1913.47 2412.10 2412.10 3557.42 3644.12 3644.13 4983.94 5152.06 5152.07 Zero-point correction= 0.070080 (Hartree/Particle) Thermal correction to Energy= 0.073925 Thermal correction to Enthalpy= 0.074869 Thermal correction to Gibbs Free Energy= 0.047616 Sum of electronic and zero-point Energies= -83.154610 Sum of electronic and thermal Energies= -83.150766 Sum of electronic and thermal Enthalpies= -83.149822 Sum of electronic and thermal Free Energies= -83.177075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.388 12.013 57.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.611 6.051 3.114 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.125419D-21 -21.901636 -50.430379 Total V=0 0.215205D+11 10.332853 23.792274 Vib (Bot) 0.956217D-32 -32.019443 -73.727493 Vib (Bot) 1 0.737675D+00 -0.132135 -0.304252 Vib (V=0) 0.164076D+01 0.215045 0.495160 Vib (V=0) 1 0.139116D+01 0.143377 0.330137 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192781D+04 3.285065 7.564141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000061748 2 1 0.000000000 0.000010203 -0.000030182 3 1 0.000008836 -0.000005101 -0.000030182 4 1 -0.000008836 -0.000005101 -0.000030182 5 5 0.000000000 0.000000000 0.000059870 6 1 0.000030281 0.000017483 -0.000010357 7 1 0.000000000 -0.000034966 -0.000010357 8 1 -0.000030281 0.000017483 -0.000010357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061748 RMS 0.000024522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00264 0.01758 0.01758 0.04250 0.05832 Eigenvalues --- 0.05832 0.08907 0.08907 0.12358 0.14026 Eigenvalues --- 0.14026 0.19831 0.30471 0.50894 0.50895 Eigenvalues --- 0.61241 0.94766 0.94766 Angle between quadratic step and forces= 45.76 degrees. ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 7. TrRot= 0.000000 0.000000 0.000064 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 1.38166 0.00006 0.00000 0.00008 0.00014 1.38181 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.79637 0.00001 0.00000 0.00017 0.00017 1.79654 Z2 2.07252 -0.00003 0.00000 -0.00043 -0.00037 2.07215 X3 1.55570 0.00001 0.00000 0.00014 0.00014 1.55585 Y3 -0.89819 -0.00001 0.00000 -0.00008 -0.00008 -0.89827 Z3 2.07252 -0.00003 0.00000 -0.00043 -0.00037 2.07215 X4 -1.55570 -0.00001 0.00000 -0.00014 -0.00014 -1.55585 Y4 -0.89819 -0.00001 0.00000 -0.00008 -0.00008 -0.89827 Z4 2.07252 -0.00003 0.00000 -0.00043 -0.00037 2.07215 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -1.77021 0.00006 0.00000 0.00030 0.00037 -1.76984 X6 1.91586 0.00003 0.00000 0.00011 0.00011 1.91597 Y6 1.10612 0.00002 0.00000 0.00006 0.00006 1.10619 Z6 -2.34605 -0.00001 0.00000 0.00013 0.00019 -2.34586 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -2.21225 -0.00003 0.00000 -0.00013 -0.00013 -2.21238 Z7 -2.34605 -0.00001 0.00000 0.00013 0.00019 -2.34586 X8 -1.91586 -0.00003 0.00000 -0.00011 -0.00011 -1.91597 Y8 1.10612 0.00002 0.00000 0.00006 0.00006 1.10619 Z8 -2.34605 -0.00001 0.00000 0.00013 0.00019 -2.34586 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-3.831818D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-033|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HJC39 17|10-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity||NH3 Sym Optimisation||0,1|N,0.,0.,0.73114474|H,0.0000000015,0.95 05983,1.09673044|H,0.8232422758,-0.4752991513,1.09673044|H,-0.82324227 73,-0.4752991487,1.09673044|B,0.,0.,-0.93675367|H,1.0138305119,0.58533 53168,-1.24147871|H,-0.0000000019,-1.1706706368,-1.24147871|H,-1.01383 051,0.58533532,-1.24147871||Version=EM64W-G09RevD.01|State=1-A1|HF=-83 .2246903|RMSD=5.642e-009|RMSF=2.452e-005|ZeroPoint=0.07008|Thermal=0.0 739246|Dipole=0.,0.,2.1892417|DipoleDeriv=-0.198554,0.,0.,0.,-0.198591 1,0.0000123,0.,-0.0000203,-0.6925319,0.2038259,0.,0.,0.,0.1718748,-0.0 372644,0.,-0.0605795,0.1660008,0.1798626,0.0138339,-0.03227,0.0138336, 0.195839,0.0186298,-0.0524536,0.0302846,0.1660137,0.1798626,-0.0138339 ,0.03227,-0.0138336,0.195839,0.0186298,0.0524536,0.0302846,0.1660137,0 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.00003028,-0.00001748,0.00001036|||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 17:36:50 2019.