Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5960. 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 04-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yc10315\Desktop\Gaussian YH\project\yh_borazine_freq.c hk 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; -------------------------------------- Borazine frequency and MOs calculation -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.25627 0.72531 0. H -2.2913 1.32288 0. B 0. -1.45062 0. H 0. -2.64576 0. B 1.25627 0.72531 0. H 2.2913 1.32288 0. N 0. 1.40962 0. H 0. 2.41922 0. N -1.22076 -0.70481 0. H -2.09511 -1.20961 0. N 1.22076 -0.70481 0. H 2.09511 -1.20961 0. 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 5 0 -1.256274 0.725310 0.000000 2 1 0 -2.291295 1.322880 0.000000 3 5 0 0.000000 -1.450621 0.000000 4 1 0 0.000000 -2.645759 0.000000 5 5 0 1.256274 0.725310 0.000000 6 1 0 2.291295 1.322880 0.000000 7 7 0 0.000000 1.409615 0.000000 8 1 0 0.000000 2.419220 0.000000 9 7 0 -1.220763 -0.704808 0.000000 10 1 0 -2.095106 -1.209610 0.000000 11 7 0 1.220763 -0.704808 0.000000 12 1 0 2.095106 -1.209610 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195139 0.000000 3 B 2.512549 3.597546 0.000000 4 H 3.597545 4.582590 1.195138 0.000000 5 B 2.512548 3.597546 2.512549 3.597545 0.000000 6 H 3.597546 4.582590 3.597546 4.582590 1.195139 7 N 1.430559 2.292936 2.860236 4.055374 1.430559 8 H 2.108923 2.540078 3.869841 5.064979 2.108923 9 N 1.430559 2.292936 1.430559 2.292935 2.860236 10 H 2.108923 2.540078 2.108923 2.540077 3.869840 11 N 2.860236 4.055375 1.430559 2.292935 1.430559 12 H 3.869840 5.064980 2.108923 2.540077 2.108923 6 7 8 9 10 6 H 0.000000 7 N 2.292936 0.000000 8 H 2.540078 1.009605 0.000000 9 N 4.055375 2.441526 3.354074 0.000000 10 H 5.064980 3.354073 4.190212 1.009604 0.000000 11 N 2.292936 2.441526 3.354074 2.441526 3.354074 12 H 2.540078 3.354073 4.190212 3.354074 4.190212 11 12 11 N 0.000000 12 H 1.009604 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry B3H6N3 Framework group C2V[C2(HBNH),SGV(B2H4N2)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 1.256274 0.725310 2 1 0 0.000000 2.291295 1.322880 3 5 0 0.000000 0.000000 -1.450621 4 1 0 0.000000 0.000000 -2.645759 5 5 0 0.000000 -1.256274 0.725310 6 1 0 0.000000 -2.291295 1.322880 7 7 0 0.000000 0.000000 1.409615 8 1 0 0.000000 0.000000 2.419220 9 7 0 0.000000 1.220763 -0.704808 10 1 0 0.000000 2.095106 -1.209610 11 7 0 0.000000 -1.220763 -0.704808 12 1 0 0.000000 -2.095106 -1.209610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689380 5.2689378 2.6344690 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7527385108 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472902. 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) = -242.684598157 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=33413415. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 4.71D+01 3.44D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 4.70D+00 5.87D-01. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 6.37D-02 4.04D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 4.75D-04 3.60D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 1.37D-06 1.89D-04. 23 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 1.35D-09 7.20D-06. 5 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 1.10D-12 1.70D-07. 1 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 6.68D-16 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 164 with 27 vectors. Isotropic polarizability for W= 0.000000 50.84 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) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31548 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88858 -0.83521 -0.83521 -0.55144 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43413 -0.43412 -0.43204 Alpha occ. eigenvalues -- -0.38641 -0.36136 -0.31987 -0.31987 -0.27596 Alpha occ. eigenvalues -- -0.27596 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08951 0.11826 0.11826 Alpha virt. eigenvalues -- 0.12497 0.16901 0.19645 0.19646 0.24258 Alpha virt. eigenvalues -- 0.27188 0.27189 0.28694 0.34552 0.34554 Alpha virt. eigenvalues -- 0.42107 0.45507 0.45507 0.47907 0.47911 Alpha virt. eigenvalues -- 0.50090 0.55313 0.55315 0.63687 0.67018 Alpha virt. eigenvalues -- 0.76388 0.76395 0.79014 0.79016 0.83803 Alpha virt. eigenvalues -- 0.83803 0.87424 0.88036 0.88503 0.88913 Alpha virt. eigenvalues -- 0.88913 1.02088 1.07203 1.07203 1.09347 Alpha virt. eigenvalues -- 1.11120 1.12880 1.20974 1.20974 1.24713 Alpha virt. eigenvalues -- 1.24714 1.30840 1.30840 1.31026 1.42169 Alpha virt. eigenvalues -- 1.42171 1.49845 1.66273 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80279 1.80281 1.84811 1.84812 1.91410 Alpha virt. eigenvalues -- 1.93285 1.93286 1.98928 2.14873 2.14873 Alpha virt. eigenvalues -- 2.29931 2.32502 2.33083 2.33084 2.34717 Alpha virt. eigenvalues -- 2.34717 2.35684 2.37700 2.37700 2.44118 Alpha virt. eigenvalues -- 2.47267 2.49595 2.49596 2.59844 2.59844 Alpha virt. eigenvalues -- 2.71138 2.71139 2.73542 2.90040 2.90040 Alpha virt. eigenvalues -- 2.90133 3.11372 3.14805 3.14805 3.15230 Alpha virt. eigenvalues -- 3.44207 3.44207 3.56605 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02066 4.16645 4.16646 4.31294 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -14.31548 -14.31547 -14.31547 -6.74680 -6.74679 1 1 B 1S 0.00000 0.00000 0.00001 0.57696 0.70198 2 2S 0.00011 0.00010 0.00020 0.03298 0.03997 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00033 -0.00001 -0.00018 -0.00140 -0.00105 5 2PZ 0.00028 -0.00028 -0.00022 -0.00081 -0.00054 6 3S -0.00036 -0.00041 -0.00047 -0.00464 -0.00844 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00023 0.00002 0.00001 -0.00489 0.00199 9 3PZ -0.00022 0.00022 0.00009 -0.00283 0.00169 10 4XX -0.00004 -0.00004 -0.00005 -0.00592 -0.00726 11 4YY 0.00021 -0.00002 0.00007 -0.00460 -0.00672 12 4ZZ -0.00003 0.00021 0.00022 -0.00481 -0.00603 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 -0.00015 0.00000 -0.00006 0.00021 -0.00025 16 2 H 1S 0.00001 0.00001 0.00001 -0.00061 -0.00051 17 2S 0.00002 0.00000 0.00006 0.00410 -0.00031 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00001 0.00001 0.00001 0.00001 -0.00010 20 3PZ 0.00000 0.00001 0.00001 0.00001 -0.00011 21 3 B 1S 0.00000 0.00000 0.00001 0.56576 0.00000 22 2S -0.00007 0.00000 0.00024 0.03235 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00048 0.00000 0.00000 -0.00011 25 2PZ -0.00010 0.00000 0.00032 0.00159 0.00000 26 3S 0.00034 0.00000 -0.00064 -0.00450 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -0.00036 0.00000 0.00000 -0.00094 29 3PZ 0.00013 0.00000 -0.00011 0.00569 0.00000 30 4XX 0.00003 0.00000 -0.00007 -0.00580 0.00000 31 4YY -0.00011 0.00000 0.00029 -0.00482 0.00000 32 4ZZ -0.00003 0.00000 0.00008 -0.00438 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00023 0.00000 0.00000 0.00044 36 4 H 1S 0.00000 0.00000 0.00001 -0.00060 0.00000 37 2S 0.00001 0.00000 0.00006 0.00411 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.00001 0.00000 0.00000 0.00009 40 3PZ 0.00001 0.00000 -0.00002 -0.00002 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57696 -0.70198 42 2S 0.00011 -0.00010 0.00020 0.03298 -0.03997 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00033 -0.00001 0.00018 0.00140 -0.00105 45 2PZ 0.00028 0.00028 -0.00022 -0.00081 0.00054 46 3S -0.00036 0.00041 -0.00047 -0.00464 0.00844 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY -0.00023 0.00002 -0.00001 0.00489 0.00199 49 3PZ -0.00022 -0.00022 0.00009 -0.00283 -0.00169 50 4XX -0.00004 0.00004 -0.00005 -0.00592 0.00726 51 4YY 0.00021 0.00002 0.00007 -0.00460 0.00672 52 4ZZ -0.00003 -0.00021 0.00022 -0.00481 0.00603 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00015 0.00000 0.00006 -0.00021 -0.00025 56 6 H 1S 0.00001 -0.00001 0.00001 -0.00061 0.00051 57 2S 0.00002 0.00000 0.00006 0.00410 0.00031 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00001 0.00001 -0.00001 -0.00001 -0.00010 60 3PZ 0.00000 -0.00001 0.00001 0.00001 0.00011 61 7 N 1S 0.92173 0.00000 0.36831 -0.00007 0.00000 62 2S 0.03232 0.00000 0.01300 0.00097 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00027 65 2PZ 0.00043 0.00000 0.00015 -0.00038 0.00000 66 3S 0.00415 0.00000 0.00153 -0.00856 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00003 0.00000 0.00000 -0.00317 69 3PZ -0.00008 0.00000 0.00013 0.00494 0.00000 70 4XX -0.00787 0.00000 -0.00311 0.00066 0.00000 71 4YY -0.00803 0.00000 -0.00323 0.00041 0.00000 72 4ZZ -0.00776 0.00000 -0.00318 0.00006 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00003 0.00000 0.00000 -0.00035 76 8 H 1S 0.00020 0.00000 0.00010 -0.00023 0.00000 77 2S -0.00038 0.00000 -0.00025 0.00026 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 0.00056 80 3PZ 0.00010 0.00000 0.00001 -0.00025 0.00000 81 9 N 1S -0.26043 0.70187 0.65177 -0.00007 -0.00025 82 2S -0.00911 0.02460 0.02293 0.00098 -0.00013 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY -0.00011 0.00028 0.00025 -0.00032 -0.00003 85 2PZ 0.00006 -0.00016 -0.00014 0.00019 0.00017 86 3S -0.00121 0.00318 0.00282 -0.00858 0.00102 87 3PX 0.00000 0.00000 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-0.00109 0.00000 -0.00395 0.00000 -0.00001 107 3PX 0.00000 -0.00674 0.00000 0.00000 0.00000 108 3PY -0.00395 0.00000 -0.00413 0.00000 -0.00004 109 3PZ 0.00000 0.00000 0.00000 0.00207 0.00000 110 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 111 4YY 0.00031 0.00000 0.00055 0.00000 0.00000 112 4ZZ -0.00005 0.00000 -0.00009 0.00000 0.00000 113 4XY 0.00000 0.00012 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 116 12 H 1S 0.00004 0.00000 0.00010 0.00001 0.00000 117 2S 0.00057 0.00000 0.00127 0.00006 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00058 92 4ZZ -0.00001 0.00049 93 4XY 0.00000 0.00000 0.00007 94 4XZ 0.00000 0.00000 0.00000 0.00010 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 96 10 H 1S 0.00190 -0.00076 0.00000 0.00000 0.00213 97 2S 0.00168 -0.00051 0.00000 0.00000 0.00029 98 3PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 99 3PY 0.00001 -0.00007 0.00000 0.00000 0.00005 100 3PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00031 -0.00005 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 108 3PY 0.00055 -0.00009 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.07936 0.07778 98 3PX 0.00000 0.00000 0.00058 99 3PY 0.00000 0.00000 0.00000 0.00093 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00010 0.00127 0.00000 0.00000 0.00000 109 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38287 103 2PX 0.00000 0.00000 0.57228 104 2PY 0.00000 0.00000 0.00000 0.50633 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.53804 106 3S -0.03114 0.30349 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.22454 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11305 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.11647 110 4XX -0.00055 -0.00793 0.00000 0.00000 0.00000 111 4YY -0.00074 -0.00332 0.00000 0.00000 0.00000 112 4ZZ -0.00076 -0.00307 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02941 0.00000 0.07213 0.02404 117 2S -0.00033 0.00215 0.00000 0.02806 0.00935 118 3PX 0.00000 0.00000 0.00275 0.00000 0.00000 119 3PY -0.00034 0.00403 0.00000 0.00110 0.00293 120 3PZ -0.00011 0.00134 0.00000 0.00293 0.00018 106 107 108 109 110 106 3S 0.41235 107 3PX 0.00000 0.32851 108 3PY 0.00000 0.00000 0.09574 109 3PZ 0.00000 0.00000 0.00000 0.09665 110 4XX -0.00826 0.00000 0.00000 0.00000 0.00060 111 4YY -0.00317 0.00000 0.00000 0.00000 0.00005 112 4ZZ -0.00348 0.00000 0.00000 0.00000 0.00010 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04690 0.00000 0.05339 0.01780 -0.00103 117 2S 0.00348 0.00000 0.03408 0.01136 -0.00096 118 3PX 0.00000 0.00334 0.00000 0.00000 0.00000 119 3PY 0.00268 0.00000 -0.00001 0.00071 -0.00007 120 3PZ 0.00089 0.00000 0.00071 0.00066 -0.00002 111 112 113 114 115 111 4YY 0.00058 112 4ZZ -0.00001 0.00049 113 4XY 0.00000 0.00000 0.00007 114 4XZ 0.00000 0.00000 0.00000 0.00010 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 116 12 H 1S 0.00190 -0.00076 0.00000 0.00000 0.00213 117 2S 0.00168 -0.00051 0.00000 0.00000 0.00029 118 3PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 119 3PY 0.00001 -0.00007 0.00000 0.00000 0.00005 120 3PZ -0.00003 0.00000 0.00000 0.00000 -0.00001 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.07936 0.07778 118 3PX 0.00000 0.00000 0.00058 119 3PY 0.00000 0.00000 0.00000 0.00093 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54677 3 2PX 0.25165 4 2PY 0.63445 5 2PZ 0.61140 6 3S 0.24546 7 3PX 0.16723 8 3PY 0.09924 9 3PZ 0.05926 10 4XX -0.02133 11 4YY 0.02596 12 4ZZ 0.02928 13 4XY 0.00820 14 4XZ 0.01362 15 4YZ 0.02979 16 2 H 1S 0.52870 17 2S 0.55204 18 3PX 0.00052 19 3PY 0.00395 20 3PZ 0.00160 21 3 B 1S 1.99177 22 2S 0.54676 23 2PX 0.25164 24 2PY 0.59987 25 2PZ 0.64597 26 3S 0.24551 27 3PX 0.16729 28 3PY 0.03929 29 3PZ 0.11924 30 4XX -0.02133 31 4YY 0.02930 32 4ZZ 0.02267 33 4XY 0.01632 34 4XZ 0.00549 35 4YZ 0.03306 36 4 H 1S 0.52870 37 2S 0.55202 38 3PX 0.00052 39 3PY 0.00042 40 3PZ 0.00513 41 5 B 1S 1.99177 42 2S 0.54677 43 2PX 0.25165 44 2PY 0.63445 45 2PZ 0.61140 46 3S 0.24546 47 3PX 0.16723 48 3PY 0.09924 49 3PZ 0.05926 50 4XX -0.02133 51 4YY 0.02596 52 4ZZ 0.02928 53 4XY 0.00820 54 4XZ 0.01362 55 4YZ 0.02979 56 6 H 1S 0.52870 57 2S 0.55204 58 3PX 0.00052 59 3PY 0.00395 60 3PZ 0.00160 61 7 N 1S 1.99164 62 2S 0.77180 63 2PX 0.86382 64 2PY 0.88752 65 2PZ 0.80683 66 3S 0.79843 67 3PX 0.68626 68 3PY 0.33529 69 3PZ 0.34988 70 4XX -0.01870 71 4YY -0.00296 72 4ZZ -0.00371 73 4XY 0.00113 74 4XZ 0.00056 75 4YZ 0.00303 76 8 H 1S 0.52091 77 2S 0.20137 78 3PX 0.00700 79 3PY 0.00600 80 3PZ 0.01429 81 9 N 1S 1.99164 82 2S 0.77179 83 2PX 0.86382 84 2PY 0.82700 85 2PZ 0.86734 86 3S 0.79847 87 3PX 0.68626 88 3PY 0.34623 89 3PZ 0.33896 90 4XX -0.01870 91 4YY -0.00543 92 4ZZ -0.00505 93 4XY 0.00070 94 4XZ 0.00099 95 4YZ 0.00683 96 10 H 1S 0.52091 97 2S 0.20137 98 3PX 0.00700 99 3PY 0.01221 100 3PZ 0.00807 101 11 N 1S 1.99164 102 2S 0.77179 103 2PX 0.86382 104 2PY 0.82700 105 2PZ 0.86734 106 3S 0.79847 107 3PX 0.68626 108 3PY 0.34623 109 3PZ 0.33896 110 4XX -0.01870 111 4YY -0.00543 112 4ZZ -0.00505 113 4XY 0.00070 114 4XZ 0.00099 115 4YZ 0.00683 116 12 H 1S 0.52091 117 2S 0.20137 118 3PX 0.00700 119 3PY 0.01221 120 3PZ 0.00807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477722 0.383113 -0.008998 0.002910 -0.009006 0.002912 2 H 0.383113 0.779721 0.002911 -0.000098 0.002912 -0.000098 3 B -0.008998 0.002911 3.477815 0.383123 -0.008998 0.002911 4 H 0.002910 -0.000098 0.383123 0.779696 0.002910 -0.000098 5 B -0.009006 0.002912 -0.008998 0.002910 3.477722 0.383113 6 H 0.002912 -0.000098 0.002911 -0.000098 0.383113 0.779721 7 N 0.460206 -0.037351 -0.017058 -0.000061 0.460206 -0.037351 8 H -0.030045 -0.003444 0.000832 0.000008 -0.030045 -0.003444 9 N 0.460180 -0.037352 0.460207 -0.037352 -0.017048 -0.000061 10 H -0.030040 -0.003444 -0.030045 -0.003445 0.000832 0.000008 11 N -0.017048 -0.000061 0.460207 -0.037352 0.460180 -0.037352 12 H 0.000832 0.000008 -0.030045 -0.003445 -0.030040 -0.003444 7 8 9 10 11 12 1 B 0.460206 -0.030045 0.460180 -0.030040 -0.017048 0.000832 2 H -0.037351 -0.003444 -0.037352 -0.003444 -0.000061 0.000008 3 B -0.017058 0.000832 0.460207 -0.030045 0.460207 -0.030045 4 H -0.000061 0.000008 -0.037352 -0.003445 -0.037352 -0.003445 5 B 0.460206 -0.030045 -0.017048 0.000832 0.460180 -0.030040 6 H -0.037351 -0.003444 -0.000061 0.000008 -0.037352 -0.003444 7 N 6.334667 0.356260 -0.026584 0.002239 -0.026584 0.002239 8 H 0.356260 0.455175 0.002239 -0.000107 0.002239 -0.000107 9 N -0.026584 0.002239 6.334729 0.356265 -0.026598 0.002239 10 H 0.002239 -0.000107 0.356265 0.455167 0.002239 -0.000107 11 N -0.026584 0.002239 -0.026598 0.002239 6.334729 0.356265 12 H 0.002239 -0.000107 0.002239 -0.000107 0.356265 0.455167 Mulliken charges: 1 1 B 0.307263 2 H -0.086815 3 B 0.307137 4 H -0.086796 5 B 0.307263 6 H -0.086815 7 N -0.470829 8 H 0.250442 9 N -0.470864 10 H 0.250439 11 N -0.470864 12 H 0.250439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220448 3 B 0.220341 5 B 0.220448 7 N -0.220388 9 N -0.220425 11 N -0.220425 APT charges: 1 1 B 0.838026 2 H -0.206540 3 B 0.838122 4 H -0.206486 5 B 0.838026 6 H -0.206540 7 N -0.820650 8 H 0.189109 9 N -0.820585 10 H 0.189051 11 N -0.820585 12 H 0.189051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631486 3 B 0.631636 5 B 0.631486 7 N -0.631541 9 N -0.631534 11 N -0.631534 Electronic spatial extent (au): = 476.2352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8206 YY= -33.2470 ZZ= -33.2474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3823 YY= 1.1913 ZZ= 1.1909 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.4065 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0004 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.4062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6038 YYYY= -303.8579 ZZZZ= -303.8587 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7514 XXZZ= -61.7524 YYZZ= -101.2866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977527385108D+02 E-N=-9.595076224100D+02 KE= 2.403809268461D+02 Symmetry A1 KE= 1.512555379699D+02 Symmetry A2 KE= 2.951017402056D+00 Symmetry B1 KE= 5.237147266219D+00 Symmetry B2 KE= 8.093722420793D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.315476 21.954818 2 (B2)--O -14.315475 21.954822 3 (A1)--O -14.315472 21.954759 4 (A1)--O -6.746799 10.796652 5 (B2)--O -6.746791 10.794920 6 (A1)--O -6.746791 10.794921 7 (A1)--O -0.888581 1.825079 8 (A1)--O -0.835207 1.979296 9 (B2)--O -0.835206 1.979300 10 (A1)--O -0.551436 1.276674 11 (B2)--O -0.524554 1.473265 12 (A1)--O -0.524553 1.473266 13 (A1)--O -0.434125 1.481567 14 (B2)--O -0.434124 1.481559 15 (B2)--O -0.432035 1.596678 16 (A1)--O -0.386410 0.902674 17 (B1)--O -0.361361 1.143104 18 (B2)--O -0.319870 1.188068 19 (A1)--O -0.319868 1.188064 20 (B1)--O -0.275962 1.475469 21 (A2)--O -0.275957 1.475509 22 (A2)--V 0.024236 1.052946 23 (B1)--V 0.024239 1.052967 24 (A1)--V 0.089506 1.039969 25 (B2)--V 0.118258 1.085470 26 (A1)--V 0.118258 1.085506 27 (B1)--V 0.124970 1.392622 28 (A1)--V 0.169014 1.091823 29 (A1)--V 0.196450 1.111491 30 (B2)--V 0.196461 1.111502 31 (B2)--V 0.242581 0.752582 32 (B2)--V 0.271884 1.069686 33 (A1)--V 0.271891 1.069666 34 (A1)--V 0.286941 1.027513 35 (A1)--V 0.345516 1.607891 36 (B2)--V 0.345543 1.608158 37 (B1)--V 0.421074 1.588820 38 (A1)--V 0.455069 1.253614 39 (B2)--V 0.455072 1.253620 40 (B1)--V 0.479071 1.517032 41 (A2)--V 0.479114 1.516971 42 (A1)--V 0.500899 1.392055 43 (A1)--V 0.553132 2.133878 44 (B2)--V 0.553153 2.133812 45 (A1)--V 0.636873 3.007068 46 (B2)--V 0.670184 2.914039 47 (A1)--V 0.763884 2.072595 48 (B2)--V 0.763949 2.072463 49 (A2)--V 0.790144 2.857683 50 (B1)--V 0.790159 2.857647 51 (B2)--V 0.838034 2.552859 52 (A1)--V 0.838035 2.552860 53 (A1)--V 0.874237 1.930821 54 (B1)--V 0.880363 2.876478 55 (A1)--V 0.885033 2.843118 56 (B2)--V 0.889127 2.602354 57 (A1)--V 0.889131 2.602329 58 (B2)--V 1.020878 2.261854 59 (B2)--V 1.072030 2.406557 60 (A1)--V 1.072034 2.406581 61 (A2)--V 1.093470 2.039238 62 (A1)--V 1.111197 2.632812 63 (B1)--V 1.128800 2.032241 64 (A2)--V 1.209739 2.101259 65 (B1)--V 1.209740 2.101259 66 (A1)--V 1.247125 2.313250 67 (B2)--V 1.247143 2.313299 68 (B1)--V 1.308399 2.291390 69 (A2)--V 1.308399 2.291392 70 (A1)--V 1.310264 2.176545 71 (B2)--V 1.421690 2.745745 72 (A1)--V 1.421712 2.745815 73 (A1)--V 1.498454 2.514455 74 (B2)--V 1.662726 3.325236 75 (A1)--V 1.744785 3.158741 76 (B2)--V 1.744796 3.158839 77 (A1)--V 1.802788 3.024115 78 (B2)--V 1.802813 3.023949 79 (A2)--V 1.848113 2.818293 80 (B1)--V 1.848117 2.818288 81 (B1)--V 1.914096 2.886638 82 (B2)--V 1.932849 3.311037 83 (A1)--V 1.932858 3.311041 84 (A1)--V 1.989276 3.270865 85 (A2)--V 2.148731 3.311249 86 (B1)--V 2.148732 3.311250 87 (B2)--V 2.299312 3.603657 88 (B1)--V 2.325024 3.123888 89 (A1)--V 2.330834 3.547983 90 (B2)--V 2.330844 3.547976 91 (A2)--V 2.347170 3.140963 92 (B1)--V 2.347173 3.140966 93 (A1)--V 2.356845 3.796820 94 (A1)--V 2.377001 3.712245 95 (B2)--V 2.377002 3.712256 96 (B2)--V 2.441180 3.420107 97 (A2)--V 2.472666 3.627618 98 (B2)--V 2.495945 3.783643 99 (A1)--V 2.495960 3.783592 100 (B1)--V 2.598437 3.554068 101 (A2)--V 2.598439 3.554070 102 (B2)--V 2.711385 4.140700 103 (A1)--V 2.711391 4.140746 104 (B1)--V 2.735416 3.729582 105 (A1)--V 2.900395 4.501293 106 (B2)--V 2.900396 4.501272 107 (A1)--V 2.901327 4.661987 108 (B2)--V 3.113719 4.564775 109 (A1)--V 3.148048 4.608398 110 (B2)--V 3.148048 4.608400 111 (A1)--V 3.152303 5.005598 112 (A1)--V 3.442071 5.693548 113 (B2)--V 3.442073 5.693611 114 (A1)--V 3.566054 6.697332 115 (A1)--V 3.629227 7.638743 116 (B2)--V 3.629231 7.638743 117 (A1)--V 4.020662 7.867687 118 (B2)--V 4.166447 9.794959 119 (A1)--V 4.166460 9.794991 120 (A1)--V 4.312940 8.871203 Total kinetic energy from orbitals= 2.403809268461D+02 Exact polarizability: 27.638 0.000 62.438 0.000 0.000 62.435 Approx polarizability: 40.287 0.000 84.811 0.000 0.000 84.808 ******************************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: Borazine frequency and MOs calculation Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65183 2 B 1 S Val( 2S) 0.62932 0.07003 3 B 1 S Ryd( 3S) 0.00092 0.77051 4 B 1 S Ryd( 4S) 0.00018 3.14002 5 B 1 px Val( 2p) 0.37016 0.01426 6 B 1 px Ryd( 3p) 0.00048 0.44325 7 B 1 py Val( 2p) 0.68987 0.19752 8 B 1 py Ryd( 3p) 0.00366 0.57876 9 B 1 pz Val( 2p) 0.54933 0.19365 10 B 1 pz Ryd( 3p) 0.00446 0.49244 11 B 1 dxy Ryd( 3d) 0.00072 1.52582 12 B 1 dxz Ryd( 3d) 0.00102 1.56185 13 B 1 dyz Ryd( 3d) 0.00150 2.20037 14 B 1 dx2y2 Ryd( 3d) 0.00081 1.97097 15 B 1 dz2 Ryd( 3d) 0.00146 2.01997 16 H 2 S Val( 1S) 1.07587 0.00994 17 H 2 S Ryd( 2S) 0.00025 0.73754 18 H 2 px Ryd( 2p) 0.00001 2.22593 19 H 2 py Ryd( 2p) 0.00032 2.82212 20 H 2 pz Ryd( 2p) 0.00011 2.54033 21 B 3 S Cor( 1S) 1.99917 -6.65182 22 B 3 S Val( 2S) 0.62932 0.07002 23 B 3 S Ryd( 3S) 0.00092 0.77042 24 B 3 S Ryd( 4S) 0.00018 3.14006 25 B 3 px Val( 2p) 0.37019 0.01426 26 B 3 px Ryd( 3p) 0.00048 0.44318 27 B 3 py Val( 2p) 0.47906 0.19170 28 B 3 py Ryd( 3p) 0.00486 0.44924 29 B 3 pz Val( 2p) 0.76015 0.19946 30 B 3 pz Ryd( 3p) 0.00325 0.62184 31 B 3 dxy Ryd( 3d) 0.00118 1.57986 32 B 3 dxz Ryd( 3d) 0.00057 1.50781 33 B 3 dyz Ryd( 3d) 0.00190 2.02969 34 B 3 dx2y2 Ryd( 3d) 0.00073 1.95043 35 B 3 dz2 Ryd( 3d) 0.00113 2.21114 36 H 4 S Val( 1S) 1.07586 0.00995 37 H 4 S Ryd( 2S) 0.00025 0.73753 38 H 4 px Ryd( 2p) 0.00001 2.22594 39 H 4 py Ryd( 2p) 0.00001 2.39944 40 H 4 pz Ryd( 2p) 0.00042 2.96302 41 B 5 S Cor( 1S) 1.99917 -6.65183 42 B 5 S Val( 2S) 0.62932 0.07003 43 B 5 S Ryd( 3S) 0.00092 0.77051 44 B 5 S Ryd( 4S) 0.00018 3.14002 45 B 5 px Val( 2p) 0.37016 0.01426 46 B 5 px Ryd( 3p) 0.00048 0.44325 47 B 5 py Val( 2p) 0.68987 0.19752 48 B 5 py Ryd( 3p) 0.00366 0.57876 49 B 5 pz Val( 2p) 0.54933 0.19365 50 B 5 pz Ryd( 3p) 0.00446 0.49244 51 B 5 dxy Ryd( 3d) 0.00072 1.52582 52 B 5 dxz Ryd( 3d) 0.00102 1.56185 53 B 5 dyz Ryd( 3d) 0.00150 2.20037 54 B 5 dx2y2 Ryd( 3d) 0.00081 1.97097 55 B 5 dz2 Ryd( 3d) 0.00146 2.01997 56 H 6 S Val( 1S) 1.07587 0.00994 57 H 6 S Ryd( 2S) 0.00025 0.73754 58 H 6 px Ryd( 2p) 0.00001 2.22593 59 H 6 py Ryd( 2p) 0.00032 2.82212 60 H 6 pz Ryd( 2p) 0.00011 2.54033 61 N 7 S Cor( 1S) 1.99943 -14.13061 62 N 7 S Val( 2S) 1.38315 -0.58958 63 N 7 S Ryd( 3S) 0.00034 1.59087 64 N 7 S Ryd( 4S) 0.00002 3.78963 65 N 7 px Val( 2p) 1.62703 -0.22316 66 N 7 px Ryd( 3p) 0.00005 0.82008 67 N 7 py Val( 2p) 1.60175 -0.28168 68 N 7 py Ryd( 3p) 0.00094 1.15444 69 N 7 pz Val( 2p) 1.48626 -0.22339 70 N 7 pz Ryd( 3p) 0.00238 1.28120 71 N 7 dxy Ryd( 3d) 0.00004 1.98329 72 N 7 dxz Ryd( 3d) 0.00007 1.94412 73 N 7 dyz Ryd( 3d) 0.00014 2.54186 74 N 7 dx2y2 Ryd( 3d) 0.00031 2.44623 75 N 7 dz2 Ryd( 3d) 0.00048 2.64681 76 H 8 S Val( 1S) 0.56568 0.16544 77 H 8 S Ryd( 2S) 0.00101 0.62883 78 H 8 px Ryd( 2p) 0.00039 2.26818 79 H 8 py Ryd( 2p) 0.00035 2.51066 80 H 8 pz Ryd( 2p) 0.00053 3.09306 81 N 9 S Cor( 1S) 1.99943 -14.13061 82 N 9 S Val( 2S) 1.38314 -0.58957 83 N 9 S Ryd( 3S) 0.00034 1.59094 84 N 9 S Ryd( 4S) 0.00002 3.78949 85 N 9 px Val( 2p) 1.62704 -0.22316 86 N 9 px Ryd( 3p) 0.00005 0.82005 87 N 9 py Val( 2p) 1.51513 -0.23796 88 N 9 py Ryd( 3p) 0.00202 1.24946 89 N 9 pz Val( 2p) 1.57288 -0.26710 90 N 9 pz Ryd( 3p) 0.00130 1.18612 91 N 9 dxy Ryd( 3d) 0.00006 1.95391 92 N 9 dxz Ryd( 3d) 0.00005 1.97350 93 N 9 dyz Ryd( 3d) 0.00033 2.68411 94 N 9 dx2y2 Ryd( 3d) 0.00040 2.42235 95 N 9 dz2 Ryd( 3d) 0.00021 2.52844 96 H 10 S Val( 1S) 0.56568 0.16544 97 H 10 S Ryd( 2S) 0.00101 0.62883 98 H 10 px Ryd( 2p) 0.00039 2.26818 99 H 10 py Ryd( 2p) 0.00049 2.94746 100 H 10 pz Ryd( 2p) 0.00040 2.65626 101 N 11 S Cor( 1S) 1.99943 -14.13061 102 N 11 S Val( 2S) 1.38314 -0.58957 103 N 11 S Ryd( 3S) 0.00034 1.59094 104 N 11 S Ryd( 4S) 0.00002 3.78949 105 N 11 px Val( 2p) 1.62704 -0.22316 106 N 11 px Ryd( 3p) 0.00005 0.82005 107 N 11 py Val( 2p) 1.51513 -0.23796 108 N 11 py Ryd( 3p) 0.00202 1.24946 109 N 11 pz Val( 2p) 1.57288 -0.26710 110 N 11 pz Ryd( 3p) 0.00130 1.18612 111 N 11 dxy Ryd( 3d) 0.00006 1.95391 112 N 11 dxz Ryd( 3d) 0.00005 1.97350 113 N 11 dyz Ryd( 3d) 0.00033 2.68411 114 N 11 dx2y2 Ryd( 3d) 0.00040 2.42235 115 N 11 dz2 Ryd( 3d) 0.00021 2.52844 116 H 12 S Val( 1S) 0.56568 0.16544 117 H 12 S Ryd( 2S) 0.00101 0.62883 118 H 12 px Ryd( 2p) 0.00039 2.26818 119 H 12 py Ryd( 2p) 0.00049 2.94746 120 H 12 pz Ryd( 2p) 0.00040 2.65626 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74693 1.99917 2.23868 0.01521 4.25307 H 2 -0.07656 0.00000 1.07587 0.00069 1.07656 B 3 0.74690 1.99917 2.23872 0.01521 4.25310 H 4 -0.07655 0.00000 1.07586 0.00069 1.07655 B 5 0.74693 1.99917 2.23868 0.01521 4.25307 H 6 -0.07656 0.00000 1.07587 0.00069 1.07656 N 7 -1.10240 1.99943 6.09819 0.00478 8.10240 H 8 0.43203 0.00000 0.56568 0.00228 0.56797 N 9 -1.10240 1.99943 6.09819 0.00478 8.10240 H 10 0.43204 0.00000 0.56568 0.00228 0.56796 N 11 -1.10240 1.99943 6.09819 0.00478 8.10240 H 12 0.43204 0.00000 0.56568 0.00228 0.56796 ======================================================================= * Total * 0.00000 11.99579 29.93529 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93529 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.72) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.72) H 12 1S( 0.57) 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 40.69810 1.30190 6 12 0 3 3 3 0.03 2(2) 1.90 40.69810 1.30190 6 12 0 3 3 3 0.03 3(1) 1.80 41.27959 0.72041 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28380 ( 97.613% of 30) ================== ============================ Total Lewis 41.27959 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67714 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72041 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98669) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.46%)p 1.67( 62.48%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 -0.0144 -0.0053 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 ( 76.47%) 0.8745* N 7 s( 38.54%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 0.7071 -0.0001 -0.3380 0.0159 0.0000 0.0000 -0.0057 -0.0095 0.0005 3. (1.82089) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0573 0.0220 0.0000 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0046 0.0000 0.0000 0.0000 4. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.0223 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 ( 76.47%) 0.8745* N 9 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 0.0608 0.0138 0.7813 -0.0080 0.0000 0.0000 0.0009 -0.0038 0.0104 5. (1.98669) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.46%)p 1.67( 62.48%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.7900 0.0269 0.0000 0.0000 0.0000 0.0033 0.0253 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 6. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0573 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 ( 76.47%) 0.8745* N 9 s( 38.54%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0000 0.0000 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0066 0.0087 -0.0019 7. (1.82090) BD ( 2) B 3 - N 9 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0477 0.0386 0.0000 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0019 0.0000 0.0000 0.0000 8. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0573 0.4320 -0.0085 0.0000 0.0000 -0.0417 -0.0266 -0.0049 ( 76.47%) 0.8745* N 11 s( 38.54%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0066 -0.0087 0.0019 9. (1.98669) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.46%)p 1.67( 62.48%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 -0.0144 -0.0053 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 ( 76.47%) 0.8745* N 7 s( 38.54%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0000 0.0000 0.7071 -0.0001 0.3380 -0.0159 0.0000 0.0000 -0.0057 0.0095 -0.0005 11. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 0.0223 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0046 0.0491 ( 76.47%) 0.8745* N 11 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 -0.0608 -0.0138 0.7813 -0.0080 0.0000 0.0000 -0.0009 -0.0038 0.0104 12. (1.82089) BD ( 2) B 5 - N 11 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0607 0.0000 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0038 0.0027 0.0000 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.84%)p 3.38( 77.13%)d 0.00( 0.03%) -0.0002 0.4777 -0.0114 0.0006 0.0000 0.0000 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 -0.0042 0.0165 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0000 -0.0295 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.84%)p 3.38( 77.13%)d 0.00( 0.03%) -0.0002 0.4777 -0.0114 0.0006 0.0000 0.0000 0.7605 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.84%)p 3.38( 77.13%)d 0.00( 0.03%) 0.0002 -0.4777 0.0114 -0.0006 0.0000 0.0000 0.7605 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0134 0.0300 0.0000 0.0000 -0.0350 -0.7742 -0.0202 -0.4473 0.0000 0.0000 0.3830 -0.1522 -0.1675 23. (0.00273) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4985 -0.0709 0.8629 0.0000 0.0000 -0.0065 -0.0058 -0.0100 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0477 0.0156 0.0000 0.0000 0.0000 0.0000 -0.5074 0.8603 0.0000 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.73%)p 0.03( 3.02%)d 0.12( 10.25%) 0.0000 0.0144 0.9311 0.0055 0.0000 0.0000 -0.0257 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2760 -0.0533 -0.1531 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0288 -0.0090 0.0499 0.0156 0.0000 0.0000 0.4991 0.4322 0.7486 27. (0.00021) RY*( 6) B 1 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 0.0000 0.0000 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0965 0.1395 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.19%)d 0.58( 36.81%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.7949 0.0000 0.0000 0.0000 0.0000 -0.5162 -0.3187 0.0000 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 24.83%)p 0.53( 13.11%)d 2.50( 62.06%) 30. (0.00001) RY*( 9) B 1 s( 1.64%)p 1.28( 2.11%)d58.60( 96.25%) 31. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00( 36.94%)d 1.71( 63.06%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0303 0.0175 33. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00001) RY*( 3) H 2 s( 0.12%)p99.99( 99.88%) 35. (0.00001) RY*( 4) H 2 s( 0.04%)p99.99( 99.96%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0135 0.0300 0.0000 0.0000 0.0000 0.0000 0.0404 0.8941 0.0000 0.0000 0.0000 0.1795 0.4071 37. (0.00273) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 0.0000 0.0000 0.0000 0.9987 0.0093 0.0000 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.73%)p 0.03( 3.03%)d 0.12( 10.24%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0000 0.0000 0.0297 -0.1715 0.0000 0.0000 0.0000 0.1857 0.2607 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0180 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 0.0000 0.0000 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 -0.1571 -0.2996 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.19%)d 0.58( 36.81%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7949 0.0000 0.0000 0.0000 0.0000 -0.0184 0.6064 0.0000 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 0.00%)p 1.00( 36.93%)d 1.71( 63.07%) 44. (0.00001) RY*( 9) B 3 s( 4.39%)p 0.25( 1.11%)d21.51( 94.49%) 45. (0.00000) RY*(10) B 3 s( 22.08%)p 0.64( 14.11%)d 2.89( 63.81%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0000 -0.0350 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00001) RY*( 4) H 4 s( 0.16%)p99.99( 99.84%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0134 0.0300 0.0000 0.0000 0.0350 0.7742 -0.0202 -0.4473 0.0000 0.0000 -0.3830 -0.1522 -0.1675 51. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4985 -0.0709 0.8629 0.0000 0.0000 0.0065 -0.0058 -0.0100 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0166 0.0000 0.0000 0.0000 0.0000 0.4912 0.8696 0.0000 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.73%)p 0.03( 3.02%)d 0.12( 10.25%) 0.0000 0.0144 0.9311 0.0055 0.0000 0.0000 0.0257 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2760 -0.0533 -0.1531 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0288 0.0090 0.0499 0.0156 0.0000 0.0000 -0.4991 0.4322 0.7486 55. (0.00021) RY*( 6) B 5 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 0.0000 0.0000 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0965 0.1395 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.19%)d 0.58( 36.81%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.7949 0.0000 0.0000 0.0000 0.0000 0.5346 -0.2869 0.0000 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 24.83%)p 0.53( 13.11%)d 2.50( 62.06%) 58. (0.00001) RY*( 9) B 5 s( 1.64%)p 1.28( 2.11%)d58.60( 96.25%) 59. (0.00000) RY*(10) B 5 s( 0.00%)p 1.00( 36.94%)d 1.71( 63.06%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0303 0.0175 61. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00001) RY*( 3) H 6 s( 0.12%)p99.99( 99.88%) 63. (0.00001) RY*( 4) H 6 s( 0.04%)p99.99( 99.96%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.60( 6.80%) 0.0000 -0.0249 0.0783 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 -0.1306 -0.2257 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.23%)p 0.00( 0.12%)d 0.23( 18.65%) 0.0000 -0.0044 0.8804 0.1927 0.0000 0.0000 0.0000 0.0000 0.0051 0.0344 0.0000 0.0000 0.0000 0.0090 0.4318 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 71. (0.00001) RY*( 8) N 7 s( 18.24%)p 0.30( 5.46%)d 4.18( 76.30%) 72. (0.00001) RY*( 9) N 7 s( 0.02%)p82.59( 1.77%)d99.99( 98.21%) 73. (0.00000) RY*(10) N 7 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.0000 0.1195 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.95( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.60( 6.80%) 0.0000 -0.0249 0.0783 -0.0182 0.0000 0.0000 0.0034 0.8328 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0650 0.1130 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.4977 0.0008 0.8618 0.0000 0.0000 0.0489 -0.0423 -0.0733 80. (0.00010) RY*( 3) N 9 s( 81.23%)p 0.00( 0.12%)d 0.23( 18.65%) 0.0000 -0.0044 0.8805 0.1926 0.0000 0.0000 0.0044 0.0298 -0.0025 -0.0172 0.0000 0.0000 -0.3277 -0.2748 -0.0598 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00002) RY*( 6) N 9 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 84. (0.00001) RY*( 7) N 9 s( 11.59%)p 0.51( 5.94%)d 7.12( 82.48%) 85. (0.00002) RY*( 8) N 9 s( 6.45%)p 0.09( 0.55%)d14.42( 93.00%) 86. (0.00002) RY*( 9) N 9 s( 0.22%)p 7.84( 1.72%)d99.99( 98.06%) 87. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1036 -0.0597 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.94( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.60( 6.80%) 0.0000 -0.0249 0.0783 -0.0182 0.0000 0.0000 -0.0034 -0.8328 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0650 0.1130 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4977 0.0008 0.8618 0.0000 0.0000 -0.0489 -0.0423 -0.0733 94. (0.00010) RY*( 3) N 11 s( 81.23%)p 0.00( 0.12%)d 0.23( 18.65%) 0.0000 -0.0044 0.8805 0.1926 0.0000 0.0000 -0.0044 -0.0298 -0.0025 -0.0172 0.0000 0.0000 0.3277 -0.2748 -0.0598 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00002) RY*( 6) N 11 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 98. (0.00001) RY*( 7) N 11 s( 11.59%)p 0.51( 5.94%)d 7.12( 82.48%) 99. (0.00002) RY*( 8) N 11 s( 6.45%)p 0.09( 0.55%)d14.42( 93.00%) 100. (0.00002) RY*( 9) N 11 s( 0.22%)p 7.84( 1.72%)d99.99( 98.06%) 101. (0.00000) RY*(10) N 11 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 -0.1036 -0.0597 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.94( 98.48%) 106. (0.00615) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.46%)p 1.67( 62.48%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 -0.0144 -0.0053 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 ( 23.53%) -0.4851* N 7 s( 38.54%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 0.7071 -0.0001 -0.3380 0.0159 0.0000 0.0000 -0.0057 -0.0095 0.0005 108. (0.17642) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0573 0.0220 0.0000 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0046 0.0000 0.0000 0.0000 109. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.0223 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 ( 23.53%) -0.4851* N 9 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 0.0608 0.0138 0.7813 -0.0080 0.0000 0.0000 0.0009 -0.0038 0.0104 110. (0.00615) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.46%)p 1.67( 62.48%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.7900 0.0269 0.0000 0.0000 0.0000 0.0033 0.0253 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 111. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0573 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 ( 23.53%) -0.4851* N 9 s( 38.54%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0000 0.0000 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0066 0.0087 -0.0019 112. (0.17643) BD*( 2) B 3 - N 9 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0477 0.0386 0.0000 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0019 0.0000 0.0000 0.0000 113. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0573 0.4320 -0.0085 0.0000 0.0000 -0.0417 -0.0266 -0.0049 ( 23.53%) -0.4851* N 11 s( 38.54%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0066 -0.0087 0.0019 114. (0.00615) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.46%)p 1.67( 62.48%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 -0.0144 -0.0053 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 ( 23.53%) -0.4851* N 7 s( 38.54%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0000 0.0000 0.7071 -0.0001 0.3380 -0.0159 0.0000 0.0000 -0.0057 0.0095 -0.0005 116. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.26%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 0.0223 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0046 0.0491 ( 23.53%) -0.4851* N 11 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0000 0.0000 -0.0608 -0.0138 0.7813 -0.0080 0.0000 0.0000 -0.0009 -0.0038 0.0104 117. (0.17643) BD*( 2) B 5 - N 11 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0607 0.0000 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0038 0.0027 0.0000 0.0000 0.0000 118. (0.01233) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.84%)p 3.38( 77.13%)d 0.00( 0.03%) 0.0002 -0.4777 0.0114 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.8782 -0.0131 0.0000 0.0000 0.0000 0.0042 -0.0165 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0000 0.0295 119. (0.01233) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.84%)p 3.38( 77.13%)d 0.00( 0.03%) 0.0002 -0.4777 0.0114 -0.0006 0.0000 0.0000 -0.7605 -0.0113 0.4391 0.0065 0.0000 0.0000 0.0105 0.0134 -0.0007 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0256 -0.0148 120. (0.01233) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.84%)p 3.38( 77.13%)d 0.00( 0.03%) -0.0002 0.4777 -0.0114 0.0006 0.0000 0.0000 -0.7605 -0.0113 -0.4391 -0.0065 0.0000 0.0000 0.0105 -0.0134 0.0007 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0256 0.0148 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 ======================================================================================== 2. BD ( 1) B 1 - N 7 61.4 270.0 59.1 270.0 2.3 114.5 90.0 4.1 3. BD ( 2) B 1 - N 7 61.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 1) B 1 - N 9 178.6 270.0 179.1 90.0 2.3 5.5 90.0 4.1 6. BD ( 1) B 3 - N 9 58.6 90.0 60.9 90.0 2.3 125.5 270.0 4.1 7. BD ( 2) B 3 - N 9 58.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) B 3 - N 11 58.6 270.0 60.9 270.0 2.3 125.5 90.0 4.1 10. BD ( 1) B 5 - N 7 61.4 90.0 59.1 90.0 2.3 114.5 270.0 4.1 11. BD ( 1) B 5 - N 11 178.6 90.0 179.1 270.0 2.3 5.5 270.0 4.1 12. BD ( 2) B 5 - N 11 178.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 108. BD*( 2) B 1 - N 7 61.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 112. BD*( 2) B 3 - N 9 58.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 117. BD*( 2) B 5 - N 11 178.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 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) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 9 3.39 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 7 3.39 0.91 0.050 2. BD ( 1) B 1 - N 7 / 51. RY*( 2) B 5 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /116. BD*( 1) B 5 - N 11 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 52. RY*( 3) B 5 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 56. RY*( 7) B 5 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /117. BD*( 2) B 5 - N 11 37.58 0.33 0.100 4. BD ( 1) B 1 - N 9 / 37. RY*( 2) B 3 1.29 1.11 0.034 4. BD ( 1) B 1 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 4. BD ( 1) B 1 - N 9 /111. BD*( 1) B 3 - N 9 5.01 1.19 0.069 4. BD ( 1) B 1 - N 9 /113. BD*( 1) B 3 - N 11 0.63 1.19 0.025 4. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /109. BD*( 1) B 1 - N 9 3.39 0.91 0.050 5. BD ( 1) B 3 - H 4 /116. BD*( 1) B 5 - N 11 3.39 0.91 0.050 6. BD ( 1) B 3 - N 9 / 23. RY*( 2) B 1 1.29 1.11 0.034 6. BD ( 1) B 3 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 9 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 6. BD ( 1) B 3 - N 9 /109. BD*( 1) B 1 - N 9 5.01 1.19 0.069 6. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 1) B 3 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 2) B 3 - N 9 / 24. RY*( 3) B 1 0.95 1.85 0.039 7. BD ( 2) B 3 - N 9 / 28. RY*( 7) B 1 1.17 1.08 0.033 7. BD ( 2) B 3 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 7. BD ( 2) B 3 - N 9 /108. BD*( 2) B 1 - N 7 37.58 0.33 0.100 7. BD ( 2) B 3 - N 9 /112. BD*( 2) B 3 - N 9 0.72 0.33 0.014 8. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.11 0.034 8. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 8. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 7 0.63 1.19 0.025 8. BD ( 1) B 3 - N 11 /116. BD*( 1) B 5 - N 11 5.01 1.19 0.069 8. BD ( 1) B 3 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 8. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 7 3.39 0.91 0.050 9. BD ( 1) B 5 - H 6 /113. BD*( 1) B 3 - N 11 3.39 0.91 0.050 10. BD ( 1) B 5 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 10. BD ( 1) B 5 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /109. BD*( 1) B 1 - N 9 0.63 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.11 0.034 11. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 11. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 9 0.63 1.19 0.025 11. BD ( 1) B 5 - N 11 /113. BD*( 1) B 3 - N 11 5.01 1.19 0.069 11. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 5 - N 11 / 38. RY*( 3) B 3 0.95 1.85 0.039 12. BD ( 2) B 5 - N 11 / 42. RY*( 7) B 3 1.17 1.08 0.033 12. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 5 - N 11 /112. BD*( 2) B 3 - N 9 37.58 0.33 0.100 12. BD ( 2) B 5 - N 11 /117. BD*( 2) B 5 - N 11 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.13 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.13 1.12 0.032 13. BD ( 1) N 7 - H 8 /116. BD*( 1) B 5 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - N 9 1.13 1.12 0.032 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 9 1.13 1.12 0.032 14. BD ( 1) N 9 - H 10 /113. BD*( 1) B 3 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 3 - N 11 1.13 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /116. BD*( 1) B 5 - N 11 1.13 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /109. BD*( 1) B 1 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /116. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /113. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 /109. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /111. BD*( 1) B 3 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /113. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.60 0.75 0.104 112. BD*( 2) B 3 - N 9 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 9 / 42. RY*( 7) B 3 1.60 0.75 0.104 117. BD*( 2) B 5 - N 11 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 11 / 56. RY*( 7) B 5 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98669 -0.40383 111(v),115(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68876 115(g),119(v),118(g),114(v) 51(v),116(v) 3. BD ( 2) B 1 - N 7 1.82089 -0.27144 117(v),56(v),52(v),75(v) 108(g) 4. BD ( 1) B 1 - N 9 1.98437 -0.68876 111(g),118(v),119(g),110(v) 37(v),113(v) 5. BD ( 1) B 3 - H 4 1.98669 -0.40383 109(v),116(v),78(v),92(v) 6. BD ( 1) B 3 - N 9 1.98437 -0.68876 109(g),120(v),119(g),106(v) 23(v),107(v) 7. BD ( 2) B 3 - N 9 1.82090 -0.27144 108(v),28(v),24(v),89(v) 112(g) 8. BD ( 1) B 3 - N 11 1.98437 -0.68876 116(g),119(v),120(g),114(v) 51(v),115(v) 9. BD ( 1) B 5 - H 6 1.98669 -0.40383 107(v),113(v),64(v),92(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68876 107(g),120(v),118(g),106(v) 23(v),109(v) 11. BD ( 1) B 5 - N 11 1.98437 -0.68876 113(g),118(v),120(g),110(v) 37(v),111(v) 12. BD ( 2) B 5 - N 11 1.82089 -0.27144 112(v),42(v),38(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61497 109(v),116(v),107(g),115(g) 22(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61497 107(v),113(v),111(g),109(g) 22(v),36(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61497 111(v),115(v),113(g),116(g) 50(v),36(v) 16. CR ( 1) B 1 1.99917 -6.65245 111(v),115(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65245 109(v),116(v),119(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65245 107(v),113(v),118(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13094 23(v),51(v),107(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13094 37(v),23(v),109(g),111(g) 21. CR ( 1) N 11 1.99943 -14.13094 37(v),51(v),113(g),116(g) 22. RY*( 1) B 1 0.00332 0.91870 23. RY*( 2) B 1 0.00273 0.42618 24. RY*( 3) B 1 0.00202 1.57588 25. RY*( 4) B 1 0.00072 0.92309 26. RY*( 5) B 1 0.00042 2.00905 27. RY*( 6) B 1 0.00021 2.78001 28. RY*( 7) B 1 0.00012 0.81104 29. RY*( 8) B 1 0.00000 2.20899 30. RY*( 9) B 1 0.00001 1.84902 31. RY*( 10) B 1 0.00000 1.14342 32. RY*( 1) H 2 0.00025 0.73520 33. RY*( 2) H 2 0.00001 2.22593 34. RY*( 3) H 2 0.00001 2.82195 35. RY*( 4) H 2 0.00001 2.54016 36. RY*( 1) B 3 0.00332 0.91868 37. RY*( 2) B 3 0.00273 0.42618 38. RY*( 3) B 3 0.00202 1.57586 39. RY*( 4) B 3 0.00072 0.92300 40. RY*( 5) B 3 0.00042 2.00904 41. RY*( 6) B 3 0.00021 2.78003 42. RY*( 7) B 3 0.00012 0.81101 43. RY*( 8) B 3 0.00000 1.14341 44. RY*( 9) B 3 0.00001 2.01649 45. RY*( 10) B 3 0.00000 2.04140 46. RY*( 1) H 4 0.00025 0.73519 47. RY*( 2) H 4 0.00001 2.22594 48. RY*( 3) H 4 0.00001 2.39944 49. RY*( 4) H 4 0.00001 2.96267 50. RY*( 1) B 5 0.00332 0.91870 51. RY*( 2) B 5 0.00273 0.42618 52. RY*( 3) B 5 0.00202 1.57583 53. RY*( 4) B 5 0.00072 0.92309 54. RY*( 5) B 5 0.00042 2.00905 55. RY*( 6) B 5 0.00021 2.78001 56. RY*( 7) B 5 0.00012 0.81108 57. RY*( 8) B 5 0.00000 2.20899 58. RY*( 9) B 5 0.00001 1.84902 59. RY*( 10) B 5 0.00000 1.14342 60. RY*( 1) H 6 0.00025 0.73520 61. RY*( 2) H 6 0.00001 2.22593 62. RY*( 3) H 6 0.00001 2.82195 63. RY*( 4) H 6 0.00001 2.54016 64. RY*( 1) N 7 0.00156 1.47241 65. RY*( 2) N 7 0.00095 1.19029 66. RY*( 3) N 7 0.00010 2.12612 67. RY*( 4) N 7 0.00009 1.25354 68. RY*( 5) N 7 0.00004 1.98325 69. RY*( 6) N 7 0.00003 2.50522 70. RY*( 7) N 7 0.00002 3.40536 71. RY*( 8) N 7 0.00001 2.34464 72. RY*( 9) N 7 0.00001 2.40545 73. RY*( 10) N 7 0.00000 1.51059 74. RY*( 1) H 8 0.00102 0.69894 75. RY*( 2) H 8 0.00039 2.26818 76. RY*( 3) H 8 0.00035 2.51066 77. RY*( 4) H 8 0.00001 3.01269 78. RY*( 1) N 9 0.00156 1.47230 79. RY*( 2) N 9 0.00095 1.19029 80. RY*( 3) N 9 0.00010 2.12603 81. RY*( 4) N 9 0.00009 1.25305 82. RY*( 5) N 9 0.00004 1.98325 83. RY*( 6) N 9 0.00002 3.41156 84. RY*( 7) N 9 0.00001 2.48031 85. RY*( 8) N 9 0.00002 2.28932 86. RY*( 9) N 9 0.00002 2.47955 87. RY*( 10) N 9 0.00000 1.51106 88. RY*( 1) H 10 0.00102 0.69895 89. RY*( 2) H 10 0.00039 2.26818 90. RY*( 3) H 10 0.00035 2.51066 91. RY*( 4) H 10 0.00001 3.01268 92. RY*( 1) N 11 0.00156 1.47230 93. RY*( 2) N 11 0.00095 1.19029 94. RY*( 3) N 11 0.00010 2.12603 95. RY*( 4) N 11 0.00009 1.25305 96. RY*( 5) N 11 0.00004 1.98325 97. RY*( 6) N 11 0.00002 3.41156 98. RY*( 7) N 11 0.00001 2.48031 99. RY*( 8) N 11 0.00002 2.28932 100. RY*( 9) N 11 0.00002 2.47955 101. RY*( 10) N 11 0.00000 1.51106 102. RY*( 1) H 12 0.00102 0.69895 103. RY*( 2) H 12 0.00039 2.26818 104. RY*( 3) H 12 0.00035 2.51066 105. RY*( 4) H 12 0.00001 3.01268 106. BD*( 1) B 1 - H 2 0.00615 0.50950 107. BD*( 1) B 1 - N 7 0.01540 0.50527 108. BD*( 2) B 1 - N 7 0.17642 0.06323 117(v),112(v),28(g),24(g) 109. BD*( 1) B 1 - N 9 0.01540 0.50528 110. BD*( 1) B 3 - H 4 0.00615 0.50951 111. BD*( 1) B 3 - N 9 0.01540 0.50527 112. BD*( 2) B 3 - N 9 0.17643 0.06322 108(v),117(v),42(g),38(g) 113. BD*( 1) B 3 - N 11 0.01540 0.50527 114. BD*( 1) B 5 - H 6 0.00615 0.50950 115. BD*( 1) B 5 - N 7 0.01540 0.50527 116. BD*( 1) B 5 - N 11 0.01540 0.50528 117. BD*( 2) B 5 - N 11 0.17643 0.06324 108(v),112(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01233 0.49164 119. BD*( 1) N 9 - H 10 0.01233 0.49164 120. BD*( 1) N 11 - H 12 0.01233 0.49164 ------------------------------- Total Lewis 41.27959 ( 98.2847%) Valence non-Lewis 0.67714 ( 1.6122%) Rydberg non-Lewis 0.04327 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (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 --- -10.4805 -0.7848 -0.0007 -0.0005 0.0009 10.9921 Low frequencies --- 288.4643 290.4506 403.9219 Diagonal vibrational polarizability: 14.1908781 7.3620799 7.3640227 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 B1 B1 Frequencies -- 288.4640 290.4503 403.9214 Red. masses -- 2.9293 2.9265 1.9261 Frc consts -- 0.1436 0.1455 0.1851 IR Inten -- 0.0000 0.0000 23.8544 Atom AN X Y Z X Y Z X Y Z 1 5 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 2 1 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 3 5 0.00 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 4 1 0.00 0.00 0.00 0.70 0.00 0.00 0.53 0.00 0.00 5 5 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 6 1 0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 7 7 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 8 1 0.00 0.00 0.00 0.27 0.00 0.00 0.16 0.00 0.00 9 7 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 10 1 0.23 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 11 7 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 12 1 -0.23 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 4 5 6 B2 A1 A2 Frequencies -- 525.0250 525.0740 707.7403 Red. masses -- 6.4535 6.4510 1.1570 Frc consts -- 1.0481 1.0479 0.3415 IR Inten -- 0.6394 0.6383 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.24 0.21 0.00 0.21 -0.01 0.05 0.00 0.00 2 1 0.00 0.33 0.05 0.00 0.05 0.28 -0.11 0.00 0.00 3 5 0.00 -0.13 0.00 0.00 0.00 0.36 0.00 0.00 0.00 4 1 0.00 0.25 0.00 0.00 0.00 0.36 0.00 0.00 0.00 5 5 0.00 0.24 -0.21 0.00 -0.21 -0.01 -0.05 0.00 0.00 6 1 0.00 0.33 -0.05 0.00 -0.05 0.28 0.11 0.00 0.00 7 7 0.00 0.18 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 8 1 0.00 -0.18 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 9 7 0.00 -0.23 0.24 0.00 0.24 0.04 0.06 0.00 0.00 10 1 0.00 -0.32 0.08 0.00 0.08 -0.22 -0.69 0.00 0.00 11 7 0.00 -0.23 -0.24 0.00 -0.24 0.04 -0.06 0.00 0.00 12 1 0.00 -0.32 -0.08 0.00 -0.08 -0.22 0.69 0.00 0.00 7 8 9 B1 B1 A1 Frequencies -- 709.8802 731.4663 864.5305 Red. masses -- 1.1574 1.2609 7.4066 Frc consts -- 0.3436 0.3975 3.2616 IR Inten -- 0.2251 60.2249 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 2 1 -0.06 0.00 0.00 0.08 0.00 0.00 0.00 0.02 0.01 3 5 -0.06 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 4 1 0.14 0.00 0.00 0.07 0.00 0.00 0.00 0.00 -0.02 5 5 0.02 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 6 1 -0.06 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 0.01 7 7 0.08 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.40 8 1 -0.77 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.41 9 7 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.35 -0.20 10 1 0.43 0.00 0.00 0.54 0.00 0.00 0.00 0.36 -0.20 11 7 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 -0.35 -0.20 12 1 0.43 0.00 0.00 0.54 0.00 0.00 0.00 -0.36 -0.20 10 11 12 A2 B1 B1 Frequencies -- 927.8463 928.1577 937.1214 Red. masses -- 1.4791 1.4797 1.4563 Frc consts -- 0.7503 0.7511 0.7535 IR Inten -- 0.0000 0.0002 235.4490 Atom AN X Y Z X Y Z X Y Z 1 5 0.14 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 2 1 -0.67 0.00 0.00 0.39 0.00 0.00 -0.49 0.00 0.00 3 5 0.00 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 4 1 0.00 0.00 0.00 -0.78 0.00 0.00 -0.49 0.00 0.00 5 5 -0.14 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 6 1 0.67 0.00 0.00 0.39 0.00 0.00 -0.49 0.00 0.00 7 7 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 8 1 0.00 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 0.00 9 7 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 10 1 0.16 0.00 0.00 0.09 0.00 0.00 0.27 0.00 0.00 11 7 0.05 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 12 1 -0.16 0.00 0.00 0.09 0.00 0.00 0.27 0.00 0.00 13 14 15 A1 B2 A1 Frequencies -- 944.8073 944.9396 945.0929 Red. masses -- 1.6546 1.6476 5.6486 Frc consts -- 0.8702 0.8668 2.9726 IR Inten -- 0.0037 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.09 0.06 0.00 -0.07 -0.10 0.00 0.35 0.19 2 1 0.00 -0.35 0.50 0.00 0.07 -0.36 0.00 0.41 0.14 3 5 0.00 0.00 -0.15 0.00 0.11 0.00 0.00 0.00 -0.37 4 1 0.00 0.00 -0.15 0.00 0.70 0.00 0.00 0.00 -0.40 5 5 0.00 0.09 0.06 0.00 -0.07 0.10 0.00 -0.35 0.19 6 1 0.00 0.35 0.50 0.00 0.07 0.36 0.00 -0.41 0.14 7 7 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.10 0.00 0.32 0.00 0.00 0.00 0.02 9 7 0.00 0.06 0.01 0.00 -0.05 0.06 0.00 -0.01 0.00 10 1 0.00 0.18 0.22 0.00 0.01 0.18 0.00 -0.02 -0.03 11 7 0.00 -0.06 0.01 0.00 -0.05 -0.06 0.00 0.01 0.00 12 1 0.00 -0.18 0.22 0.00 0.01 -0.18 0.00 0.02 -0.03 16 17 18 B2 A1 B2 Frequencies -- 1052.1610 1080.5053 1080.7348 Red. masses -- 1.0303 1.2573 1.2578 Frc consts -- 0.6720 0.8649 0.8656 IR Inten -- 0.0000 0.2086 0.2080 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 2 1 0.00 -0.25 0.42 0.00 0.20 -0.40 0.00 -0.17 0.20 3 5 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 4 1 0.00 0.49 0.00 0.00 0.00 -0.05 0.00 -0.52 0.00 5 5 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 6 1 0.00 -0.25 -0.42 0.00 -0.20 -0.40 0.00 -0.17 -0.20 7 7 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 8 1 0.00 0.30 0.00 0.00 0.00 -0.04 0.00 0.62 0.00 9 7 0.00 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 10 1 0.00 -0.15 -0.26 0.00 0.28 0.45 0.00 0.13 0.28 11 7 0.00 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 12 1 0.00 -0.15 0.26 0.00 -0.28 0.45 0.00 0.13 -0.28 19 20 21 B2 B2 B2 Frequencies -- 1245.7888 1313.6959 1400.2457 Red. masses -- 4.2951 1.4742 1.9458 Frc consts -- 3.9275 1.4990 2.2478 IR Inten -- 0.0001 0.0001 10.3477 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.01 -0.12 2 1 0.00 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.19 0.16 3 5 0.00 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 4 1 0.00 -0.29 0.00 0.00 -0.25 0.00 0.00 -0.47 0.00 5 5 0.00 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.01 0.12 6 1 0.00 0.14 0.25 0.00 0.12 0.21 0.00 -0.19 -0.16 7 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 8 1 0.00 0.39 0.00 0.00 0.51 0.00 0.00 -0.61 0.00 9 7 0.00 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.04 0.07 10 1 0.00 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.22 -0.22 11 7 0.00 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.04 -0.07 12 1 0.00 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.22 0.22 22 23 24 A1 A1 B2 Frequencies -- 1400.2602 1492.2000 1492.4830 Red. masses -- 1.9447 4.2592 4.2522 Frc consts -- 2.2466 5.5877 5.5807 IR Inten -- 10.1536 494.7924 494.5585 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.12 -0.13 0.00 -0.04 0.24 0.00 0.20 -0.04 2 1 0.00 -0.16 0.37 0.00 0.19 -0.14 0.00 0.09 0.19 3 5 0.00 0.00 0.08 0.00 0.00 0.17 0.00 0.27 0.00 4 1 0.00 0.00 0.10 0.00 0.00 0.20 0.00 -0.25 0.00 5 5 0.00 -0.12 -0.13 0.00 0.04 0.24 0.00 0.20 0.04 6 1 0.00 0.16 0.37 0.00 -0.19 -0.14 0.00 0.09 -0.19 7 7 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 -0.28 0.00 8 1 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.61 0.00 9 7 0.00 -0.07 -0.03 0.00 -0.08 -0.24 0.00 -0.14 -0.08 10 1 0.00 0.23 0.48 0.00 0.30 0.43 0.00 0.08 0.30 11 7 0.00 0.07 -0.03 0.00 0.08 -0.24 0.00 -0.14 0.08 12 1 0.00 -0.23 0.48 0.00 -0.30 0.43 0.00 0.08 -0.30 25 26 27 B2 A1 A1 Frequencies -- 2639.6207 2639.6249 2649.5592 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5103 4.5103 4.5536 IR Inten -- 284.0045 283.9073 0.0001 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.06 -0.03 0.00 -0.03 -0.02 0.00 0.05 0.03 2 1 0.00 0.61 0.35 0.00 0.35 0.20 0.00 -0.50 -0.29 3 5 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.06 4 1 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.58 5 5 0.00 -0.06 0.03 0.00 0.03 -0.02 0.00 -0.05 0.03 6 1 0.00 0.61 -0.35 0.00 -0.35 0.20 0.00 0.50 -0.29 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 28 29 30 A1 B2 A1 Frequencies -- 3642.9306 3644.7197 3644.7835 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4197 8.4226 8.4229 IR Inten -- 0.0239 39.9254 39.9043 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 8 1 0.00 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.83 9 7 0.00 -0.04 0.02 0.00 0.04 -0.03 0.00 0.03 -0.01 10 1 0.00 0.51 -0.29 0.00 -0.61 0.35 0.00 -0.34 0.20 11 7 0.00 0.04 0.02 0.00 0.04 0.03 0.00 -0.03 -0.01 12 1 0.00 -0.51 -0.29 0.00 -0.61 -0.35 0.00 0.34 0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52466 342.52467 685.04933 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26894 5.26894 2.63447 Zero-point vibrational energy 245795.7 (Joules/Mol) 58.74658 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.03 417.89 581.15 755.39 755.46 (Kelvin) 1018.28 1021.36 1052.42 1243.87 1334.96 1335.41 1348.31 1359.37 1359.56 1359.78 1513.82 1554.60 1554.93 1792.41 1890.11 2014.64 2014.66 2146.94 2147.35 3797.82 3797.83 3812.12 5241.36 5243.93 5244.02 Zero-point correction= 0.093619 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099775 Thermal correction to Gibbs Free Energy= 0.066146 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584823 Sum of electronic and thermal Free Energies= -242.618452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.450 70.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 24.511 Vibrational 60.240 14.488 7.174 Vibration 1 0.685 1.695 1.483 Vibration 2 0.686 1.692 1.471 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.375819D-30 -30.425021 -70.056200 Total V=0 0.432982D+13 12.636470 29.096546 Vib (Bot) 0.258078D-42 -42.588249 -98.063067 Vib (Bot) 1 0.663491D+00 -0.178165 -0.410241 Vib (Bot) 2 0.658241D+00 -0.181615 -0.418184 Vib (Bot) 3 0.439995D+00 -0.356552 -0.820992 Vib (Bot) 4 0.306021D+00 -0.514248 -1.184100 Vib (Bot) 5 0.305979D+00 -0.514308 -1.184239 Vib (V=0) 0.297332D+01 0.473242 1.089679 Vib (V=0) 1 0.133079D+01 0.124111 0.285776 Vib (V=0) 2 0.132661D+01 0.122743 0.282626 Vib (V=0) 3 0.116603D+01 0.066710 0.153604 Vib (V=0) 4 0.108622D+01 0.035916 0.082700 Vib (V=0) 5 0.108619D+01 0.035907 0.082680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.507422D+05 4.705369 10.834513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000099862 0.000078554 0.000000000 2 1 -0.000008161 0.000004525 0.000000000 3 5 0.000000000 -0.000132512 0.000000000 4 1 0.000000000 -0.000010693 0.000000000 5 5 0.000099862 0.000078554 0.000000000 6 1 0.000008161 0.000004525 0.000000000 7 7 0.000000000 -0.000185104 0.000000000 8 1 0.000000000 0.000065996 0.000000000 9 7 0.000162771 0.000087515 0.000000000 10 1 -0.000060405 -0.000039437 0.000000000 11 7 -0.000162771 0.000087515 0.000000000 12 1 0.000060405 -0.000039437 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185104 RMS 0.000068205 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 --- 0.00856 0.00867 0.01375 0.02645 0.03932 Eigenvalues --- 0.03934 0.04350 0.04702 0.04722 0.05455 Eigenvalues --- 0.05457 0.08138 0.08140 0.13845 0.16548 Eigenvalues --- 0.16600 0.17009 0.17472 0.22385 0.32864 Eigenvalues --- 0.32869 0.60011 0.60027 0.71515 0.74268 Eigenvalues --- 0.99792 0.99830 1.15220 1.15228 1.15461 Angle between quadratic step and forces= 47.13 degrees. ClnCor: largest displacement from symmetrization is 8.47D-13 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.00D-29 for atom 8. TrRot= 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.37401 -0.00010 0.00000 -0.00027 -0.00027 -2.37428 Y1 1.37064 0.00008 0.00000 0.00020 0.00020 1.37084 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -4.32992 -0.00001 0.00000 -0.00028 -0.00028 -4.33020 Y2 2.49988 0.00000 0.00000 0.00018 0.00019 2.50007 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.74128 -0.00013 0.00000 -0.00037 -0.00037 -2.74165 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -4.99976 -0.00001 0.00000 -0.00038 -0.00037 -5.00013 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.37401 0.00010 0.00000 0.00027 0.00027 2.37428 Y5 1.37064 0.00008 0.00000 0.00020 0.00020 1.37084 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.32992 0.00001 0.00000 0.00028 0.00028 4.33020 Y6 2.49988 0.00000 0.00000 0.00018 0.00019 2.50007 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66379 -0.00019 0.00000 -0.00025 -0.00025 2.66354 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57166 0.00007 0.00000 -0.00009 -0.00008 4.57158 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30691 0.00016 0.00000 0.00026 0.00026 -2.30665 Y9 -1.33189 0.00009 0.00000 0.00013 0.00014 -1.33176 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.95918 -0.00006 0.00000 0.00012 0.00012 -3.95905 Y10 -2.28583 -0.00004 0.00000 0.00001 0.00001 -2.28582 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30691 -0.00016 0.00000 -0.00026 -0.00026 2.30665 Y11 -1.33189 0.00009 0.00000 0.00013 0.00014 -1.33176 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.95918 0.00006 0.00000 -0.00012 -0.00012 3.95905 Y12 -2.28583 -0.00004 0.00000 0.00001 0.00001 -2.28582 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.391899D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RB3LYP|6-31G(d,p)|B3H6N3|YC10315|0 4-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||Borazine frequency and MOs calculation||0,1|B,-1.256274,0.72531,0.|H ,-2.291295,1.32288,0.|B,0.,-1.450621,0.|H,0.,-2.645759,0.|B,1.256274,0 .72531,0.|H,2.291295,1.32288,0.|N,0.,1.409615,0.|H,0.,2.41922,0.|N,-1. 220763,-0.704808,0.|H,-2.095106,-1.20961,0.|N,1.220763,-0.704808,0.|H, 2.095106,-1.20961,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-242.6845 982|RMSD=3.746e-009|RMSF=6.820e-005|ZeroPoint=0.0936186|Thermal=0.0988 31|Dipole=0.,0.0000642,0.|DipoleDeriv=1.0317048,0.0848811,0.,0.0848703 ,1.1298202,0.,0.,0.,0.3525521,-0.3056497,0.1009848,0.,0.1009691,-0.188 9922,0.,0.,0.,-0.1249768,1.1789822,0.,0.,0.,0.9827636,0.,0.,0.,0.35261 95,-0.1306729,0.,0.,0.,-0.3638885,0.,0.,0.,-0.1248953,1.0317048,-0.084 8811,0.,-0.0848703,1.1298202,0.,0.,0.,0.3525521,-0.3056497,-0.1009848, 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THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 4 minutes 47.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 13:30:35 2018.