Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8436. 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=\\icnas4.cc.ic.ac.uk\yr316\Desktop\Yu Ru ino comp 2\YR_B3N3_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; ------------------ Borozine frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.29142 1.32295 0. H 0. 2.41922 0. H 2.29142 1.32295 0. H 2.0951 -1.20961 0. H 0. -2.6459 0. H -2.0951 -1.20961 0. N 0. 1.40947 0. N -1.22064 -0.70474 0. N 1.22064 -0.70474 0. B -1.25657 0.72548 0. B 0. -1.45096 0. B 1.25657 0.72548 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 1 0 -2.291418 1.322951 0.000000 2 1 0 0.000000 2.419217 0.000000 3 1 0 2.291418 1.322951 0.000000 4 1 0 2.095104 -1.209609 0.000000 5 1 0 0.000000 -2.645902 0.000000 6 1 0 -2.095104 -1.209609 0.000000 7 7 0 0.000000 1.409472 0.000000 8 7 0 -1.220638 -0.704736 0.000000 9 7 0 1.220638 -0.704736 0.000000 10 5 0 -1.256571 0.725481 0.000000 11 5 0 0.000000 -1.450963 0.000000 12 5 0 1.256571 0.725481 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540157 0.000000 3 H 4.582836 2.540157 0.000000 4 H 5.065119 4.190208 2.540157 0.000000 5 H 4.582837 5.065119 4.582837 2.540157 0.000000 6 H 2.540157 4.190208 5.065119 4.190208 2.540157 7 N 2.293051 1.009745 2.293051 3.353960 4.055374 8 N 2.293051 3.353959 4.055373 3.353959 2.293051 9 N 4.055373 3.353959 2.293051 1.009746 2.293051 10 B 1.194939 2.108960 3.597943 3.870181 3.597943 11 B 3.597943 3.870180 3.597943 2.108960 1.194939 12 B 3.597943 2.108960 1.194939 2.108960 3.597943 6 7 8 9 10 6 H 0.000000 7 N 3.353960 0.000000 8 N 1.009746 2.441277 0.000000 9 N 3.353959 2.441277 2.441276 0.000000 10 B 2.108960 1.430669 1.430668 2.860434 0.000000 11 B 2.108960 2.860435 1.430668 1.430668 2.513141 12 B 3.870181 1.430669 2.860434 1.430668 2.513142 11 12 11 B 0.000000 12 B 2.513141 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 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 1 0 2.291418 1.322951 0.000000 2 1 0 0.000000 2.419217 0.000000 3 1 0 -2.291418 1.322951 0.000000 4 1 0 -2.095104 -1.209609 0.000000 5 1 0 0.000000 -2.645902 0.000000 6 1 0 2.095104 -1.209609 0.000000 7 7 0 0.000000 1.409472 0.000000 8 7 0 1.220639 -0.704736 0.000000 9 7 0 -1.220639 -0.704736 0.000000 10 5 0 1.256571 0.725481 0.000000 11 5 0 0.000000 -1.450963 0.000000 12 5 0 -1.256571 0.725481 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684414 5.2684414 2.6342207 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 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 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 38 symmetry adapted basis functions of B1 symmetry. There are 18 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 197.7433800173 Hartrees. NAtoms= 12 NActive= 12 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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 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') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.684588010 A.U. after 12 cycles NFock= 12 Conv=0.23D-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=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.56D+00 6.97D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.32D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.51D-12 3.50D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.46D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.63D-16 Solved reduced A of dimension 104 with 15 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12497 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28705 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42109 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55304 0.55304 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88502 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11085 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31038 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49853 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98912 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49617 2.49617 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90131 3.11326 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02031 4.16619 4.16619 4.31309 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00001 0.00000 0.00001 -0.00061 -0.00051 2 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 3 3PX 0.00001 0.00001 0.00002 0.00001 -0.00010 4 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 7 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 8 3PX -0.00001 0.00000 0.00000 0.00000 0.00056 9 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00051 12 2S 0.00000 0.00000 0.00006 0.00411 0.00031 13 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00010 14 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00015 -0.00009 0.00014 -0.00023 -0.00002 17 2S 0.00027 0.00016 -0.00033 0.00026 -0.00040 18 3PX 0.00007 0.00004 -0.00003 0.00021 -0.00004 19 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00034 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 22 2S 0.00000 0.00000 0.00006 0.00411 0.00000 23 3PX -0.00001 0.00000 0.00000 0.00000 0.00009 24 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00002 27 2S -0.00027 0.00016 -0.00033 0.00026 0.00040 28 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00004 29 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 32 2S 0.00000 0.02840 0.02017 0.00097 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 37 3PX -0.00003 0.00000 0.00000 0.00000 -0.00317 38 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 43 4XY 0.00003 0.00000 0.00000 0.00000 -0.00035 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 8 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00025 47 2S 0.02460 -0.01420 0.02017 0.00097 -0.00013 48 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00003 49 2PY -0.00016 0.00009 -0.00012 0.00019 0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00318 -0.00184 0.00246 -0.00857 0.00102 52 3PX -0.00009 0.00004 0.00009 0.00426 -0.00020 53 3PY 0.00004 -0.00005 -0.00005 -0.00246 -0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 -0.00049 56 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00013 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00004 58 4XY -0.00010 0.00007 -0.00005 0.00018 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.70187 -0.40522 0.57308 -0.00007 0.00025 62 2S -0.02460 -0.01420 0.02017 0.00097 0.00013 63 2PX 0.00028 0.00016 -0.00021 0.00033 -0.00003 64 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 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-0.00007 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00024 0.00000 115 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 B 1S 2.04689 92 2S -0.00228 0.20678 93 2PX 0.00000 0.00000 0.29944 94 2PY 0.00000 0.00000 0.00000 0.32142 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 96 3S -0.01752 0.09220 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.02552 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 100 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 101 4YY -0.00188 0.00186 0.00000 0.00000 0.00000 102 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 107 2S 0.00000 -0.00037 -0.00061 -0.00077 0.00000 108 2PX 0.00000 -0.00008 -0.00007 0.00016 0.00000 109 2PY 0.00001 -0.00130 -0.00190 -0.00180 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00087 -0.00244 0.00000 112 3PX 0.00002 0.00178 0.00021 0.00261 0.00000 113 3PY 0.00013 -0.00027 -0.00261 -0.00210 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 115 4XX 0.00000 0.00003 0.00003 0.00004 0.00000 116 4YY 0.00000 -0.00003 -0.00002 0.00012 0.00000 117 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 118 4XY 0.00000 0.00013 0.00017 0.00036 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 97 98 99 100 96 3S 0.07624 97 3PX 0.00000 0.01934 98 3PY 0.00000 0.00000 0.02425 99 3PZ 0.00000 0.00000 0.00000 0.03348 100 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 101 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 102 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00001 0.00005 0.00010 0.00000 0.00000 107 2S 0.00026 -0.00103 0.00254 0.00000 -0.00006 108 2PX -0.00079 0.00000 -0.00034 0.00000 0.00000 109 2PY -0.00253 -0.00556 0.00402 0.00000 -0.00022 110 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 111 3S 0.00338 -0.00016 0.00044 0.00000 -0.00027 112 3PX 0.00030 -0.00055 -0.00110 0.00000 0.00013 113 3PY -0.00002 -0.00304 0.00001 0.00000 -0.00029 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX 0.00013 0.00021 -0.00042 0.00000 0.00000 116 4YY -0.00021 -0.00044 0.00053 0.00000 0.00000 117 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 118 4XY 0.00015 0.00001 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 101 102 103 104 105 101 4YY 0.00281 102 4ZZ 0.00007 0.00100 103 4XY 0.00000 0.00000 0.00440 104 4XZ 0.00000 0.00000 0.00000 0.00171 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00016 0.00001 0.00003 0.00000 0.00000 108 2PX 0.00007 0.00000 0.00005 0.00000 0.00000 109 2PY 0.00059 0.00002 0.00021 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 111 3S 0.00035 0.00003 -0.00001 0.00000 0.00000 112 3PX -0.00022 -0.00010 0.00004 0.00000 0.00000 113 3PY 0.00035 0.00003 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00015 0.00009 115 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00000 0.00004 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.31593 109 2PY 0.00000 0.00000 0.00000 0.30494 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 111 3S -0.01752 0.09220 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.02845 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 115 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 116 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.07624 112 3PX 0.00000 0.02302 113 3PY 0.00000 0.00000 0.02057 114 3PZ 0.00000 0.00000 0.00000 0.03348 115 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 116 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 117 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00350 117 4ZZ -0.00014 0.00100 118 4XY 0.00000 0.00000 0.00347 119 4XZ 0.00000 0.00000 0.00000 0.00092 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55188 3 3PX 0.00395 4 3PY 0.00160 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00600 9 3PY 0.01428 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55188 13 3PX 0.00395 14 3PY 0.00160 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01221 19 3PY 0.00807 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55188 23 3PX 0.00042 24 3PY 0.00513 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20148 28 3PX 0.01221 29 3PY 0.00807 30 3PZ 0.00700 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.88743 34 2PY 0.80676 35 2PZ 0.86380 36 3S 0.79861 37 3PX 0.33531 38 3PY 0.35000 39 3PZ 0.68628 40 4XX -0.00295 41 4YY -0.00371 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77182 48 2PX 0.82693 49 2PY 0.86727 50 2PZ 0.86380 51 3S 0.79861 52 3PX 0.34633 53 3PY 0.33898 54 3PZ 0.68628 55 4XX -0.00543 56 4YY -0.00504 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.82693 64 2PY 0.86727 65 2PZ 0.86380 66 3S 0.79861 67 3PX 0.34633 68 3PY 0.33898 69 3PZ 0.68628 70 4XX -0.00543 71 4YY -0.00504 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63447 79 2PY 0.61130 80 2PZ 0.25163 81 3S 0.24550 82 3PX 0.09917 83 3PY 0.05927 84 3PZ 0.16727 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.59972 94 2PY 0.64605 95 2PZ 0.25163 96 3S 0.24550 97 3PX 0.03932 98 3PY 0.11912 99 3PZ 0.16727 100 4XX 0.02927 101 4YY 0.02267 102 4ZZ -0.02133 103 4XY 0.03307 104 4XZ 0.01631 105 4YZ 0.00549 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.63447 109 2PY 0.61130 110 2PZ 0.25163 111 3S 0.24550 112 3PX 0.09917 113 3PY 0.05927 114 3PZ 0.16727 115 4XX 0.02597 116 4YY 0.02927 117 4ZZ -0.02133 118 4XY 0.02978 119 4XZ 0.00820 120 4YZ 0.01361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779557 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455306 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779557 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455306 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779557 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455306 7 N -0.037324 0.356184 -0.037324 0.002242 -0.000062 0.002242 8 N -0.037324 0.002242 -0.000062 0.002242 -0.037324 0.356184 9 N -0.000062 0.002242 -0.037324 0.356184 -0.037324 0.002242 10 B 0.383123 -0.030044 0.002906 0.000832 0.002906 -0.030044 11 B 0.002906 0.000832 0.002906 -0.030044 0.383123 -0.030044 12 B 0.002906 -0.030044 0.383123 -0.030044 0.002906 0.000832 7 8 9 10 11 12 1 H -0.037324 -0.037324 -0.000062 0.383123 0.002906 0.002906 2 H 0.356184 0.002242 0.002242 -0.030044 0.000832 -0.030044 3 H -0.037324 -0.000062 -0.037324 0.002906 0.002906 0.383123 4 H 0.002242 0.002242 0.356184 0.000832 -0.030044 -0.030044 5 H -0.000062 -0.037324 -0.037324 0.002906 0.383123 0.002906 6 H 0.002242 0.356184 0.002242 -0.030044 -0.030044 0.000832 7 N 6.335041 -0.026659 -0.026659 0.460181 -0.017035 0.460181 8 N -0.026659 6.335041 -0.026659 0.460181 0.460181 -0.017035 9 N -0.026659 -0.026659 6.335041 -0.017035 0.460181 0.460181 10 B 0.460181 0.460181 -0.017035 3.477685 -0.009015 -0.009015 11 B -0.017035 0.460181 0.460181 -0.009015 3.477685 -0.009015 12 B 0.460181 -0.017035 0.460181 -0.009015 -0.009015 3.477685 Mulliken charges: 1 1 H -0.086706 2 H 0.250377 3 H -0.086706 4 H 0.250377 5 H -0.086706 6 H 0.250377 7 N -0.471010 8 N -0.471010 9 N -0.471010 10 B 0.307339 11 B 0.307339 12 B 0.307339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220633 8 N -0.220633 9 N -0.220633 10 B 0.220633 11 B 0.220633 12 B 0.220633 APT charges: 1 1 H -0.206373 2 H 0.188871 3 H -0.206373 4 H 0.188863 5 H -0.206367 6 H 0.188863 7 N -0.820473 8 N -0.820427 9 N -0.820427 10 B 0.837926 11 B 0.837919 12 B 0.837926 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631601 8 N -0.631564 9 N -0.631564 10 B 0.631552 11 B 0.631551 12 B 0.631552 Electronic spatial extent (au): = 476.2610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2434 YY= -33.2434 ZZ= -36.8215 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3912 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3912 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8714 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7553 YYZZ= -61.7553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977433800173D+02 E-N=-9.594891404011D+02 KE= 2.403796470286D+02 Symmetry A1 KE= 1.512549813904D+02 Symmetry A2 KE= 2.950905916398D+00 Symmetry B1 KE= 8.093661760343D+01 Symmetry B2 KE= 5.237142118364D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315462 21.954831 2 (E')--O -14.315462 21.954831 3 (A1')--O -14.315459 21.954764 4 (A1')--O -6.746798 10.796649 5 (E')--O -6.746790 10.794926 6 (E')--O -6.746790 10.794926 7 (A1')--O -0.888511 1.824984 8 (E')--O -0.835120 1.979204 9 (E')--O -0.835120 1.979204 10 (A1')--O -0.551312 1.276488 11 (E')--O -0.524546 1.473069 12 (E')--O -0.524546 1.473069 13 (E')--O -0.433998 1.481264 14 (E')--O -0.433998 1.481264 15 (A2')--O -0.431974 1.596572 16 (A1')--O -0.386486 0.902869 17 (A2")--O -0.361299 1.143118 18 (E')--O -0.319947 1.188443 19 (E')--O -0.319947 1.188443 20 (E")--O -0.275902 1.475453 21 (E")--O -0.275902 1.475453 22 (E")--V 0.024219 1.052955 23 (E")--V 0.024219 1.052955 24 (A1')--V 0.089527 1.039961 25 (E')--V 0.118238 1.085600 26 (E')--V 0.118238 1.085600 27 (A2")--V 0.124973 1.392538 28 (A1')--V 0.169040 1.092003 29 (E')--V 0.196429 1.111777 30 (E')--V 0.196429 1.111777 31 (A2')--V 0.242523 0.752737 32 (E')--V 0.271823 1.069758 33 (E')--V 0.271823 1.069758 34 (A1')--V 0.287049 1.027197 35 (E')--V 0.345623 1.607871 36 (E')--V 0.345623 1.607871 37 (A2")--V 0.421090 1.588660 38 (E')--V 0.454970 1.253665 39 (E')--V 0.454970 1.253665 40 (E")--V 0.479125 1.517012 41 (E")--V 0.479125 1.517012 42 (A1')--V 0.500845 1.391343 43 (E')--V 0.553037 2.133029 44 (E')--V 0.553037 2.133029 45 (A1')--V 0.636772 3.007585 46 (A2')--V 0.670106 2.913805 47 (E')--V 0.763920 2.073215 48 (E')--V 0.763920 2.073215 49 (E")--V 0.790193 2.857756 50 (E")--V 0.790193 2.857756 51 (E')--V 0.838016 2.552468 52 (E')--V 0.838016 2.552468 53 (A1')--V 0.874254 1.927779 54 (A2")--V 0.880271 2.876419 55 (A1')--V 0.885019 2.845860 56 (E')--V 0.889105 2.602095 57 (E')--V 0.889105 2.602095 58 (A2')--V 1.020896 2.261552 59 (E')--V 1.072198 2.407047 60 (E')--V 1.072198 2.407047 61 (A1")--V 1.093473 2.039155 62 (A1')--V 1.110846 2.632419 63 (A2")--V 1.129033 2.032562 64 (E")--V 1.209575 2.101115 65 (E")--V 1.209575 2.101115 66 (E')--V 1.247119 2.313094 67 (E')--V 1.247119 2.313094 68 (E")--V 1.308552 2.291385 69 (E")--V 1.308552 2.291385 70 (A1')--V 1.310377 2.176782 71 (E')--V 1.421696 2.745421 72 (E')--V 1.421696 2.745421 73 (A1')--V 1.498526 2.514564 74 (A2')--V 1.662690 3.325426 75 (E')--V 1.744718 3.159516 76 (E')--V 1.744718 3.159516 77 (E')--V 1.802648 3.023616 78 (E')--V 1.802648 3.023616 79 (E")--V 1.847950 2.817960 80 (E")--V 1.847950 2.817960 81 (A2")--V 1.913977 2.886399 82 (E')--V 1.932780 3.310373 83 (E')--V 1.932780 3.310373 84 (A1')--V 1.989117 3.270367 85 (E")--V 2.148717 3.311199 86 (E")--V 2.148717 3.311199 87 (A2')--V 2.299217 3.603839 88 (A2")--V 2.325156 3.124081 89 (E')--V 2.330696 3.547977 90 (E')--V 2.330696 3.547977 91 (E")--V 2.347313 3.141235 92 (E")--V 2.347313 3.141235 93 (A1')--V 2.356561 3.796372 94 (E')--V 2.376928 3.711597 95 (E')--V 2.376928 3.711597 96 (A2')--V 2.441119 3.419796 97 (A1")--V 2.472443 3.627350 98 (E')--V 2.496173 3.783997 99 (E')--V 2.496173 3.783997 100 (E")--V 2.598352 3.553890 101 (E")--V 2.598352 3.553890 102 (E')--V 2.711193 4.140393 103 (E')--V 2.711193 4.140393 104 (A2")--V 2.735250 3.729296 105 (E')--V 2.900525 4.501362 106 (E')--V 2.900525 4.501362 107 (A1')--V 2.901309 4.661300 108 (A2')--V 3.113256 4.563985 109 (E')--V 3.148202 4.609161 110 (E')--V 3.148202 4.609161 111 (A1')--V 3.152361 5.005734 112 (E')--V 3.442179 5.692348 113 (E')--V 3.442179 5.692348 114 (A1')--V 3.565729 6.696909 115 (E')--V 3.629133 7.638104 116 (E')--V 3.629133 7.638104 117 (A1')--V 4.020309 7.867107 118 (E')--V 4.166189 9.795202 119 (E')--V 4.166189 9.795202 120 (A1')--V 4.313087 8.870976 Total kinetic energy from orbitals= 2.403796470286D+02 Exact polarizability: 62.446 0.000 62.444 0.000 0.000 27.639 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.289 ******************************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: Borozine frequency 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 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00032 2.82230 4 H 1 py Ryd( 2p) 0.00011 2.54043 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56574 0.16528 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51064 9 H 2 py Ryd( 2p) 0.00053 3.09277 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00032 2.82230 14 H 3 py Ryd( 2p) 0.00011 2.54043 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56574 0.16528 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00049 2.94724 19 H 4 py Ryd( 2p) 0.00040 2.65617 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.39949 24 H 5 py Ryd( 2p) 0.00042 2.96324 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56574 0.16528 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00049 2.94724 29 H 6 py Ryd( 2p) 0.00040 2.65617 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38325 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59058 34 N 7 S Ryd( 4S) 0.00002 3.78969 35 N 7 px Val( 2p) 1.60172 -0.28165 36 N 7 px Ryd( 3p) 0.00094 1.15451 37 N 7 py Val( 2p) 1.48618 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28106 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00014 2.54161 42 N 7 dxz Ryd( 3d) 0.00004 1.98331 43 N 7 dyz Ryd( 3d) 0.00007 1.94397 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73151 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59058 49 N 8 S Ryd( 4S) 0.00002 3.78969 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24942 52 N 8 py Val( 2p) 1.57284 -0.26707 53 N 8 py Ryd( 3p) 0.00130 1.18615 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00033 2.68404 57 N 8 dxz Ryd( 3d) 0.00006 1.95381 58 N 8 dyz Ryd( 3d) 0.00005 1.97348 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58908 60 N 8 dz2 Ryd( 3d) 0.00040 2.36136 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38325 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59058 64 N 9 S Ryd( 4S) 0.00002 3.78969 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24942 67 N 9 py Val( 2p) 1.57284 -0.26707 68 N 9 py Ryd( 3p) 0.00130 1.18615 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00033 2.68404 72 N 9 dxz Ryd( 3d) 0.00006 1.95381 73 N 9 dyz Ryd( 3d) 0.00005 1.97348 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58908 75 N 9 dz2 Ryd( 3d) 0.00040 2.36136 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77019 79 B 10 S Ryd( 4S) 0.00018 3.14031 80 B 10 px Val( 2p) 0.68983 0.19762 81 B 10 px Ryd( 3p) 0.00365 0.57867 82 B 10 py Val( 2p) 0.54926 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49237 84 B 10 pz Val( 2p) 0.37016 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00150 2.20027 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08652 90 B 10 dz2 Ryd( 3d) 0.00050 1.90435 91 B 11 S Cor( 1S) 1.99917 -6.65183 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77019 94 B 11 S Ryd( 4S) 0.00018 3.14031 95 B 11 px Val( 2p) 0.47898 0.19160 96 B 11 px Ryd( 3p) 0.00486 0.44922 97 B 11 py Val( 2p) 0.76011 0.19963 98 B 11 py Ryd( 3p) 0.00325 0.62182 99 B 11 pz Val( 2p) 0.37016 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44325 101 B 11 dxy Ryd( 3d) 0.00190 2.02964 102 B 11 dxz Ryd( 3d) 0.00118 1.57972 103 B 11 dyz Ryd( 3d) 0.00057 1.50797 104 B 11 dx2y2 Ryd( 3d) 0.00136 2.25715 105 B 11 dz2 Ryd( 3d) 0.00050 1.90435 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77019 109 B 12 S Ryd( 4S) 0.00018 3.14031 110 B 12 px Val( 2p) 0.68983 0.19762 111 B 12 px Ryd( 3p) 0.00365 0.57867 112 B 12 py Val( 2p) 0.54926 0.19360 113 B 12 py Ryd( 3p) 0.00446 0.49237 114 B 12 pz Val( 2p) 0.37016 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44325 116 B 12 dxy Ryd( 3d) 0.00150 2.20027 117 B 12 dxz Ryd( 3d) 0.00072 1.52590 118 B 12 dyz Ryd( 3d) 0.00102 1.56178 119 B 12 dx2y2 Ryd( 3d) 0.00177 2.08652 120 B 12 dz2 Ryd( 3d) 0.00050 1.90435 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56574 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56574 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74697 1.99917 2.23865 0.01520 4.25303 B 11 0.74697 1.99917 2.23865 0.01520 4.25303 B 12 0.74697 1.99917 2.23865 0.01520 4.25303 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) 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 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28393 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 10 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 2. (1.98495) BD ( 1) H 2 - N 7 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 3. (1.98670) BD ( 1) H 3 - B 12 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 4. (1.98495) BD ( 1) H 4 - N 9 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 5. (1.98670) BD ( 1) H 5 - B 11 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 6. (1.98495) BD ( 1) H 6 - N 8 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82090) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 15. (1.82090) BD ( 2) N 9 - B 12 ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 16. (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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 24. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.87( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.87( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.87( 98.48%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 47. (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 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0034 0.8329 -0.0019 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0034 -0.8329 -0.0019 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 67. (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 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 74. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 -0.5153 -0.3188 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.3381 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 -0.0184 0.6057 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 94. (0.00000) RY*( 9) B 11 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.4913 0.8695 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.5337 -0.2869 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 106. (0.00614) BD*( 1) H 1 - B 10 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 107. (0.01234) BD*( 1) H 2 - N 7 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 108. (0.00614) BD*( 1) H 3 - B 12 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 9 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 110. (0.00614) BD*( 1) H 5 - B 11 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 111. (0.01234) BD*( 1) H 6 - N 8 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 113. (0.17642) BD*( 2) N 7 - B 10 ( 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 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0573 -0.0220 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17642) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0042 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0477 -0.0386 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 120. (0.17642) BD*( 2) N 9 - B 12 ( 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 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0037 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0096 0.0606 0.0000 0.0000 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 ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 8. BD ( 2) N 7 - B 10 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 10. BD ( 1) N 8 - B 10 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 11. BD ( 1) N 8 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 12. BD ( 2) N 8 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 14. BD ( 1) N 9 - B 12 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 15. BD ( 2) N 9 - B 12 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 91.4 0.0 0.0 90.0 0.0 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) H 1 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) H 1 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 1. BD ( 1) H 1 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 10 /116. BD*( 1) N 8 - B 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 2. BD ( 1) H 2 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 2. BD ( 1) H 2 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 2. BD ( 1) H 2 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 7 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 4. BD ( 1) H 4 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 4. BD ( 1) H 4 - N 9 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 9 /116. BD*( 1) N 8 - B 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 5. BD ( 1) H 5 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 5. BD ( 1) H 5 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) H 5 - B 11 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 11 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 6. BD ( 1) H 6 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 6. BD ( 1) H 6 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 8 /116. BD*( 1) N 8 - B 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 8 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /107. BD*( 1) H 2 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 27. RY*( 2) H 2 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /120. BD*( 2) N 9 - B 12 37.57 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /106. BD*( 1) H 1 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /107. BD*( 1) H 2 - N 7 1.65 1.18 0.039 9. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - B 11 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /111. BD*( 1) H 6 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 11 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 11 /111. BD*( 1) H 6 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 12. BD ( 2) N 8 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 12. BD ( 2) N 8 - B 11 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 12. BD ( 2) N 8 - B 11 /117. BD*( 2) N 8 - B 11 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /109. BD*( 1) H 4 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /114. BD*( 1) N 7 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - N 7 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /109. BD*( 1) H 4 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /116. BD*( 1) N 8 - B 11 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 35. RY*( 2) H 4 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /117. BD*( 2) N 8 - B 11 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /107. BD*( 1) H 2 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /111. BD*( 1) H 6 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /109. BD*( 1) H 4 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /111. BD*( 1) H 6 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /107. BD*( 1) H 2 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /109. BD*( 1) H 4 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 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) H 1 - B 10 1.98670 -0.40393 114(v),116(v),46(v),56(v) 2. BD ( 1) H 2 - N 7 1.98495 -0.61480 115(v),119(v),112(g),114(g) 76(v),96(v) 3. BD ( 1) H 3 - B 12 1.98670 -0.40393 112(v),118(v),46(v),66(v) 4. BD ( 1) H 4 - N 9 1.98495 -0.61480 114(v),116(v),118(g),119(g) 86(v),96(v) 5. BD ( 1) H 5 - B 11 1.98670 -0.40393 115(v),119(v),56(v),66(v) 6. BD ( 1) H 6 - N 8 1.98495 -0.61480 112(v),118(v),115(g),116(g) 76(v),86(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 114(g),111(v),107(g),108(v) 97(v),119(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 120(v),102(v),98(v),27(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68871 112(g),109(v),107(g),106(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68871 116(g),107(v),111(g),110(v) 87(v),118(v) 11. BD ( 1) N 8 - B 11 1.98438 -0.68871 115(g),109(v),111(g),106(v) 77(v),112(v) 12. BD ( 2) N 8 - B 11 1.82090 -0.27139 113(v),82(v),78(v),43(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68871 119(g),111(v),109(g),108(v) 97(v),114(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),107(v),109(g),110(v) 87(v),116(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 117(v),92(v),88(v),35(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),97(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 77(v),87(v),115(g),116(g) 18. CR ( 1) N 9 1.99943 -14.13097 87(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),116(v),107(v),111(v) 20. CR ( 1) B 11 1.99917 -6.65246 115(v),119(v),109(v),111(v) 21. CR ( 1) B 12 1.99917 -6.65246 112(v),118(v),107(v),109(v) 22. RY*( 1) H 1 0.00025 0.73512 23. RY*( 2) H 1 0.00001 2.82214 24. RY*( 3) H 1 0.00001 2.54025 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69916 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01235 30. RY*( 1) H 3 0.00025 0.73512 31. RY*( 2) H 3 0.00001 2.82214 32. RY*( 3) H 3 0.00001 2.54025 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69916 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51064 37. RY*( 4) H 4 0.00001 3.01235 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.39949 40. RY*( 3) H 5 0.00001 2.96290 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69916 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51064 45. RY*( 4) H 6 0.00001 3.01235 46. RY*( 1) N 7 0.00156 1.47229 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12748 49. RY*( 4) N 7 0.00009 1.25357 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50497 52. RY*( 7) N 7 0.00002 3.43741 53. RY*( 8) N 7 0.00000 1.51041 54. RY*( 9) N 7 0.00001 2.49544 55. RY*( 10) N 7 0.00001 2.22083 56. RY*( 1) N 8 0.00156 1.47229 57. RY*( 2) N 8 0.00095 1.19037 58. RY*( 3) N 8 0.00010 2.12748 59. RY*( 4) N 8 0.00009 1.25357 60. RY*( 5) N 8 0.00004 1.98327 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44089 63. RY*( 8) N 8 0.00000 1.51041 64. RY*( 9) N 8 0.00001 2.49075 65. RY*( 10) N 8 0.00001 2.22205 66. RY*( 1) N 9 0.00156 1.47229 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12748 69. RY*( 4) N 9 0.00009 1.25357 70. RY*( 5) N 9 0.00004 1.98327 71. RY*( 6) N 9 0.00003 2.50497 72. RY*( 7) N 9 0.00002 3.44089 73. RY*( 8) N 9 0.00000 1.51041 74. RY*( 9) N 9 0.00001 2.49075 75. RY*( 10) N 9 0.00001 2.22205 76. RY*( 1) B 10 0.00332 0.91846 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92298 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78010 82. RY*( 7) B 10 0.00012 0.81013 83. RY*( 8) B 10 0.00000 2.16663 84. RY*( 9) B 10 0.00000 1.14452 85. RY*( 10) B 10 0.00001 1.89136 86. RY*( 1) B 11 0.00332 0.91846 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92298 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78010 92. RY*( 7) B 11 0.00012 0.81013 93. RY*( 8) B 11 0.00000 1.14452 94. RY*( 9) B 11 0.00000 2.16898 95. RY*( 10) B 11 0.00001 1.88901 96. RY*( 1) B 12 0.00332 0.91846 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92298 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78010 102. RY*( 7) B 12 0.00012 0.81013 103. RY*( 8) B 12 0.00000 2.16663 104. RY*( 9) B 12 0.00000 1.14452 105. RY*( 10) B 12 0.00001 1.89136 106. BD*( 1) H 1 - B 10 0.00614 0.50973 107. BD*( 1) H 2 - N 7 0.01234 0.49138 108. BD*( 1) H 3 - B 12 0.00614 0.50973 109. BD*( 1) H 4 - N 9 0.01234 0.49138 110. BD*( 1) H 5 - B 11 0.00614 0.50973 111. BD*( 1) H 6 - N 8 0.01234 0.49138 112. BD*( 1) N 7 - B 10 0.01539 0.50521 113. BD*( 2) N 7 - B 10 0.17642 0.06322 120(v),117(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50521 115. BD*( 1) N 8 - B 10 0.01539 0.50521 116. BD*( 1) N 8 - B 11 0.01539 0.50521 117. BD*( 2) N 8 - B 11 0.17642 0.06322 120(v),113(v),92(g),88(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50521 119. BD*( 1) N 9 - B 12 0.01539 0.50521 120. BD*( 2) N 9 - B 12 0.17642 0.06322 117(v),113(v),102(g),98(g) ------------------------------- Total Lewis 41.27972 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 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 --- -6.8010 -6.4836 -6.4658 -0.0101 -0.0050 0.1536 Low frequencies --- 289.1988 289.2075 403.7534 Diagonal vibrational polarizability: 7.3615053 7.3604487 14.1810658 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 E" E" A2" Frequencies -- 289.1988 289.2075 403.7534 Red. masses -- 2.9257 2.9257 1.9249 Frc consts -- 0.1442 0.1442 0.1849 IR Inten -- 0.0000 0.0000 23.7939 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 3 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 5 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 7 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 8 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 9 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 10 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 4 5 6 E' E' E" Frequencies -- 524.8884 524.8912 708.9348 Red. masses -- 6.4538 6.4538 1.1572 Frc consts -- 1.0476 1.0476 0.3427 IR Inten -- 0.6369 0.6376 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.26 0.00 -0.33 -0.12 0.00 0.00 0.00 0.03 2 1 -0.05 0.35 0.00 0.17 0.09 0.00 0.00 0.00 0.77 3 1 0.13 -0.28 0.00 -0.31 -0.03 0.00 0.00 0.00 0.09 4 1 -0.01 0.20 0.00 0.32 0.13 0.00 0.00 0.00 -0.21 5 1 0.07 -0.34 0.00 -0.24 -0.09 0.00 0.00 0.00 -0.13 6 1 -0.16 0.24 0.00 0.28 -0.02 0.00 0.00 0.00 -0.57 7 7 0.05 0.35 0.00 -0.17 0.09 0.00 0.00 0.00 -0.07 8 7 -0.29 0.02 0.00 0.16 -0.24 0.00 0.00 0.00 0.05 9 7 0.17 -0.10 0.00 0.28 0.22 0.00 0.00 0.00 0.02 10 5 -0.14 0.06 0.00 -0.28 -0.20 0.00 0.00 0.00 -0.01 11 5 -0.03 -0.35 0.00 0.13 -0.09 0.00 0.00 0.00 0.05 12 5 0.27 -0.05 0.00 -0.17 0.21 0.00 0.00 0.00 -0.04 7 8 9 E" A2" A1' Frequencies -- 708.9356 731.2203 864.4124 Red. masses -- 1.1572 1.2619 7.4067 Frc consts -- 0.3427 0.3975 3.2607 IR Inten -- 0.0000 60.1747 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.41 0.00 3 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 -0.36 -0.21 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 7 7 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 9 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 10 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 11 12 E" E" A2" Frequencies -- 927.5669 927.5671 936.7855 Red. masses -- 1.4798 1.4798 1.4561 Frc consts -- 0.7501 0.7501 0.7529 IR Inten -- 0.0000 0.0000 235.5873 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 2 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.27 3 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.27 5 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 6 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.27 7 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 9 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 10 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 11 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.6239 944.6264 944.8942 Red. masses -- 1.6482 1.6482 5.7225 Frc consts -- 0.8665 0.8665 3.0102 IR Inten -- 0.0042 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.22 0.00 -0.37 0.57 0.00 0.37 0.21 0.00 2 1 0.31 -0.03 0.00 -0.09 -0.09 0.00 0.00 0.01 0.00 3 1 0.16 0.48 0.00 0.33 0.38 0.00 -0.37 0.20 0.00 4 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 -0.01 -0.01 0.00 5 1 0.68 -0.04 0.00 -0.18 -0.13 0.00 -0.01 -0.42 0.00 6 1 0.06 0.23 0.00 0.17 0.16 0.00 0.01 -0.01 0.00 7 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 -0.01 0.00 8 7 -0.04 0.06 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 9 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 10 5 -0.10 -0.09 0.00 -0.08 0.08 0.00 0.35 0.20 0.00 11 5 0.11 -0.04 0.00 -0.03 -0.13 0.00 0.00 -0.39 0.00 12 5 -0.04 0.11 0.00 0.12 0.02 0.00 -0.34 0.20 0.00 16 17 18 A2' E' E' Frequencies -- 1052.1026 1080.6817 1080.6843 Red. masses -- 1.0305 1.2589 1.2589 Frc consts -- 0.6721 0.8663 0.8663 IR Inten -- 0.0000 0.1970 0.1969 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 2 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 3 1 -0.25 -0.43 0.00 -0.22 -0.30 0.00 -0.15 -0.34 0.00 4 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 5 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 6 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 7 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 8 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 9 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.08 0.00 10 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 11 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 12 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2753 1313.9874 1400.1588 Red. masses -- 4.3453 1.4680 1.9465 Frc consts -- 3.9700 1.4933 2.2483 IR Inten -- 0.0000 0.0000 10.7770 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.25 0.00 0.12 -0.21 0.00 0.15 -0.05 0.00 2 1 -0.38 0.00 0.00 0.51 0.00 0.00 0.59 0.02 0.00 3 1 -0.14 -0.25 0.00 0.12 0.21 0.00 0.23 0.25 0.00 4 1 0.19 -0.33 0.00 -0.26 0.44 0.00 0.15 -0.09 0.00 5 1 0.29 0.00 0.00 -0.25 0.00 0.00 0.45 0.03 0.00 6 1 0.19 0.33 0.00 -0.26 -0.44 0.00 0.27 0.34 0.00 7 7 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.02 0.00 8 7 0.07 0.13 0.00 0.05 0.09 0.00 0.02 -0.07 0.00 9 7 0.07 -0.13 0.00 0.05 -0.09 0.00 0.06 0.06 0.00 10 5 0.14 -0.25 0.00 0.01 -0.01 0.00 0.04 0.08 0.00 11 5 -0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.02 0.00 12 5 0.14 0.25 0.00 0.01 0.01 0.00 -0.03 -0.15 0.00 22 23 24 E' E' E' Frequencies -- 1400.1696 1492.1586 1492.1592 Red. masses -- 1.9465 4.2330 4.2331 Frc consts -- 2.2483 5.5529 5.5532 IR Inten -- 10.7643 494.1017 494.0600 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.40 0.00 -0.13 -0.15 0.00 -0.16 0.18 0.00 2 1 0.16 -0.09 0.00 -0.59 0.02 0.00 0.16 0.09 0.00 3 1 -0.10 -0.32 0.00 -0.03 0.22 0.00 0.21 0.08 0.00 4 1 0.27 -0.52 0.00 0.00 0.18 0.00 0.31 -0.50 0.00 5 1 0.12 -0.10 0.00 0.24 -0.05 0.00 -0.06 -0.19 0.00 6 1 -0.16 -0.41 0.00 -0.16 -0.40 0.00 -0.27 -0.34 0.00 7 7 -0.02 -0.08 0.00 0.27 0.02 0.00 -0.07 0.09 0.00 8 7 0.08 0.02 0.00 0.16 0.14 0.00 0.04 0.21 0.00 9 7 -0.05 0.05 0.00 0.12 -0.02 0.00 -0.12 0.25 0.00 10 5 -0.11 0.16 0.00 -0.18 -0.02 0.00 0.09 -0.24 0.00 11 5 -0.05 -0.07 0.00 -0.26 -0.04 0.00 0.07 -0.17 0.00 12 5 0.12 0.10 0.00 -0.20 -0.10 0.00 0.01 -0.22 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0438 2641.0457 2650.9638 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5585 IR Inten -- 283.5859 283.5186 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 2 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 4 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 11 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 12 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 28 29 30 A1' E' E' Frequencies -- 3641.1903 3643.0127 3643.0127 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4116 8.4146 8.4146 IR Inten -- 0.0000 39.6937 39.6898 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.50 -0.29 0.00 0.68 0.39 0.00 0.18 0.10 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.50 -0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 7 7 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 7 -0.04 0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 9 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55695 342.55695 685.11390 X 0.96593 -0.25882 0.00000 Y 0.25882 0.96593 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12642 Rotational constants (GHZ): 5.26844 5.26844 2.63422 Zero-point vibrational energy 245767.7 (Joules/Mol) 58.73989 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.09 416.10 580.91 755.20 755.20 (Kelvin) 1020.00 1020.00 1052.06 1243.70 1334.56 1334.56 1347.82 1359.10 1359.10 1359.49 1513.74 1554.86 1554.86 1791.67 1890.53 2014.51 2014.53 2146.88 2146.88 3799.87 3799.87 3814.14 5238.85 5241.48 5241.48 Zero-point correction= 0.093608 (Hartree/Particle) Thermal correction to Energy= 0.098822 Thermal correction to Enthalpy= 0.099766 Thermal correction to Gibbs Free Energy= 0.067171 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585766 Sum of electronic and thermal Enthalpies= -242.584822 Sum of electronic and thermal Free Energies= -242.617417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.012 20.455 68.601 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.234 14.493 7.179 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126862D-30 -30.896670 -71.142211 Total V=0 0.144517D+13 12.159919 27.999248 Vib (Bot) 0.261314D-42 -42.582838 -98.050607 Vib (Bot) 1 0.661541D+00 -0.179443 -0.413184 Vib (Bot) 2 0.661518D+00 -0.179458 -0.413218 Vib (Bot) 3 0.440232D+00 -0.356318 -0.820452 Vib (Bot) 4 0.306140D+00 -0.514080 -1.183714 Vib (Bot) 5 0.306137D+00 -0.514084 -1.183722 Vib (V=0) 0.297681D+01 0.473751 1.090852 Vib (V=0) 1 0.132924D+01 0.123603 0.284606 Vib (V=0) 2 0.132922D+01 0.123597 0.284592 Vib (V=0) 3 0.116619D+01 0.066768 0.153739 Vib (V=0) 4 0.108628D+01 0.035941 0.082757 Vib (V=0) 5 0.108628D+01 0.035940 0.082756 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169165D+05 4.228309 9.736042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000074210 0.000042845 0.000000000 2 1 0.000000000 -0.000033075 0.000000000 3 1 0.000074210 0.000042845 0.000000000 4 1 -0.000028644 0.000016537 0.000000000 5 1 0.000000000 -0.000085691 0.000000000 6 1 0.000028644 0.000016537 0.000000000 7 7 0.000000000 0.000014170 0.000000000 8 7 -0.000012272 -0.000007085 0.000000000 9 7 0.000012272 -0.000007085 0.000000000 10 5 0.000175205 -0.000101155 0.000000000 11 5 0.000000000 0.000202309 0.000000000 12 5 -0.000175205 -0.000101155 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202309 RMS 0.000064269 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 --- 0.00859 0.00860 0.01373 0.02645 0.03932 Eigenvalues --- 0.03932 0.04351 0.04712 0.04712 0.05459 Eigenvalues --- 0.05459 0.08136 0.08136 0.13846 0.16567 Eigenvalues --- 0.16568 0.17011 0.17467 0.22373 0.32874 Eigenvalues --- 0.32874 0.60005 0.60006 0.71555 0.74200 Eigenvalues --- 0.99789 0.99790 1.15116 1.15116 1.15358 Angle between quadratic step and forces= 18.45 degrees. ClnCor: largest displacement from symmetrization is 4.70D-09 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 11. TrRot= 0.000000 0.000000 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 -4.33015 -0.00007 0.00000 -0.00006 -0.00006 -4.33021 Y1 2.50001 0.00004 0.00000 0.00003 0.00003 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 4.57166 -0.00003 0.00000 -0.00012 -0.00012 4.57154 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 4.33015 0.00007 0.00000 0.00006 0.00006 4.33021 Y3 2.50001 0.00004 0.00000 0.00003 0.00003 2.50005 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.95917 -0.00003 0.00000 -0.00010 -0.00010 3.95907 Y4 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28577 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -5.00003 -0.00009 0.00000 -0.00006 -0.00006 -5.00009 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.95917 0.00003 0.00000 0.00010 0.00010 -3.95907 Y6 -2.28583 0.00002 0.00000 0.00006 0.00006 -2.28577 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 2.66352 0.00001 0.00000 -0.00003 -0.00003 2.66348 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30667 -0.00001 0.00000 0.00003 0.00003 -2.30664 Y8 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33174 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30667 0.00001 0.00000 -0.00003 -0.00003 2.30664 Y9 -1.33176 -0.00001 0.00000 0.00002 0.00002 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.37457 0.00018 0.00000 0.00027 0.00027 -2.37431 Y10 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74192 0.00020 0.00000 0.00031 0.00031 -2.74161 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.37457 -0.00018 0.00000 -0.00027 -0.00027 2.37431 Y12 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.073054D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RB3LYP|6-31G(d,p)|B3H6N3|YR316|04- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Borozine frequency||0,1|H,-2.2914181488,1.3229507422,0.|H,0.,2.419217, 0.|H,2.2914181488,1.3229507422,0.|H,2.095103503,-1.2096087143,0.|H,0., -2.645901913,0.|H,-2.095103503,-1.2096087143,0.|N,0.,1.409472,0.|N,-1. 2206386816,-0.7047362143,0.|N,1.2206386816,-0.7047362143,0.|B,-1.25657 07998,0.7254813467,0.|B,0.,-1.4509631219,0.|B,1.2565707998,0.725481346 7,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.684588|RMSD=2.250e- 009|RMSF=6.427e-005|ZeroPoint=0.093608|Thermal=0.0988217|Dipole=0.,0., 0.|DipoleDeriv=-0.3054036,0.1008257,0.,0.1008292,-0.1888849,0.,0.,0.,- 0.1248314,0.1820271,0.,0.,0.,0.1272321,0.,0.,0.,0.2573542,-0.3054036,- 0.1008257,0.,-0.1008292,-0.1888849,0.,0.,0.,-0.1248314,0.1409262,0.023 7386,0.,0.0237168,0.1683238,0.,0.,0.,0.257338,-0.1306836,0.0000193,0., 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1417,0.,0.00001227,0.00000709,0.,-0.00001227,0.00000709,0.,-0.00017521 ,0.00010115,0.,0.,-0.00020231,0.,0.00017521,0.00010115,0.|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 14:55:33 2018.