Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\opb16\2dyearlab\OPB_BORAZINE3_6FIRST_2.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.29141 1.32295 0. H 2.09511 -1.20961 0. H 0. -2.6459 0. H -2.09511 -1.20961 0. H -2.29141 1.32295 0. H 0. 2.41922 0. B -1.25657 0.72548 0. B 0. -1.45096 0. B 1.25657 0.72548 0. N 0. 1.40948 0. N -1.22065 -0.70474 0. N 1.22065 -0.70474 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 2.291413 1.322948 0.000000 2 1 0 2.095109 -1.209612 0.000000 3 1 0 0.000000 -2.645896 0.000000 4 1 0 -2.095109 -1.209612 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 0.000000 2.419223 0.000000 7 5 0 -1.256567 0.725480 0.000000 8 5 0 0.000000 -1.450959 0.000000 9 5 0 1.256567 0.725480 0.000000 10 7 0 0.000000 1.409484 0.000000 11 7 0 -1.220649 -0.704742 0.000000 12 7 0 1.220649 -0.704742 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540157 0.000000 3 H 4.582826 2.540156 0.000000 4 H 5.065119 4.190218 2.540156 0.000000 5 H 4.582826 5.065119 4.582826 2.540157 0.000000 6 H 2.540156 4.190218 5.065119 4.190218 2.540156 7 B 3.597934 3.870183 3.597935 2.108965 1.194937 8 B 3.597935 2.108964 1.194937 2.108964 3.597935 9 B 1.194937 2.108965 3.597935 3.870183 3.597934 10 N 2.293046 3.353975 4.055380 3.353975 2.293046 11 N 4.055380 3.353974 2.293047 1.009740 2.293047 12 N 2.293047 1.009740 2.293047 3.353974 4.055380 6 7 8 9 10 6 H 0.000000 7 B 2.108963 0.000000 8 B 3.870182 2.513135 0.000000 9 B 2.108963 2.513134 2.513135 0.000000 10 N 1.009739 1.430672 2.860443 1.430672 0.000000 11 N 3.353974 1.430673 1.430672 2.860443 2.441298 12 N 3.353974 2.860443 1.430672 1.430673 2.441298 11 12 11 N 0.000000 12 N 2.441298 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 -2.291413 1.322948 0.000000 2 1 0 -2.095109 -1.209612 0.000000 3 1 0 0.000000 -2.645896 0.000000 4 1 0 2.095109 -1.209612 0.000000 5 1 0 2.291413 1.322948 0.000000 6 1 0 0.000000 2.419224 0.000000 7 5 0 1.256567 0.725479 0.000000 8 5 0 0.000000 -1.450959 0.000000 9 5 0 -1.256567 0.725479 0.000000 10 7 0 0.000000 1.409484 0.000000 11 7 0 1.220649 -0.704742 0.000000 12 7 0 -1.220649 -0.704742 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684139 5.2684139 2.6342069 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 197.7429619172 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) = -242.684587592 A.U. after 12 cycles NFock= 12 Conv=0.17D-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= 6.03D+00 6.59D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.44D-01 8.27D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.24D-03 8.76D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.15D-05 7.04D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.45D-08 3.79D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 2.37D-10 2.86D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.14D-13 7.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.13D-15 Solved reduced A of dimension 103 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 -- -0.52454 -0.52454 -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 -- 0.27183 0.27183 0.28705 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42109 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63677 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88503 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11086 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98912 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11327 3.14820 3.14820 3.15237 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56574 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02031 4.16619 4.16619 4.31307 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 0.00030 2 2S 0.00000 0.00000 0.00006 0.00411 0.00018 3 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 4 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00001 7 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 8 3PX 0.00007 0.00004 -0.00003 0.00021 0.00034 9 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 12 2S 0.00000 0.00000 0.00006 0.00411 -0.00036 13 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00001 17 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 18 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00034 19 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 22 2S 0.00000 0.00000 0.00006 0.00411 0.00018 23 3PX 0.00001 0.00001 0.00002 0.00001 0.00011 24 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00017 0.00014 -0.00023 -0.00003 27 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 28 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 32 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 33 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00054 34 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00487 37 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00169 38 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 41 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 42 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 43 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00040 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 B 1S 0.00000 0.00000 0.00001 0.57325 0.81057 47 2S 0.00000 -0.00012 0.00022 0.03277 0.04615 48 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00017 0.00029 0.00160 0.00136 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00048 -0.00054 -0.00460 -0.00975 52 3PX -0.00036 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00015 -0.00008 0.00566 -0.00296 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00018 0.00025 -0.00489 -0.00694 56 4YY 0.00000 -0.00004 0.00007 -0.00446 -0.00778 57 4ZZ 0.00000 0.00005 -0.00006 -0.00588 -0.00838 58 4XY 0.00023 0.00000 0.00000 0.00000 0.00000 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 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 62 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 63 2PX -0.00001 0.00028 0.00025 0.00139 -0.00054 64 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00041 -0.00024 -0.00054 -0.00460 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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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00124 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00199 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 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 0.00000 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 96 97 98 99 100 96 3S 0.41247 97 3PX 0.00000 0.09580 98 3PY 0.00000 0.00000 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 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 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00124 -0.00199 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00397 0.00000 0.00000 0.00031 112 3PX -0.00397 -0.00415 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 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 0.00000 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 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.50630 109 2PY 0.00000 0.00000 0.00000 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 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 0.41247 112 3PX 0.00000 0.09580 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32853 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 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 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00395 4 3PY 0.00160 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20148 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00042 14 3PY 0.00513 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20148 18 3PX 0.01221 19 3PY 0.00807 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20148 28 3PX 0.00600 29 3PY 0.01428 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63447 34 2PY 0.61130 35 2PZ 0.25163 36 3S 0.24550 37 3PX 0.09916 38 3PY 0.05927 39 3PZ 0.16727 40 4XX 0.02597 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.59972 49 2PY 0.64605 50 2PZ 0.25163 51 3S 0.24550 52 3PX 0.03932 53 3PY 0.11910 54 3PZ 0.16727 55 4XX 0.02927 56 4YY 0.02267 57 4ZZ -0.02133 58 4XY 0.03307 59 4XZ 0.01631 60 4YZ 0.00549 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.63447 64 2PY 0.61130 65 2PZ 0.25163 66 3S 0.24550 67 3PX 0.09916 68 3PY 0.05927 69 3PZ 0.16727 70 4XX 0.02597 71 4YY 0.02927 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.00820 75 4YZ 0.01361 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.88743 79 2PY 0.80676 80 2PZ 0.86380 81 3S 0.79861 82 3PX 0.33532 83 3PY 0.35000 84 3PZ 0.68628 85 4XX -0.00295 86 4YY -0.00371 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.82693 94 2PY 0.86727 95 2PZ 0.86380 96 3S 0.79861 97 3PX 0.34633 98 3PY 0.33899 99 3PZ 0.68628 100 4XX -0.00543 101 4YY -0.00504 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.82693 109 2PY 0.86727 110 2PZ 0.86380 111 3S 0.79861 112 3PX 0.34633 113 3PY 0.33899 114 3PZ 0.68628 115 4XX -0.00543 116 4YY -0.00504 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455295 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779577 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455295 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779577 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455295 7 B 0.002907 0.000832 0.002907 -0.030042 0.383119 -0.030042 8 B 0.002907 -0.030042 0.383119 -0.030042 0.002907 0.000832 9 B 0.383119 -0.030042 0.002907 0.000832 0.002907 -0.030042 10 N -0.037325 0.002242 -0.000062 0.002242 -0.037325 0.356186 11 N -0.000062 0.002242 -0.037325 0.356186 -0.037325 0.002242 12 N -0.037325 0.356186 -0.037325 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002907 0.383119 -0.037325 -0.000062 -0.037325 2 H 0.000832 -0.030042 -0.030042 0.002242 0.002242 0.356186 3 H 0.002907 0.383119 0.002907 -0.000062 -0.037325 -0.037325 4 H -0.030042 -0.030042 0.000832 0.002242 0.356186 0.002242 5 H 0.383119 0.002907 0.002907 -0.037325 -0.037325 -0.000062 6 H -0.030042 0.000832 -0.030042 0.356186 0.002242 0.002242 7 B 3.477673 -0.009016 -0.009016 0.460180 0.460180 -0.017034 8 B -0.009016 3.477673 -0.009016 -0.017034 0.460180 0.460180 9 B -0.009016 -0.009016 3.477673 0.460180 -0.017034 0.460180 10 N 0.460180 -0.017034 0.460180 6.335044 -0.026657 -0.026657 11 N 0.460180 0.460180 -0.017034 -0.026657 6.335044 -0.026657 12 N -0.017034 0.460180 0.460180 -0.026657 -0.026657 6.335044 Mulliken charges: 1 1 H -0.086722 2 H 0.250383 3 H -0.086722 4 H 0.250383 5 H -0.086722 6 H 0.250383 7 B 0.307353 8 B 0.307353 9 B 0.307353 10 N -0.471015 11 N -0.471015 12 N -0.471015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220632 8 B 0.220632 9 B 0.220632 10 N -0.220632 11 N -0.220632 12 N -0.220632 APT charges: 1 1 H -0.206402 2 H 0.188876 3 H -0.206396 4 H 0.188876 5 H -0.206402 6 H 0.188884 7 B 0.837942 8 B 0.837935 9 B 0.837942 10 N -0.820482 11 N -0.820436 12 N -0.820436 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631540 8 B 0.631539 9 B 0.631540 10 N -0.631598 11 N -0.631560 12 N -0.631560 Electronic spatial extent (au): = 476.2630 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= 14.3918 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3918 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8721 YYYY= -303.8721 ZZZZ= -36.6052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2907 XXZZ= -61.7555 YYZZ= -61.7555 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977429619172D+02 E-N=-9.594882603185D+02 KE= 2.403796255715D+02 Symmetry A1 KE= 1.512549844297D+02 Symmetry A2 KE= 2.950902971679D+00 Symmetry B1 KE= 8.093660337214D+01 Symmetry B2 KE= 5.237134797987D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315463 21.954831 2 (E')--O -14.315463 21.954831 3 (A1')--O -14.315460 21.954764 4 (A1')--O -6.746800 10.796650 5 (E')--O -6.746792 10.794926 6 (E')--O -6.746792 10.794926 7 (A1')--O -0.888510 1.824984 8 (E')--O -0.835121 1.979202 9 (E')--O -0.835121 1.979202 10 (A1')--O -0.551314 1.276495 11 (E')--O -0.524545 1.473063 12 (E')--O -0.524545 1.473063 13 (E')--O -0.434001 1.481270 14 (E')--O -0.434001 1.481270 15 (A2')--O -0.431974 1.596568 16 (A1')--O -0.386486 0.902866 17 (A2")--O -0.361298 1.143116 18 (E')--O -0.319945 1.188441 19 (E')--O -0.319945 1.188441 20 (E")--O -0.275903 1.475451 21 (E")--O -0.275903 1.475451 22 (E")--V 0.024219 1.052960 23 (E")--V 0.024219 1.052960 24 (A1')--V 0.089531 1.039983 25 (E')--V 0.118243 1.085613 26 (E')--V 0.118243 1.085613 27 (A2")--V 0.124972 1.392559 28 (A1')--V 0.169038 1.091993 29 (E')--V 0.196428 1.111768 30 (E')--V 0.196428 1.111768 31 (A2')--V 0.242524 0.752736 32 (E')--V 0.271825 1.069777 33 (E')--V 0.271825 1.069777 34 (A1')--V 0.287052 1.027219 35 (E')--V 0.345616 1.607871 36 (E')--V 0.345616 1.607871 37 (A2")--V 0.421090 1.588656 38 (E')--V 0.454975 1.253652 39 (E')--V 0.454975 1.253652 40 (E")--V 0.479128 1.517012 41 (E")--V 0.479128 1.517012 42 (A1')--V 0.500845 1.391364 43 (E')--V 0.553034 2.133045 44 (E')--V 0.553034 2.133045 45 (A1')--V 0.636767 3.007554 46 (A2')--V 0.670100 2.913798 47 (E')--V 0.763922 2.073280 48 (E')--V 0.763922 2.073280 49 (E")--V 0.790193 2.857753 50 (E")--V 0.790193 2.857753 51 (E')--V 0.838024 2.552402 52 (E')--V 0.838024 2.552402 53 (A1')--V 0.874265 1.928203 54 (A2")--V 0.880278 2.876408 55 (A1')--V 0.885027 2.845426 56 (E')--V 0.889112 2.602070 57 (E')--V 0.889112 2.602070 58 (A2')--V 1.020898 2.261565 59 (E')--V 1.072193 2.407028 60 (E')--V 1.072193 2.407028 61 (A1")--V 1.093473 2.039154 62 (A1')--V 1.110857 2.632420 63 (A2")--V 1.129028 2.032554 64 (E")--V 1.209578 2.101116 65 (E")--V 1.209578 2.101116 66 (E')--V 1.247115 2.313101 67 (E')--V 1.247115 2.313101 68 (E")--V 1.308545 2.291378 69 (E")--V 1.308545 2.291378 70 (A1')--V 1.310373 2.176773 71 (E')--V 1.421691 2.745433 72 (E')--V 1.421691 2.745433 73 (A1')--V 1.498524 2.514561 74 (A2')--V 1.662682 3.325407 75 (E')--V 1.744712 3.159502 76 (E')--V 1.744712 3.159502 77 (E')--V 1.802649 3.023614 78 (E')--V 1.802649 3.023614 79 (E")--V 1.847952 2.817967 80 (E")--V 1.847952 2.817967 81 (A2")--V 1.913978 2.886402 82 (E')--V 1.932781 3.310371 83 (E')--V 1.932781 3.310371 84 (A1')--V 1.989123 3.270387 85 (E")--V 2.148711 3.311192 86 (E")--V 2.148711 3.311192 87 (A2')--V 2.299218 3.603825 88 (A2")--V 2.325157 3.124081 89 (E')--V 2.330698 3.547974 90 (E')--V 2.330698 3.547974 91 (E")--V 2.347313 3.141233 92 (E")--V 2.347313 3.141233 93 (A1')--V 2.356570 3.796383 94 (E')--V 2.376926 3.711612 95 (E')--V 2.376926 3.711612 96 (A2')--V 2.441122 3.419809 97 (A1")--V 2.472440 3.627346 98 (E')--V 2.496164 3.783992 99 (E')--V 2.496164 3.783992 100 (E")--V 2.598355 3.553895 101 (E")--V 2.598355 3.553895 102 (E')--V 2.711192 4.140381 103 (E')--V 2.711192 4.140381 104 (A2")--V 2.735254 3.729301 105 (E')--V 2.900523 4.501331 106 (E')--V 2.900523 4.501331 107 (A1')--V 2.901304 4.661298 108 (A2')--V 3.113272 4.563997 109 (E')--V 3.148205 4.609154 110 (E')--V 3.148205 4.609154 111 (A1')--V 3.152366 5.005734 112 (E')--V 3.442174 5.692402 113 (E')--V 3.442174 5.692402 114 (A1')--V 3.565741 6.696937 115 (E')--V 3.629127 7.638111 116 (E')--V 3.629127 7.638111 117 (A1')--V 4.020309 7.867111 118 (E')--V 4.166192 9.795176 119 (E')--V 4.166192 9.795176 120 (A1')--V 4.313069 8.870968 Total kinetic energy from orbitals= 2.403796255715D+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: Title Card Required 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 2.82231 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) 0.56573 0.16528 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00049 2.94725 9 H 2 py Ryd( 2p) 0.00040 2.65617 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) 0.00001 2.39949 14 H 3 py Ryd( 2p) 0.00042 2.96324 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16528 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00049 2.94725 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) 0.00032 2.82231 24 H 5 py Ryd( 2p) 0.00011 2.54043 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16528 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51064 29 H 6 py Ryd( 2p) 0.00053 3.09278 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77019 34 B 7 S Ryd( 4S) 0.00018 3.14031 35 B 7 px Val( 2p) 0.68983 0.19762 36 B 7 px Ryd( 3p) 0.00365 0.57868 37 B 7 py Val( 2p) 0.54927 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00150 2.20027 42 B 7 dxz Ryd( 3d) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08652 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77019 49 B 8 S Ryd( 4S) 0.00018 3.14031 50 B 8 px Val( 2p) 0.47898 0.19160 51 B 8 px Ryd( 3p) 0.00486 0.44922 52 B 8 py Val( 2p) 0.76011 0.19962 53 B 8 py Ryd( 3p) 0.00325 0.62184 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00190 2.02964 57 B 8 dxz Ryd( 3d) 0.00118 1.57972 58 B 8 dyz Ryd( 3d) 0.00057 1.50796 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25715 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14031 65 B 9 px Val( 2p) 0.68983 0.19762 66 B 9 px Ryd( 3p) 0.00365 0.57868 67 B 9 py Val( 2p) 0.54927 0.19360 68 B 9 py Ryd( 3p) 0.00446 0.49237 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00150 2.20027 72 B 9 dxz Ryd( 3d) 0.00072 1.52590 73 B 9 dyz Ryd( 3d) 0.00102 1.56178 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08652 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59058 79 N 10 S Ryd( 4S) 0.00002 3.78970 80 N 10 px Val( 2p) 1.60172 -0.28165 81 N 10 px Ryd( 3p) 0.00094 1.15451 82 N 10 py Val( 2p) 1.48619 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28106 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54161 87 N 10 dxz Ryd( 3d) 0.00004 1.98330 88 N 10 dyz Ryd( 3d) 0.00007 1.94398 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73151 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59058 94 N 11 S Ryd( 4S) 0.00002 3.78970 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24943 97 N 11 py Val( 2p) 1.57284 -0.26707 98 N 11 py Ryd( 3p) 0.00130 1.18615 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68403 102 N 11 dxz Ryd( 3d) 0.00006 1.95381 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58908 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59058 109 N 12 S Ryd( 4S) 0.00002 3.78970 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24943 112 N 12 py Val( 2p) 1.57284 -0.26707 113 N 12 py Ryd( 3p) 0.00130 1.18615 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68403 117 N 12 dxz Ryd( 3d) 0.00006 1.95381 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58908 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 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 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23865 0.01520 4.25303 B 8 0.74697 1.99917 2.23865 0.01520 4.25303 B 9 0.74697 1.99917 2.23865 0.01520 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * 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) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27973 0.72027 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 41.27973 ( 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 0.72027 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 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 9 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 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 12 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 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 8 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 4. (1.98495) BD ( 1) H 4 - N 11 ( 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 11 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 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 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 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 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 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 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 ( 76.47%) 0.8745* N 10 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 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 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 ( 88.21%) 0.9392* N 10 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 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 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 ( 76.47%) 0.8745* N 11 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 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 11 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 11. (1.82090) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 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 ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 12 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 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 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 ( 76.47%) 0.8745* N 10 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 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 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 ( 76.47%) 0.8745* N 12 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 15. (1.82090) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 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 ( 88.21%) 0.9392* N 12 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 16. (1.99917) CR ( 1) B 7 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 17. (1.99917) CR ( 1) B 8 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 18. (1.99917) CR ( 1) B 9 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 19. (1.99943) CR ( 1) N 10 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 20. (1.99943) CR ( 1) N 11 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 21. (1.99943) CR ( 1) N 12 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 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 -0.1036 -0.0598 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 -0.5000 0.8660 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 0.0000 -0.0347 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 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 0.0301 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 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 0.0000 0.1196 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 1.0000 0.0000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.87( 98.48%) 46. (0.00332) RY*( 1) B 7 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 47. (0.00272) RY*( 2) B 7 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 48. (0.00202) RY*( 3) B 7 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 49. (0.00072) RY*( 4) B 7 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 50. (0.00042) RY*( 5) B 7 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 51. (0.00021) RY*( 6) B 7 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 52. (0.00012) RY*( 7) B 7 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 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 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 57. (0.00272) RY*( 2) B 8 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 58. (0.00202) RY*( 3) B 8 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 59. (0.00072) RY*( 4) B 8 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 60. (0.00042) RY*( 5) B 8 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 61. (0.00021) RY*( 6) B 8 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 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3381 0.0136 62. (0.00012) RY*( 7) B 8 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 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 64. (0.00000) RY*( 9) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 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 67. (0.00272) RY*( 2) B 9 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 68. (0.00202) RY*( 3) B 9 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 69. (0.00072) RY*( 4) B 9 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 70. (0.00042) RY*( 5) B 9 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 71. (0.00021) RY*( 6) B 9 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 72. (0.00012) RY*( 7) B 9 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 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 77. (0.00095) RY*( 2) N 10 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 78. (0.00010) RY*( 3) N 10 s( 81.15%)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 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0019 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 87. (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 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.15%)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 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 94. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.99( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0019 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 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 98. (0.00010) RY*( 3) N 12 s( 81.15%)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 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.99( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 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 9 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 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 12 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 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 8 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 109. (0.01234) BD*( 1) H 4 - N 11 ( 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 11 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 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 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 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 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 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 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 ( 23.53%) -0.4851* N 10 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 113. (0.17642) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 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 ( 11.79%) -0.3433* N 10 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 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 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 ( 23.53%) -0.4851* N 11 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 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 11 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 116. (0.17642) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 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 ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 12 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 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 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 ( 23.53%) -0.4851* N 10 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 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 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 ( 23.53%) -0.4851* N 12 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 120. (0.17642) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 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 ( 11.79%) -0.3433* N 12 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 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) B 7 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 2) B 7 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 10. BD ( 1) B 8 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 11. BD ( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 13. BD ( 1) B 9 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 14. BD ( 1) B 9 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 15. BD ( 2) B 9 - N 12 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 271.4 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 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 68. RY*( 3) B 9 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 72. RY*( 7) B 9 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 2) B 8 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 11. BD ( 2) B 8 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 11 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 11 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 11. BD ( 2) B 8 - N 11 /116. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 12. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 11 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 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 9 1.98670 -0.40393 112(v),117(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61481 115(v),118(v),117(g),119(g) 56(v),66(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40393 114(v),119(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61481 112(v),117(v),114(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61481 114(v),119(v),112(g),118(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 118(g),109(v),111(g),106(v) 67(v),119(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 120(v),72(v),68(v),43(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68871 115(g),111(v),109(g),108(v) 57(v),117(v) 10. BD ( 1) B 8 - N 11 1.98438 -0.68871 114(g),107(v),109(g),110(v) 47(v),112(v) 11. BD ( 2) B 8 - N 11 1.82090 -0.27139 113(v),52(v),48(v),35(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68871 119(g),109(v),107(g),106(v) 67(v),118(v) 13. BD ( 1) B 9 - N 10 1.98438 -0.68871 112(g),107(v),111(g),110(v) 47(v),114(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 117(g),111(v),107(g),108(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27139 116(v),62(v),58(v),27(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 114(v),119(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 112(v),117(v),107(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),67(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),57(v),114(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00025 0.73513 23. RY*( 2) H 1 0.00001 2.82214 24. RY*( 3) H 1 0.00001 2.54026 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 3.01236 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.39949 32. RY*( 3) H 3 0.00001 2.96290 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 3.01236 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.82214 40. RY*( 3) H 5 0.00001 2.54026 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 3.01236 46. RY*( 1) B 7 0.00332 0.91847 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92297 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78008 52. RY*( 7) B 7 0.00012 0.81016 53. RY*( 8) B 7 0.00000 2.16667 54. RY*( 9) B 7 0.00000 1.14448 55. RY*( 10) B 7 0.00001 1.89135 56. RY*( 1) B 8 0.00332 0.91847 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92297 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78008 62. RY*( 7) B 8 0.00012 0.81016 63. RY*( 8) B 8 0.00000 1.14448 64. RY*( 9) B 8 0.00000 2.16902 65. RY*( 10) B 8 0.00001 1.88900 66. RY*( 1) B 9 0.00332 0.91847 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92297 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78008 72. RY*( 7) B 9 0.00012 0.81016 73. RY*( 8) B 9 0.00000 2.16667 74. RY*( 9) B 9 0.00000 1.14448 75. RY*( 10) B 9 0.00001 1.89135 76. RY*( 1) N 10 0.00156 1.47229 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12745 79. RY*( 4) N 10 0.00009 1.25354 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.43741 83. RY*( 8) N 10 0.00000 1.51044 84. RY*( 9) N 10 0.00001 2.49544 85. RY*( 10) N 10 0.00001 2.22086 86. RY*( 1) N 11 0.00156 1.47229 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12745 89. RY*( 4) N 11 0.00009 1.25354 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44088 93. RY*( 8) N 11 0.00000 1.51044 94. RY*( 9) N 11 0.00001 2.49075 95. RY*( 10) N 11 0.00001 2.22207 96. RY*( 1) N 12 0.00156 1.47229 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12745 99. RY*( 4) N 12 0.00009 1.25354 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50497 102. RY*( 7) N 12 0.00002 3.44088 103. RY*( 8) N 12 0.00000 1.51044 104. RY*( 9) N 12 0.00001 2.49075 105. RY*( 10) N 12 0.00001 2.22207 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49139 108. BD*( 1) H 3 - B 8 0.00614 0.50974 109. BD*( 1) H 4 - N 11 0.01234 0.49139 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49139 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 2) B 7 - N 10 0.17642 0.06322 120(v),116(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50520 115. BD*( 1) B 8 - N 11 0.01539 0.50520 116. BD*( 2) B 8 - N 11 0.17642 0.06322 120(v),113(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50520 118. BD*( 1) B 9 - N 10 0.01539 0.50520 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17642 0.06322 116(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27973 ( 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 --- -6.8540 -6.6873 -6.2235 -0.0110 0.0556 0.1207 Low frequencies --- 289.2369 289.2482 403.8120 Diagonal vibrational polarizability: 7.3619053 7.3609380 14.1839053 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 -- 289.2369 289.2482 403.8120 Red. masses -- 2.9260 2.9260 1.9252 Frc consts -- 0.1442 0.1442 0.1850 IR Inten -- 0.0000 0.0000 23.7918 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 0.68 0.00 0.00 0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.09 0.00 0.00 0.16 3 1 0.00 0.00 -0.52 0.00 0.00 -0.46 0.00 0.00 0.53 4 1 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 0.16 5 1 0.00 0.00 0.66 0.00 0.00 -0.22 0.00 0.00 0.53 6 1 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 0.16 7 5 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 0.10 8 5 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.10 9 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.13 11 7 0.00 0.00 -0.05 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8676 524.8687 708.8079 Red. masses -- 6.4527 6.4527 1.1572 Frc consts -- 1.0473 1.0473 0.3425 IR Inten -- 0.6377 0.6385 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.24 0.00 0.33 -0.14 0.00 0.00 0.00 0.09 2 1 -0.19 -0.24 0.00 -0.27 0.01 0.00 0.00 0.00 0.77 3 1 0.09 0.33 0.00 0.24 -0.13 0.00 0.00 0.00 0.04 4 1 -0.04 -0.18 0.00 -0.32 0.15 0.00 0.00 0.00 -0.56 5 1 0.16 0.28 0.00 0.29 -0.06 0.00 0.00 0.00 -0.13 6 1 -0.06 -0.34 0.00 -0.17 0.13 0.00 0.00 0.00 -0.22 7 5 0.28 0.07 0.00 0.15 0.20 0.00 0.00 0.00 0.05 8 5 -0.05 0.34 0.00 -0.12 -0.13 0.00 0.00 0.00 -0.01 9 5 -0.11 -0.08 0.00 0.30 -0.20 0.00 0.00 0.00 -0.04 10 7 0.06 -0.34 0.00 0.17 0.13 0.00 0.00 0.00 0.02 11 7 0.14 0.12 0.00 -0.30 0.21 0.00 0.00 0.00 0.05 12 7 -0.30 -0.04 0.00 -0.13 -0.24 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 708.8477 731.1819 864.4021 Red. masses -- 1.1572 1.2618 7.4066 Frc consts -- 0.3426 0.3975 3.2606 IR Inten -- 0.0000 60.2198 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.10 0.00 0.00 0.08 -0.02 0.01 0.00 2 1 0.00 0.00 -0.20 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 -0.57 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 0.02 0.01 0.00 6 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.5829 927.5840 936.7809 Red. masses -- 1.4797 1.4797 1.4561 Frc consts -- 0.7501 0.7501 0.7528 IR Inten -- 0.0000 0.0000 235.6420 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.34 0.00 0.00 0.70 0.00 0.00 0.49 2 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.27 3 1 0.00 0.00 -0.43 0.00 0.00 -0.65 0.00 0.00 0.49 4 1 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.27 5 1 0.00 0.00 0.78 0.00 0.00 -0.05 0.00 0.00 0.49 6 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.27 7 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 8 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 9 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.5429 944.5476 944.8938 Red. masses -- 1.6476 1.6475 5.7230 Frc consts -- 0.8660 0.8660 3.0105 IR Inten -- 0.0043 0.0044 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 0.42 0.00 0.14 0.45 0.00 0.37 -0.20 0.00 2 1 -0.18 0.25 0.00 -0.02 -0.14 0.00 0.01 0.01 0.00 3 1 -0.13 -0.14 0.00 0.69 -0.03 0.00 0.00 0.42 0.00 4 1 0.18 0.18 0.00 0.04 0.22 0.00 -0.01 0.01 0.00 5 1 -0.37 0.55 0.00 0.01 -0.27 0.00 -0.37 -0.21 0.00 6 1 -0.06 -0.09 0.00 0.32 -0.02 0.00 0.00 -0.01 0.00 7 5 -0.09 0.07 0.00 -0.09 -0.09 0.00 -0.34 -0.20 0.00 8 5 -0.02 -0.13 0.00 0.11 -0.03 0.00 0.00 0.39 0.00 9 5 0.11 0.03 0.00 -0.05 0.11 0.00 0.34 -0.20 0.00 10 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 0.01 0.00 11 7 0.07 0.00 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 12 7 -0.05 0.02 0.00 -0.06 -0.06 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.9269 1080.6191 1080.6243 Red. masses -- 1.0305 1.2592 1.2592 Frc consts -- 0.6718 0.8664 0.8663 IR Inten -- 0.0000 0.1981 0.1986 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.43 0.00 -0.19 -0.25 0.00 -0.18 -0.37 0.00 2 1 -0.15 0.26 0.00 0.09 -0.22 0.00 -0.30 0.48 0.00 3 1 0.49 0.00 0.00 -0.51 -0.01 0.00 0.06 -0.05 0.00 4 1 -0.15 -0.26 0.00 0.16 0.34 0.00 0.27 0.42 0.00 5 1 -0.25 0.43 0.00 -0.14 0.15 0.00 0.22 -0.42 0.00 6 1 0.30 0.00 0.00 0.61 0.00 0.00 -0.08 -0.04 0.00 7 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.03 0.00 8 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.00 9 5 0.00 0.01 0.00 -0.04 0.01 0.00 0.02 -0.03 0.00 10 7 0.02 0.00 0.00 0.09 0.00 0.00 -0.01 -0.04 0.00 11 7 -0.01 -0.02 0.00 0.00 0.06 0.00 0.06 0.06 0.00 12 7 -0.01 0.02 0.00 -0.01 -0.05 0.00 -0.06 0.07 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2451 1313.9836 1400.1244 Red. masses -- 4.3443 1.4681 1.9466 Frc consts -- 3.9690 1.4934 2.2484 IR Inten -- 0.0000 0.0000 10.7828 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 -0.22 -0.24 0.00 2 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.16 0.11 0.00 3 1 -0.29 0.00 0.00 -0.25 0.00 0.00 -0.45 -0.02 0.00 4 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.26 -0.33 0.00 5 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.15 0.07 0.00 6 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.59 -0.02 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.03 -0.09 0.00 8 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 0.00 9 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.02 0.15 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 -0.02 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.03 0.07 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.06 -0.06 0.00 22 23 24 E' E' E' Frequencies -- 1400.1414 1492.1306 1492.1323 Red. masses -- 1.9466 4.2337 4.2335 Frc consts -- 2.2484 5.5537 5.5534 IR Inten -- 10.7706 494.0547 494.0828 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.33 0.00 -0.21 -0.06 0.00 0.01 -0.23 0.00 2 1 -0.27 0.52 0.00 -0.31 0.51 0.00 -0.03 -0.12 0.00 3 1 -0.11 0.10 0.00 0.09 0.18 0.00 -0.23 0.07 0.00 4 1 0.17 0.42 0.00 0.25 0.29 0.00 0.19 0.44 0.00 5 1 -0.20 0.40 0.00 0.15 -0.20 0.00 0.15 0.13 0.00 6 1 -0.14 0.09 0.00 -0.22 -0.09 0.00 0.57 -0.03 0.00 7 5 0.12 -0.16 0.00 -0.11 0.24 0.00 0.17 0.05 0.00 8 5 0.05 0.07 0.00 -0.10 0.16 0.00 0.25 0.06 0.00 9 5 -0.12 -0.10 0.00 -0.03 0.21 0.00 0.20 0.13 0.00 10 7 0.02 0.08 0.00 0.10 -0.09 0.00 -0.26 -0.03 0.00 11 7 -0.08 -0.02 0.00 -0.02 -0.19 0.00 -0.16 -0.16 0.00 12 7 0.06 -0.05 0.00 0.13 -0.25 0.00 -0.10 -0.01 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0453 2641.0471 2650.9667 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5152 4.5152 4.5585 IR Inten -- 283.6257 283.5580 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.66 -0.38 0.00 -0.25 0.14 0.00 0.50 -0.29 0.00 2 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 -0.13 0.00 0.00 0.80 0.00 0.00 0.57 0.00 4 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 5 1 0.54 0.32 0.00 0.45 0.26 0.00 -0.50 -0.29 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 5 -0.05 -0.03 0.00 -0.04 -0.02 0.00 0.05 0.03 0.00 8 5 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 9 5 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.2532 3643.0733 3643.0743 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4119 8.4149 8.4149 IR Inten -- 0.0000 39.7006 39.6895 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 -0.50 -0.29 0.00 0.68 0.39 0.00 0.19 0.11 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 0.50 -0.29 0.00 -0.50 0.29 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 11 7 -0.04 0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 12 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55874 342.55874 685.11748 X 0.33192 0.94331 0.00000 Y 0.94331 -0.33192 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26841 5.26841 2.63421 Zero-point vibrational energy 245764.4 (Joules/Mol) 58.73909 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.15 416.16 580.99 755.17 755.17 (Kelvin) 1019.82 1019.87 1052.01 1243.68 1334.58 1334.58 1347.82 1358.98 1358.99 1359.49 1513.49 1554.77 1554.78 1791.63 1890.53 2014.46 2014.49 2146.84 2146.84 3799.87 3799.87 3814.15 5238.94 5241.56 5241.56 Zero-point correction= 0.093607 (Hartree/Particle) Thermal correction to Energy= 0.098821 Thermal correction to Enthalpy= 0.099765 Thermal correction to Gibbs Free Energy= 0.067170 Sum of electronic and zero-point Energies= -242.590981 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584823 Sum of electronic and thermal Free Energies= -242.617417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.456 68.601 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.233 14.494 7.179 Vibration 1 0.686 1.694 1.478 Vibration 2 0.686 1.694 1.478 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 0.127022D-30 -30.896122 -71.140949 Total V=0 0.144504D+13 12.159880 27.999160 Vib (Bot) 0.261642D-42 -42.582293 -98.049353 Vib (Bot) 1 0.661440D+00 -0.179510 -0.413336 Vib (Bot) 2 0.661410D+00 -0.179529 -0.413381 Vib (Bot) 3 0.440150D+00 -0.356400 -0.820641 Vib (Bot) 4 0.306158D+00 -0.514055 -1.183655 Vib (Bot) 5 0.306157D+00 -0.514056 -1.183658 Vib (V=0) 0.297652D+01 0.473709 1.090756 Vib (V=0) 1 0.132916D+01 0.123577 0.284546 Vib (V=0) 2 0.132913D+01 0.123569 0.284528 Vib (V=0) 3 0.116613D+01 0.066748 0.153692 Vib (V=0) 4 0.108629D+01 0.035945 0.082766 Vib (V=0) 5 0.108629D+01 0.035944 0.082765 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228313 9.736050 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000076786 0.000044332 0.000000000 2 1 -0.000026053 0.000015042 0.000000000 3 1 0.000000000 -0.000088665 0.000000000 4 1 0.000026053 0.000015042 0.000000000 5 1 -0.000076786 0.000044332 0.000000000 6 1 0.000000000 -0.000030083 0.000000000 7 5 0.000174685 -0.000100855 0.000000000 8 5 0.000000000 0.000201709 0.000000000 9 5 -0.000174685 -0.000100855 0.000000000 10 7 0.000000000 0.000000288 0.000000000 11 7 -0.000000250 -0.000000144 0.000000000 12 7 0.000000250 -0.000000144 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201709 RMS 0.000064196 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 --- 0.00860 0.00860 0.01374 0.02644 0.03930 Eigenvalues --- 0.03930 0.04349 0.04712 0.04712 0.05459 Eigenvalues --- 0.05459 0.08136 0.08136 0.13846 0.16566 Eigenvalues --- 0.16567 0.17011 0.17467 0.22372 0.32874 Eigenvalues --- 0.32874 0.60005 0.60006 0.71555 0.74198 Eigenvalues --- 0.99788 0.99788 1.15118 1.15118 1.15361 Angle between quadratic step and forces= 19.98 degrees. ClnCor: largest displacement from symmetrization is 6.39D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.20D-15 for atom 5. 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 4.33014 0.00008 0.00000 0.00007 0.00007 4.33022 Y1 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95918 -0.00003 0.00000 -0.00012 -0.00012 3.95907 Y2 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 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 -5.00002 -0.00009 0.00000 -0.00008 -0.00008 -5.00010 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.95918 0.00003 0.00000 0.00012 0.00012 -3.95907 Y4 -2.28583 0.00002 0.00000 0.00007 0.00007 -2.28577 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33014 -0.00008 0.00000 -0.00007 -0.00007 -4.33021 Y5 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.57167 -0.00003 0.00000 -0.00013 -0.00013 4.57154 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37457 0.00017 0.00000 0.00026 0.00026 -2.37431 Y7 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 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 -2.74191 0.00020 0.00000 0.00030 0.00030 -2.74161 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.37457 -0.00017 0.00000 -0.00026 -0.00026 2.37431 Y9 1.37096 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66354 0.00000 0.00000 -0.00006 -0.00006 2.66348 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 0.00000 0.00000 0.00005 0.00005 -2.30664 Y11 -1.33177 0.00000 0.00000 0.00003 0.00003 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30669 0.00000 0.00000 -0.00005 -0.00005 2.30664 Y12 -1.33177 0.00000 0.00000 0.00003 0.00003 -1.33174 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 0.000301 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.082454D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|B3H6N3|OPB16|10- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Title Card Required||0,1|H,2.2914131171,1.3229477971,0.|H,2.0951090415 ,-1.2096119281,0.|H,-0.0000002408,-2.6458957257,0.|H,-2.0951092617,-1. 2096115467,0.|H,-2.2914128763,1.3229482143,0.|H,0.0000002202,2.4192237 606,0.|B,-1.2565671977,0.7254796576,0.|B,-0.0000001321,-1.4509588007,0 .|B,1.2565673298,0.7254794288,0.|N,0.0000001283,1.409484,0.|N,-1.22064 89319,-0.704741746,0.|N,1.2206488036,-0.7047419683,0.||Version=EM64W-G 09RevD.01|State=1-A1'|HF=-242.6845876|RMSD=1.739e-009|RMSF=6.420e-005| ZeroPoint=0.0936067|Thermal=0.0988205|Dipole=0.,0.,0.|DipoleDeriv=-0.3 054242,-0.1008381,0.,-0.1008416,-0.1888912,0.,0.,0.,-0.1248906,0.14093 31,0.0237448,0.,0.0237012,0.1683244,0.,0.,0.,0.2573694,-0.1306828,-0.0 000193,0.,-0.0000211,-0.3636238,0.,0.,0.,-0.1248816,0.1409331,-0.02374 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,0.00436733,0.,0.,-0.04746171,0.,0.,-0.04746209,0.,0.,-0.00397909,0.,0 .,0.00800279,0.,0.,0.07161291,0.00352907,-0.02387327,0.,-0.35593319,0. 17122962,0.,0.00121304,-0.00178253,0.,-0.00308400,0.00376010,0.,0.0002 7269,0.00159677,0.,-0.00467475,0.00329848,0.,-0.00929765,-0.02119673,0 .,-0.23117737,-0.10985926,0.,-0.10287394,0.01133257,0.,0.02219720,0.03 210766,0.,-0.04841814,0.00866212,0.,0.72824858,-0.00044532,-0.01359950 ,0.,0.17122994,-0.15821229,0.,-0.02521028,-0.01128391,0.,0.00421690,-0 .00059948,0.,0.00159723,0.00211638,0.,0.00284168,0.00099127,0.,-0.0211 9750,-0.03377550,0.,-0.06274342,-0.15975832,0.,-0.03578327,-0.28806176 ,0.,0.04943188,-0.02487971,0.,-0.00866210,0.04573563,0.,-0.07527340,0. 64133038,0.,0.,0.01118039,0.,0.,-0.01932503,0.,0.,0.01118157,0.,0.,0.0 0436758,0.,0.,-0.00048845,0.,0.,0.00436758,0.,0.,-0.00397909,0.,0.,-0. 04746171,0.,0.,-0.04746171,0.,0.,0.00800279,0.,0.,0.00800279,0.,0.,0.0 7161291||-0.00007679,-0.00004433,0.,0.00002605,-0.00001504,0.,0.,0.000 08866,0.,-0.00002605,-0.00001504,0.,0.00007679,-0.00004433,0.,0.,0.000 03008,0.,-0.00017469,0.00010085,0.,0.,-0.00020171,0.,0.00017469,0.0001 0085,0.,0.,-0.00000029,0.,0.00000025,0.00000014,0.,-0.00000025,0.00000 014,0.|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 18:12:18 2018.