Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pg1616\2ndyearlab\PG_BOR_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; ------------------ Borazine Frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.21373 0.79497 0.00031 H -2.21342 1.44974 0.00163 B -0.0816 -1.44859 0.0001 H -0.14885 -2.64173 0.00019 B 1.29533 0.65363 0.0001 H 2.36219 1.19204 0.00019 N 1.17886 -0.77213 0.00011 H 2.02353 -1.32538 0.00048 N 0.07924 1.40696 -0.00055 H 0.13615 2.41509 0.00093 N -1.25811 -0.63483 -0.00055 H -2.15952 -1.08982 0.00092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.213726 0.794967 0.000314 2 1 0 -2.213417 1.449741 0.001630 3 5 0 -0.081597 -1.448592 0.000097 4 1 0 -0.148846 -2.641728 0.000193 5 5 0 1.295326 0.653629 0.000096 6 1 0 2.362193 1.192044 0.000194 7 7 0 1.178858 -0.772129 0.000108 8 1 0 2.023529 -1.325381 0.000483 9 7 0 0.079235 1.406962 -0.000546 10 1 0 0.136145 2.415088 0.000925 11 7 0 -1.258109 -0.634828 -0.000545 12 1 0 -2.159517 -1.089822 0.000918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195037 0.000000 3 B 2.513021 3.597915 0.000000 4 H 3.597894 4.582857 1.195030 0.000000 5 B 2.513030 3.597926 2.513016 3.597918 0.000000 6 H 3.597898 4.582861 3.597926 4.582917 1.195030 7 N 2.860113 4.055150 1.430507 2.293076 1.430507 8 H 3.869844 5.064881 2.108729 2.540075 2.108734 9 N 1.430485 2.293052 2.860080 4.055109 1.430520 10 H 2.108778 2.540145 3.869811 5.064840 2.108658 11 N 1.430484 2.293043 1.430522 2.293057 2.860097 12 H 2.108779 2.540135 2.108665 2.539923 3.869827 6 7 8 9 10 6 H 0.000000 7 N 2.293089 0.000000 8 H 2.540103 1.009731 0.000000 9 N 2.293052 2.440821 3.353502 0.000000 10 H 2.539907 3.353446 4.189669 1.009732 0.000000 11 N 4.055126 2.440832 3.353507 2.440778 3.353496 12 H 5.064857 3.353457 4.189673 3.353497 4.189804 11 12 11 N 0.000000 12 H 1.009732 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.215398 -0.792408 0.000314 2 1 0 2.216466 -1.445075 0.001630 3 5 0 0.078545 1.448761 0.000097 4 1 0 0.143280 2.642036 0.000193 5 5 0 -1.293946 -0.656356 0.000096 6 1 0 -2.359677 -1.197018 0.000194 7 7 0 -1.180482 0.769644 0.000108 8 1 0 -2.026317 1.321115 0.000483 9 7 0 -0.076271 -1.407126 -0.000546 10 1 0 -0.131057 -2.415370 0.000925 11 7 0 1.256769 0.637477 -0.000545 12 1 0 2.157216 1.094369 0.000918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2696478 5.2695577 2.6348018 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7633375117 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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. Keep R1 ints in memory in canonical form, NReq=27364940. 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) = -242.684596255 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.44D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.85D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.99D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.89D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 3.57D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 5.20D-14 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 205 with 39 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74677 -6.74676 Alpha occ. eigenvalues -- -6.74675 -0.88859 -0.83515 -0.83515 -0.55135 Alpha occ. eigenvalues -- -0.52459 -0.52457 -0.43398 -0.43397 -0.43202 Alpha occ. eigenvalues -- -0.38646 -0.36135 -0.31997 -0.31995 -0.27592 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08954 0.11825 0.11826 Alpha virt. eigenvalues -- 0.12502 0.16900 0.19642 0.19643 0.24249 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28703 0.34573 0.34576 Alpha virt. eigenvalues -- 0.42107 0.45501 0.45501 0.47908 0.47912 Alpha virt. eigenvalues -- 0.50092 0.55309 0.55311 0.63695 0.67032 Alpha virt. eigenvalues -- 0.76388 0.76394 0.79021 0.79022 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87416 0.88026 0.88501 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02087 1.07232 1.07234 1.09349 Alpha virt. eigenvalues -- 1.11066 1.12908 1.20957 1.20958 1.24717 Alpha virt. eigenvalues -- 1.24719 1.30865 1.30867 1.31035 1.42178 Alpha virt. eigenvalues -- 1.42181 1.49855 1.66294 1.74490 1.74492 Alpha virt. eigenvalues -- 1.80269 1.80270 1.84798 1.84798 1.91407 Alpha virt. eigenvalues -- 1.93287 1.93289 1.98906 2.14887 2.14888 Alpha virt. eigenvalues -- 2.29928 2.32511 2.33076 2.33082 2.34726 Alpha virt. eigenvalues -- 2.34728 2.35656 2.37705 2.37705 2.44111 Alpha virt. eigenvalues -- 2.47268 2.49634 2.49635 2.59838 2.59841 Alpha virt. eigenvalues -- 2.71133 2.71139 2.73533 2.90059 2.90066 Alpha virt. eigenvalues -- 2.90153 3.11316 3.14815 3.14819 3.15234 Alpha virt. eigenvalues -- 3.44237 3.44245 3.56558 3.62933 3.62933 Alpha virt. eigenvalues -- 4.02051 4.16624 4.16624 4.31356 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74677 -6.74676 1 1 B 1S 0.00000 0.00001 0.00001 0.19299 0.11608 2 2S -0.00001 0.00016 0.00019 0.01110 0.00665 3 2PX 0.00004 -0.00038 -0.00005 -0.00072 -0.00039 4 2PY 0.00002 -0.00019 0.00040 0.00051 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00019 -0.00043 -0.00055 -0.00033 -0.00066 7 3PX -0.00010 0.00022 -0.00003 -0.00487 -0.00222 8 3PY 0.00003 0.00019 -0.00026 0.00354 0.00039 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 0.00023 0.00000 -0.00104 -0.00117 11 4YY -0.00002 0.00001 0.00030 -0.00155 -0.00060 12 4ZZ 0.00002 -0.00005 -0.00006 -0.00195 -0.00118 13 4XY -0.00003 0.00015 0.00003 -0.00031 -0.00028 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00001 0.00001 -0.00031 -0.00015 17 2S 0.00002 0.00004 0.00004 0.00369 0.00135 18 3PX 0.00000 0.00002 0.00001 0.00005 0.00006 19 3PY 0.00000 0.00000 -0.00001 -0.00007 0.00006 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00001 0.00000 0.00001 0.41677 0.88107 22 2S 0.00016 0.00004 0.00019 0.02384 0.05021 23 2PX -0.00036 -0.00009 0.00030 -0.00001 -0.00013 24 2PY -0.00020 -0.00004 -0.00027 -0.00126 -0.00168 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00049 0.00004 -0.00053 -0.00302 -0.00985 27 3PX 0.00027 0.00006 -0.00023 0.00018 -0.00033 28 3PY 0.00010 -0.00008 0.00012 -0.00521 0.00073 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00022 0.00002 0.00022 -0.00353 -0.00756 31 4YY 0.00004 0.00000 0.00008 -0.00312 -0.00810 32 4ZZ -0.00005 0.00000 -0.00006 -0.00427 -0.00909 33 4XY 0.00016 0.00004 -0.00016 0.00024 -0.00021 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00001 0.00000 0.00001 -0.00047 -0.00071 37 2S 0.00003 0.00003 0.00004 0.00359 0.00102 38 3PX 0.00001 0.00000 -0.00001 -0.00004 0.00003 39 3PY 0.00002 0.00000 0.00002 0.00003 -0.00014 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00001 0.00000 0.88025 -0.44251 42 2S 0.00014 0.00020 0.00005 0.05023 -0.02516 43 2PX -0.00001 0.00037 0.00006 0.00182 -0.00045 44 2PY 0.00044 -0.00013 0.00002 0.00090 -0.00030 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00042 -0.00059 0.00000 -0.00859 0.00606 47 3PX 0.00005 -0.00021 0.00005 0.00319 0.00390 48 3PY -0.00031 0.00013 0.00003 0.00145 0.00140 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00006 0.00020 0.00002 -0.00759 0.00425 51 4YY 0.00028 0.00012 0.00003 -0.00748 0.00412 52 4ZZ -0.00004 -0.00006 0.00000 -0.00906 0.00459 53 4XY 0.00005 -0.00016 -0.00001 0.00003 0.00051 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00001 0.00001 0.00000 -0.00081 0.00026 57 2S 0.00003 0.00004 0.00003 0.00339 0.00160 58 3PX -0.00001 -0.00002 0.00000 0.00005 -0.00014 59 3PY -0.00001 0.00000 0.00000 0.00004 -0.00002 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.97683 0.16378 0.06488 -0.00017 -0.00005 62 2S 0.03427 0.00579 0.00233 0.00079 0.00030 63 2PX -0.00037 -0.00005 -0.00001 0.00026 0.00025 64 2PY 0.00024 0.00004 0.00001 -0.00028 0.00014 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00437 0.00066 0.00020 -0.00698 -0.00266 67 3PX 0.00004 -0.00006 -0.00010 -0.00325 -0.00302 68 3PY -0.00003 0.00006 0.00005 0.00337 -0.00161 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00833 -0.00142 -0.00062 -0.00010 0.00028 71 4YY -0.00843 -0.00146 -0.00057 0.00025 -0.00019 72 4ZZ -0.00833 -0.00137 -0.00053 0.00059 0.00022 73 4XY -0.00014 0.00000 0.00000 0.00016 0.00020 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00022 0.00005 0.00003 -0.00018 -0.00007 77 2S -0.00042 -0.00013 -0.00010 0.00040 0.00012 78 3PX -0.00008 0.00000 0.00001 0.00015 0.00037 79 3PY 0.00005 0.00000 -0.00001 -0.00032 0.00038 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.16938 0.97365 0.09245 -0.00009 0.00022 82 2S -0.00590 0.03418 0.00330 0.00083 0.00044 83 2PX 0.00001 -0.00002 0.00000 -0.00011 0.00011 84 2PY 0.00009 -0.00044 -0.00003 0.00034 0.00001 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00083 0.00433 0.00033 -0.00731 -0.00378 87 3PX 0.00001 0.00001 -0.00002 0.00132 -0.00131 88 3PY -0.00011 0.00002 -0.00011 -0.00442 -0.00084 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00146 -0.00849 -0.00083 0.00032 0.00035 91 4YY 0.00138 -0.00824 -0.00084 0.00002 0.00041 92 4ZZ 0.00147 -0.00830 -0.00076 0.00058 0.00017 93 4XY 0.00002 0.00002 -0.00002 -0.00019 0.00014 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00003 0.00022 0.00003 -0.00019 -0.00009 97 2S 0.00002 -0.00044 -0.00011 0.00027 -0.00031 98 3PX 0.00001 0.00000 0.00000 -0.00026 0.00021 99 3PY 0.00003 -0.00010 0.00001 0.00025 -0.00014 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.04838 -0.10205 0.98614 0.00007 -0.00024 102 2S -0.00166 -0.00352 0.03462 0.00091 0.00020 103 2PX -0.00003 -0.00005 0.00040 -0.00026 -0.00026 104 2PY -0.00002 -0.00003 0.00020 -0.00008 0.00003 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00028 -0.00055 0.00438 -0.00798 -0.00185 107 3PX 0.00009 0.00010 -0.00001 0.00370 0.00274 108 3PY 0.00002 0.00007 -0.00001 0.00131 -0.00055 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00036 0.00083 -0.00840 0.00036 -0.00015 111 4YY 0.00042 0.00084 -0.00855 0.00039 -0.00024 112 4ZZ 0.00043 0.00090 -0.00840 0.00055 0.00025 113 4XY 0.00000 -0.00004 0.00012 -0.00012 -0.00025 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00001 0.00022 -0.00021 -0.00005 117 2S -0.00003 -0.00003 -0.00045 0.00000 0.00044 118 3PX -0.00001 -0.00003 0.00009 -0.00013 -0.00037 119 3PY -0.00001 -0.00001 0.00004 0.00003 0.00015 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74675 -0.88859 -0.83515 -0.83515 -0.55135 1 1 B 1S 0.96692 -0.06919 0.05179 -0.01447 -0.03782 2 2S 0.05511 0.09788 -0.07780 0.02174 0.06512 3 2PX -0.00156 -0.05555 0.05396 0.06097 -0.09376 4 2PY 0.00102 0.03621 0.00789 0.11444 0.06113 5 2PZ 0.00000 -0.00005 0.00004 -0.00001 -0.00011 6 3S -0.01075 0.01728 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0.52872 37 2S 0.55191 38 3PX 0.00044 39 3PY 0.00511 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54678 43 2PX 0.63659 44 2PY 0.60927 45 2PZ 0.25169 46 3S 0.24547 47 3PX 0.10279 48 3PY 0.05564 49 3PZ 0.16725 50 4XX 0.02546 51 4YY 0.02935 52 4ZZ -0.02133 53 4XY 0.03022 54 4XZ 0.00771 55 4YZ 0.01410 56 6 H 1S 0.52872 57 2S 0.55192 58 3PX 0.00416 59 3PY 0.00139 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77182 63 2PX 0.83087 64 2PY 0.86344 65 2PZ 0.86379 66 3S 0.79853 67 3PX 0.34562 68 3PY 0.33962 69 3PZ 0.68623 70 4XX -0.00562 71 4YY -0.00531 72 4ZZ -0.01870 73 4XY 0.00728 74 4XZ 0.00073 75 4YZ 0.00096 76 8 H 1S 0.52088 77 2S 0.20148 78 3PX 0.01181 79 3PY 0.00847 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77183 83 2PX 0.88727 84 2PY 0.80704 85 2PZ 0.86379 86 3S 0.79850 87 3PX 0.33521 88 3PY 0.35000 89 3PZ 0.68622 90 4XX -0.00298 91 4YY -0.00375 92 4ZZ -0.01870 93 4XY 0.00309 94 4XZ 0.00113 95 4YZ 0.00056 96 10 H 1S 0.52088 97 2S 0.20148 98 3PX 0.00602 99 3PY 0.01426 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77183 103 2PX 0.82332 104 2PY 0.87098 105 2PZ 0.86381 106 3S 0.79853 107 3PX 0.34698 108 3PY 0.33821 109 3PZ 0.68621 110 4XX -0.00522 111 4YY -0.00476 112 4ZZ -0.01870 113 4XY 0.00634 114 4XZ 0.00067 115 4YZ 0.00101 116 12 H 1S 0.52088 117 2S 0.20149 118 3PX 0.01259 119 3PY 0.00769 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477693 0.383130 -0.009052 0.002907 -0.009050 0.002908 2 H 0.383130 0.779553 0.002908 -0.000098 0.002909 -0.000098 3 B -0.009052 0.002908 3.477828 0.383131 -0.009041 0.002906 4 H 0.002907 -0.000098 0.383131 0.779531 0.002907 -0.000098 5 B -0.009050 0.002909 -0.009041 0.002907 3.477787 0.383121 6 H 0.002908 -0.000098 0.002906 -0.000098 0.383121 0.779544 7 N -0.017040 -0.000062 0.460262 -0.037310 0.460236 -0.037306 8 H 0.000833 0.000008 -0.030049 -0.003449 -0.030049 -0.003448 9 N 0.460266 -0.037314 -0.017061 -0.000062 0.460244 -0.037312 10 H -0.030047 -0.003449 0.000834 0.000008 -0.030058 -0.003448 11 N 0.460212 -0.037320 0.460238 -0.037315 -0.017064 -0.000062 12 H -0.030043 -0.003447 -0.030062 -0.003447 0.000834 0.000008 7 8 9 10 11 12 1 B -0.017040 0.000833 0.460266 -0.030047 0.460212 -0.030043 2 H -0.000062 0.000008 -0.037314 -0.003449 -0.037320 -0.003447 3 B 0.460262 -0.030049 -0.017061 0.000834 0.460238 -0.030062 4 H -0.037310 -0.003449 -0.000062 0.000008 -0.037315 -0.003447 5 B 0.460236 -0.030049 0.460244 -0.030058 -0.017064 0.000834 6 H -0.037306 -0.003448 -0.037312 -0.003448 -0.000062 0.000008 7 N 6.334787 0.356196 -0.026682 0.002245 -0.026675 0.002244 8 H 0.356196 0.455317 0.002245 -0.000108 0.002246 -0.000108 9 N -0.026682 0.002245 6.334732 0.356186 -0.026639 0.002244 10 H 0.002245 -0.000108 0.356186 0.455335 0.002245 -0.000108 11 N -0.026675 0.002246 -0.026639 0.002245 6.334817 0.356182 12 H 0.002244 -0.000108 0.002244 -0.000108 0.356182 0.455350 Mulliken charges: 1 1 B 0.307284 2 H -0.086719 3 B 0.307156 4 H -0.086703 5 B 0.307223 6 H -0.086715 7 N -0.470896 8 H 0.250365 9 N -0.470847 10 H 0.250365 11 N -0.470865 12 H 0.250352 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220565 3 B 0.220454 5 B 0.220508 7 N -0.220531 9 N -0.220483 11 N -0.220513 APT charges: 1 1 B 0.838062 2 H -0.206410 3 B 0.837953 4 H -0.206355 5 B 0.837877 6 H -0.206376 7 N -0.820168 8 H 0.188823 9 N -0.820523 10 H 0.188858 11 N -0.820527 12 H 0.188786 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631651 3 B 0.631598 5 B 0.631501 7 N -0.631345 9 N -0.631664 11 N -0.631740 Electronic spatial extent (au): = 476.1804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0048 Tot= 0.0048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2443 YY= -33.2441 ZZ= -36.8203 XY= 0.0004 XZ= 0.0024 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1921 ZZ= -2.3841 XY= 0.0004 XZ= 0.0024 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3257 YYY= -14.1980 ZZZ= 0.0010 XYY= -2.3285 XXY= 14.1993 XXZ= 0.0066 XZZ= 0.0002 YZZ= -0.0003 YYZ= 0.0125 XYZ= 0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8469 YYYY= -303.8420 ZZZZ= -36.6031 XXXY= -0.0006 XXXZ= 0.0063 YYYX= 0.0031 YYYZ= -0.0248 ZZZX= -0.0007 ZZZY= 0.0004 XXYY= -101.2797 XXZZ= -61.7453 YYZZ= -61.7457 XXYZ= 0.0224 YYXZ= -0.0029 ZZXY= -0.0001 N-N= 1.977633375117D+02 E-N=-9.595304815317D+02 KE= 2.403815812023D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315444 21.954808 2 O -14.315439 21.954796 3 O -14.315427 21.954790 4 O -6.746767 10.796208 5 O -6.746759 10.795094 6 O -6.746748 10.795163 7 O -0.888587 1.825049 8 O -0.835153 1.979314 9 O -0.835146 1.979305 10 O -0.551349 1.276435 11 O -0.524586 1.473374 12 O -0.524574 1.473346 13 O -0.433977 1.481338 14 O -0.433974 1.481382 15 O -0.432021 1.596737 16 O -0.386464 0.902866 17 O -0.361349 1.143130 18 O -0.319965 1.188342 19 O -0.319953 1.188377 20 O -0.275924 1.475464 21 O -0.275917 1.475474 22 V 0.024235 1.052993 23 V 0.024243 1.053001 24 V 0.089536 1.039706 25 V 0.118247 1.085492 26 V 0.118258 1.085490 27 V 0.125019 1.392312 28 V 0.168998 1.091879 29 V 0.196416 1.111710 30 V 0.196426 1.111718 31 V 0.242488 0.752657 32 V 0.271806 1.069661 33 V 0.271810 1.069656 34 V 0.287026 1.026940 35 V 0.345732 1.607344 36 V 0.345757 1.607555 37 V 0.421066 1.588848 38 V 0.455008 1.253749 39 V 0.455010 1.253705 40 V 0.479078 1.517023 41 V 0.479119 1.516964 42 V 0.500919 1.391404 43 V 0.553085 2.133279 44 V 0.553105 2.133231 45 V 0.636945 3.008359 46 V 0.670322 2.914176 47 V 0.763882 2.072969 48 V 0.763940 2.072722 49 V 0.790205 2.857721 50 V 0.790219 2.857687 51 V 0.837988 2.553172 52 V 0.837996 2.553358 53 V 0.874157 1.921901 54 V 0.880264 2.876179 55 V 0.885006 2.851852 56 V 0.889066 2.602050 57 V 0.889075 2.602083 58 V 1.020871 2.261295 59 V 1.072321 2.407287 60 V 1.072344 2.407365 61 V 1.093489 2.039250 62 V 1.110662 2.632074 63 V 1.129082 2.033195 64 V 1.209575 2.101166 65 V 1.209576 2.101167 66 V 1.247166 2.312888 67 V 1.247193 2.312980 68 V 1.308654 2.290912 69 V 1.308671 2.291616 70 V 1.310351 2.177657 71 V 1.421778 2.745372 72 V 1.421808 2.745423 73 V 1.498554 2.514643 74 V 1.662938 3.325907 75 V 1.744902 3.159588 76 V 1.744915 3.159546 77 V 1.802689 3.024256 78 V 1.802701 3.024036 79 V 1.847983 2.817967 80 V 1.847985 2.818010 81 V 1.914066 2.886513 82 V 1.932871 3.310666 83 V 1.932895 3.310663 84 V 1.989063 3.270072 85 V 2.148869 3.311435 86 V 2.148877 3.311440 87 V 2.299279 3.604278 88 V 2.325108 3.124377 89 V 2.330765 3.548087 90 V 2.330823 3.547989 91 V 2.347259 3.141217 92 V 2.347277 3.141368 93 V 2.356558 3.796416 94 V 2.377046 3.711572 95 V 2.377051 3.711581 96 V 2.441114 3.419619 97 V 2.472675 3.627645 98 V 2.496335 3.784108 99 V 2.496353 3.784113 100 V 2.598380 3.553954 101 V 2.598408 3.553987 102 V 2.711335 4.140865 103 V 2.711389 4.140880 104 V 2.735330 3.729429 105 V 2.900593 4.502882 106 V 2.900657 4.502534 107 V 2.901526 4.661043 108 V 3.113159 4.564128 109 V 3.148154 4.609085 110 V 3.148187 4.609152 111 V 3.152340 5.006014 112 V 3.442367 5.692080 113 V 3.442451 5.692444 114 V 3.565578 6.697035 115 V 3.629333 7.638049 116 V 3.629335 7.638110 117 V 4.020509 7.868288 118 V 4.166240 9.795723 119 V 4.166243 9.795693 120 V 4.313564 8.870364 Total kinetic energy from orbitals= 2.403815812023D+02 Exact polarizability: 62.441 0.000 62.439 0.004 -0.002 27.640 Approx polarizability: 84.817 0.001 84.816 0.001 -0.001 40.291 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine Frequency Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65176 2 B 1 S Val( 2S) 0.62935 0.07013 3 B 1 S Ryd( 3S) 0.00092 0.77045 4 B 1 S Ryd( 4S) 0.00018 3.13985 5 B 1 px Val( 2p) 0.67630 0.19727 6 B 1 px Ryd( 3p) 0.00373 0.57033 7 B 1 py Val( 2p) 0.56288 0.19404 8 B 1 py Ryd( 3p) 0.00438 0.50074 9 B 1 pz Val( 2p) 0.37020 0.01431 10 B 1 pz Ryd( 3p) 0.00048 0.44323 11 B 1 dxy Ryd( 3d) 0.00145 2.22029 12 B 1 dxz Ryd( 3d) 0.00075 1.52947 13 B 1 dyz Ryd( 3d) 0.00099 1.55841 14 B 1 dx2y2 Ryd( 3d) 0.00182 2.06690 15 B 1 dz2 Ryd( 3d) 0.00050 1.90445 16 H 2 S Val( 1S) 1.07583 0.00996 17 H 2 S Ryd( 2S) 0.00025 0.73752 18 H 2 px Ryd( 2p) 0.00030 2.79501 19 H 2 py Ryd( 2p) 0.00013 2.56759 20 H 2 pz Ryd( 2p) 0.00001 2.22596 21 B 3 S Cor( 1S) 1.99917 -6.65177 22 B 3 S Val( 2S) 0.62936 0.07009 23 B 3 S Ryd( 3S) 0.00092 0.77043 24 B 3 S Ryd( 4S) 0.00018 3.13987 25 B 3 px Val( 2p) 0.47983 0.19165 26 B 3 px Ryd( 3p) 0.00485 0.44973 27 B 3 py Val( 2p) 0.75933 0.19963 28 B 3 py Ryd( 3p) 0.00326 0.62121 29 B 3 pz Val( 2p) 0.37022 0.01429 30 B 3 pz Ryd( 3p) 0.00048 0.44317 31 B 3 dxy Ryd( 3d) 0.00190 2.03251 32 B 3 dxz Ryd( 3d) 0.00117 1.57957 33 B 3 dyz Ryd( 3d) 0.00057 1.50827 34 B 3 dx2y2 Ryd( 3d) 0.00137 2.25464 35 B 3 dz2 Ryd( 3d) 0.00050 1.90440 36 H 4 S Val( 1S) 1.07583 0.00996 37 H 4 S Ryd( 2S) 0.00025 0.73748 38 H 4 px Ryd( 2p) 0.00001 2.40110 39 H 4 py Ryd( 2p) 0.00042 2.96150 40 H 4 pz Ryd( 2p) 0.00001 2.22595 41 B 5 S Cor( 1S) 1.99917 -6.65178 42 B 5 S Val( 2S) 0.62936 0.07010 43 B 5 S Ryd( 3S) 0.00092 0.77051 44 B 5 S Ryd( 4S) 0.00018 3.13980 45 B 5 px Val( 2p) 0.70260 0.19801 46 B 5 px Ryd( 3p) 0.00358 0.58644 47 B 5 py Val( 2p) 0.53655 0.19328 48 B 5 py Ryd( 3p) 0.00453 0.48455 49 B 5 pz Val( 2p) 0.37020 0.01429 50 B 5 pz Ryd( 3p) 0.00048 0.44323 51 B 5 dxy Ryd( 3d) 0.00155 2.17795 52 B 5 dxz Ryd( 3d) 0.00069 1.52274 53 B 5 dyz Ryd( 3d) 0.00105 1.56511 54 B 5 dx2y2 Ryd( 3d) 0.00172 2.10919 55 B 5 dz2 Ryd( 3d) 0.00050 1.90443 56 H 6 S Val( 1S) 1.07583 0.00995 57 H 6 S Ryd( 2S) 0.00025 0.73748 58 H 6 px Ryd( 2p) 0.00033 2.84777 59 H 6 py Ryd( 2p) 0.00009 2.51482 60 H 6 pz Ryd( 2p) 0.00001 2.22595 61 N 7 S Cor( 1S) 1.99943 -14.13057 62 N 7 S Val( 2S) 1.38319 -0.58955 63 N 7 S Ryd( 3S) 0.00034 1.59074 64 N 7 S Ryd( 4S) 0.00002 3.78968 65 N 7 px Val( 2p) 1.52066 -0.24074 66 N 7 px Ryd( 3p) 0.00195 1.24333 67 N 7 py Val( 2p) 1.56729 -0.26429 68 N 7 py Ryd( 3p) 0.00137 1.19235 69 N 7 pz Val( 2p) 1.62700 -0.22313 70 N 7 pz Ryd( 3p) 0.00005 0.82006 71 N 7 dxy Ryd( 3d) 0.00035 2.70086 72 N 7 dxz Ryd( 3d) 0.00006 1.95576 73 N 7 dyz Ryd( 3d) 0.00005 1.97169 74 N 7 dx2y2 Ryd( 3d) 0.00018 2.57267 75 N 7 dz2 Ryd( 3d) 0.00040 2.36155 76 H 8 S Val( 1S) 0.56575 0.16528 77 H 8 S Ryd( 2S) 0.00101 0.62903 78 H 8 px Ryd( 2p) 0.00048 2.91922 79 H 8 py Ryd( 2p) 0.00041 2.68441 80 H 8 pz Ryd( 2p) 0.00039 2.26812 81 N 9 S Cor( 1S) 1.99943 -14.13056 82 N 9 S Val( 2S) 1.38319 -0.58955 83 N 9 S Ryd( 3S) 0.00034 1.59073 84 N 9 S Ryd( 4S) 0.00002 3.78973 85 N 9 px Val( 2p) 1.60142 -0.28153 86 N 9 px Ryd( 3p) 0.00094 1.15503 87 N 9 py Val( 2p) 1.48652 -0.22349 88 N 9 py Ryd( 3p) 0.00237 1.28074 89 N 9 pz Val( 2p) 1.62700 -0.22313 90 N 9 pz Ryd( 3p) 0.00005 0.82009 91 N 9 dxy Ryd( 3d) 0.00015 2.54397 92 N 9 dxz Ryd( 3d) 0.00004 1.98336 93 N 9 dyz Ryd( 3d) 0.00007 1.94411 94 N 9 dx2y2 Ryd( 3d) 0.00039 2.72957 95 N 9 dz2 Ryd( 3d) 0.00040 2.36156 96 H 10 S Val( 1S) 0.56576 0.16528 97 H 10 S Ryd( 2S) 0.00101 0.62905 98 H 10 px Ryd( 2p) 0.00035 2.51251 99 H 10 py Ryd( 2p) 0.00053 3.09113 100 H 10 pz Ryd( 2p) 0.00039 2.26812 101 N 11 S Cor( 1S) 1.99943 -14.13055 102 N 11 S Val( 2S) 1.38319 -0.58954 103 N 11 S Ryd( 3S) 0.00034 1.59065 104 N 11 S Ryd( 4S) 0.00002 3.78977 105 N 11 px Val( 2p) 1.50983 -0.23525 106 N 11 px Ryd( 3p) 0.00208 1.25516 107 N 11 py Val( 2p) 1.57810 -0.26974 108 N 11 py Ryd( 3p) 0.00123 1.18057 109 N 11 pz Val( 2p) 1.62700 -0.22312 110 N 11 pz Ryd( 3p) 0.00005 0.82008 111 N 11 dxy Ryd( 3d) 0.00031 2.66555 112 N 11 dxz Ryd( 3d) 0.00006 1.95206 113 N 11 dyz Ryd( 3d) 0.00005 1.97542 114 N 11 dx2y2 Ryd( 3d) 0.00023 2.60800 115 N 11 dz2 Ryd( 3d) 0.00040 2.36157 116 H 12 S Val( 1S) 0.56576 0.16528 117 H 12 S Ryd( 2S) 0.00101 0.62905 118 H 12 px Ryd( 2p) 0.00050 2.97368 119 H 12 py Ryd( 2p) 0.00039 2.62996 120 H 12 pz Ryd( 2p) 0.00039 2.26813 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74690 1.99917 2.23873 0.01521 4.25310 H 2 -0.07652 0.00000 1.07583 0.00069 1.07652 B 3 0.74689 1.99917 2.23874 0.01521 4.25311 H 4 -0.07652 0.00000 1.07583 0.00069 1.07652 B 5 0.74692 1.99917 2.23870 0.01521 4.25308 H 6 -0.07652 0.00000 1.07583 0.00069 1.07652 N 7 -1.10235 1.99943 6.09814 0.00478 8.10235 H 8 0.43196 0.00000 0.56575 0.00229 0.56804 N 9 -1.10234 1.99943 6.09813 0.00478 8.10234 H 10 0.43196 0.00000 0.56576 0.00229 0.56804 N 11 -1.10233 1.99943 6.09812 0.00478 8.10233 H 12 0.43195 0.00000 0.56576 0.00229 0.56805 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8360% of 42) Natural Rydberg Basis 0.06890 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69801 1.30199 6 12 0 3 3 3 0.03 2(2) 1.90 40.69801 1.30199 6 12 0 3 3 3 0.03 3(1) 1.80 41.27956 0.72044 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28376 ( 97.613% of 30) ================== ============================ Total Lewis 41.27956 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67718 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72044 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6616 -0.0226 -0.4314 0.0147 0.0008 0.0000 -0.0216 0.0000 0.0000 0.0095 -0.0098 ( 54.03%) 0.7350* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0161 0.0105 0.0000 2. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7462 -0.0242 -0.3534 -0.0525 -0.0007 0.0000 0.0328 0.0001 0.0000 0.0311 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7243 -0.0010 0.2990 -0.0159 0.0001 0.0000 0.0052 0.0000 0.0000 0.0050 -0.0085 3. (1.82088) BD ( 2) B 1 - N 9 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0003 0.0000 0.0000 -0.0011 0.0000 0.0006 -0.0001 0.9976 -0.0315 0.0000 -0.0584 -0.0189 0.0001 -0.0001 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0008 0.0000 1.0000 -0.0003 0.0000 0.0007 0.0046 0.0000 0.0001 4. (1.98437) BD ( 1) B 1 - N 11 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0223 -0.0383 -0.8254 -0.0433 0.0006 0.0000 0.0008 0.0000 0.0001 0.0452 0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0186 -0.0141 0.7834 -0.0073 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0072 0.0085 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0428 -0.0015 0.7887 -0.0269 0.0002 0.0000 0.0026 0.0000 0.0000 -0.0235 -0.0098 ( 54.03%) 0.7350* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0010 -0.0192 0.0000 6. (1.98437) BD ( 1) B 3 - N 7 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7259 -0.0567 -0.3934 0.0115 -0.0001 0.0000 0.0395 0.0000 0.0000 0.0219 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6691 -0.0134 0.4078 0.0086 -0.0001 0.0000 0.0063 0.0000 0.0000 0.0035 -0.0085 7. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6791 0.0576 -0.4696 0.0053 -0.0008 0.0000 -0.0433 -0.0001 0.0000 0.0129 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6211 0.0142 0.4778 0.0071 -0.0003 0.0000 -0.0069 0.0000 0.0000 0.0020 -0.0085 8. (1.82089) BD ( 2) B 3 - N 11 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0004 0.0000 0.0000 0.0004 0.0001 -0.0006 0.0000 0.9976 -0.0315 -0.0001 0.0456 -0.0412 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 -0.0004 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0043 -0.0016 0.0000 0.0001 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.7044 0.0240 -0.3573 0.0122 0.0001 0.0000 0.0190 0.0000 0.0000 0.0139 -0.0098 ( 54.03%) 0.7350* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0171 0.0087 0.0000 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0671 0.0334 -0.8229 -0.0472 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0440 0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1032 0.0133 0.7768 -0.0088 0.0001 0.0000 -0.0017 0.0000 0.0000 0.0070 0.0085 11. (1.82087) BD ( 2) B 5 - N 7 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 0.9976 -0.0314 0.0000 0.0129 0.0600 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 0.0036 -0.0029 0.0000 0.0000 12. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7037 -0.0183 0.4319 0.0549 0.0005 0.0000 0.0387 0.0000 0.0000 -0.0233 0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6878 0.0007 -0.3756 0.0159 0.0001 0.0000 0.0061 0.0000 0.0000 -0.0037 0.0085 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.7357 0.0109 -0.4797 -0.0071 -0.0003 0.0000 0.0111 0.0000 0.0000 -0.0049 0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0247 0.0161 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.0476 0.0007 0.8770 0.0130 -0.0009 0.0000 -0.0013 0.0000 0.0001 0.0121 0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0016 -0.0295 0.0001 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.7833 0.0116 0.3974 0.0059 0.0009 0.0000 0.0098 0.0001 0.0000 0.0072 -0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0263 -0.0134 -0.0001 16. (1.99917) CR ( 1) B 1 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 3 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 5 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 7 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 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0338 -0.7489 0.0220 0.4884 0.0000 -0.0006 -0.4046 0.0002 -0.0001 0.1784 -0.0479 23. (0.00272) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0447 0.5444 -0.0686 0.8347 0.0001 0.0000 -0.0054 0.0006 0.0009 -0.0124 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 -0.0001 0.0009 -0.0476 0.0156 0.0004 -0.5532 -0.8315 0.0009 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0054 -0.0249 0.1435 0.0163 -0.0936 -0.0001 0.0011 -0.2918 -0.0003 0.0002 0.1289 0.0306 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 -0.0315 -0.0099 -0.0483 -0.0153 0.0000 0.0000 -0.4028 -0.0005 -0.0008 -0.9133 0.0000 27. (0.00021) RY*( 6) B 1 s( 86.74%)p 0.02( 1.84%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 0.0064 -0.1133 -0.0042 0.0738 -0.0002 -0.0090 0.3089 0.0026 -0.0018 -0.1363 0.0135 28. (0.00012) RY*( 7) B 1 s( 0.01%)p 1.00( 63.31%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0087 0.0001 -0.0013 0.0000 0.0009 0.0025 0.7957 0.0022 -0.4973 0.3457 -0.0010 -0.0008 29. (0.00000) RY*( 8) B 1 s( 26.28%)p 0.57( 15.00%)d 2.24( 58.73%) 30. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0293 -0.0191 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 34. (0.00001) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 -0.0022 -0.0484 -0.0403 -0.8928 -0.0001 -0.0002 0.0478 0.0008 -0.0001 -0.4396 -0.0479 37. (0.00272) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 -0.0817 0.9951 0.0044 -0.0539 -0.0001 -0.0006 -0.0136 0.0012 0.0000 -0.0015 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0011 0.0000 0.0009 -0.0476 0.0163 -0.0005 0.9967 -0.0634 0.0003 -0.0003 39. (0.00072) RY*( 4) B 3 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0054 -0.0016 0.0092 -0.0297 0.1712 0.0000 0.0006 0.0347 0.0000 -0.0001 -0.3171 0.0306 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0001 -0.0576 -0.0184 0.0031 0.0010 0.0000 -0.0007 -0.9923 -0.0005 -0.0001 -0.1079 0.0001 41. (0.00021) RY*( 6) B 3 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0004 -0.0073 0.0077 -0.1349 -0.0001 -0.0053 -0.0364 0.0001 0.0021 0.3357 0.0136 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.67%) 0.0000 0.0000 -0.0001 0.0054 0.0000 0.0005 0.0000 -0.0007 0.0026 0.7958 -0.0006 -0.0512 -0.6034 0.0012 -0.0004 43. (0.00000) RY*( 8) B 3 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 44. (0.00000) RY*( 9) B 3 s( 26.29%)p 0.57( 14.96%)d 2.24( 58.75%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0019 0.0349 -0.0001 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0360 0.7974 0.0183 0.4044 0.0000 -0.0003 0.3568 0.0003 -0.0006 0.2612 -0.0479 51. (0.00272) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 0.0370 -0.4508 -0.0730 0.8888 0.0000 0.0006 0.0081 -0.0002 0.0006 -0.0110 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 0.0001 -0.0003 -0.0476 0.0167 0.0004 -0.4434 0.8949 -0.0002 0.0003 53. (0.00072) RY*( 4) B 5 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0265 -0.1529 0.0134 -0.0775 0.0000 0.0006 0.2575 0.0001 0.0001 0.1883 0.0306 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 -0.0261 -0.0084 0.0514 0.0164 0.0000 -0.0007 -0.5896 -0.0001 0.0004 0.8054 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 -0.0069 0.1205 -0.0035 0.0611 -0.0001 -0.0053 -0.2724 -0.0020 -0.0009 -0.1995 0.0136 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.66%) 0.0000 0.0000 -0.0001 0.0055 0.0000 0.0008 0.0000 -0.0002 0.0025 0.7958 -0.0013 0.5482 0.2570 -0.0004 -0.0004 57. (0.00000) RY*( 8) B 5 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.73%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.78%)d 1.72( 63.22%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 60. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0312 -0.0158 -0.0001 61. (0.00001) RY*( 2) H 6 s( 0.13%)p99.99( 99.87%) 62. (0.00001) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.48%)d 9.42( 6.79%) 0.0000 -0.0249 0.0791 -0.0185 -0.0033 -0.8056 0.0021 0.5252 0.0000 0.0001 0.2385 0.0001 0.0000 -0.1052 -0.0001 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.5435 0.0008 0.8337 0.0000 0.0000 -0.0394 0.0000 0.0000 -0.0895 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1925 -0.0042 -0.0285 0.0028 0.0186 0.0000 -0.0004 -0.3472 0.0004 -0.0003 0.1531 -0.2092 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 72. (0.00001) RY*( 9) N 7 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 73. (0.00001) RY*(10) N 7 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1001 0.0653 0.0001 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 -0.0002 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5462 0.8377 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p65.00( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 -0.0002 -0.0524 -0.0039 -0.9603 0.0000 0.0001 -0.0281 0.0001 0.0001 0.2591 -0.0001 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 0.0000 -0.0009 -0.9937 0.0000 0.0542 0.0000 -0.0003 0.0972 0.0000 -0.0001 0.0104 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1926 -0.0003 -0.0016 -0.0050 -0.0341 0.0000 -0.0005 0.0410 0.0005 0.0005 -0.3772 -0.2092 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 86. (0.00001) RY*( 9) N 9 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 87. (0.00001) RY*(10) N 9 s( 5.35%)p 0.01( 0.04%)d17.69( 94.61%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0063 -0.1193 -0.0001 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0003 0.0011 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.9985 0.0542 0.0002 91. (0.00001) RY*( 4) H 10 s( 1.51%)p65.02( 98.49%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 0.0035 0.8576 0.0018 0.4352 0.0000 0.0001 -0.2103 0.0000 -0.0001 -0.1540 -0.0001 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.4504 0.0008 0.8875 0.0000 -0.0003 0.0578 0.0000 0.0001 -0.0789 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1927 0.0045 0.0305 0.0023 0.0153 0.0000 -0.0005 0.3061 -0.0003 -0.0006 0.2241 -0.2092 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 100. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 101. (0.00001) RY*(10) N 11 s( 5.30%)p 0.01( 0.04%)d17.85( 94.66%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1067 0.0539 -0.0001 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0009 -0.0007 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.4524 0.8918 0.0002 105. (0.00001) RY*( 4) H 12 s( 1.52%)p65.01( 98.48%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7350* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6616 -0.0226 -0.4314 0.0147 0.0008 0.0000 -0.0216 0.0000 0.0000 0.0095 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0161 0.0105 0.0000 107. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7462 -0.0242 -0.3534 -0.0525 -0.0007 0.0000 0.0328 0.0001 0.0000 0.0311 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7243 -0.0010 0.2990 -0.0159 0.0001 0.0000 0.0052 0.0000 0.0000 0.0050 -0.0085 108. (0.17643) BD*( 2) B 1 - N 9 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0003 0.0000 0.0000 -0.0011 0.0000 0.0006 -0.0001 0.9976 -0.0315 0.0000 -0.0584 -0.0189 0.0001 -0.0001 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0000 0.0008 0.0000 1.0000 -0.0003 0.0000 0.0007 0.0046 0.0000 0.0001 109. (0.01540) BD*( 1) B 1 - N 11 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0223 -0.0383 -0.8254 -0.0433 0.0006 0.0000 0.0008 0.0000 0.0001 0.0452 0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0186 -0.0141 0.7834 -0.0073 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0072 0.0085 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7350* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0428 -0.0015 0.7887 -0.0269 0.0002 0.0000 0.0026 0.0000 0.0000 -0.0235 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0010 -0.0192 0.0000 111. (0.01540) BD*( 1) B 3 - N 7 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7259 -0.0567 -0.3934 0.0115 -0.0001 0.0000 0.0395 0.0000 0.0000 0.0219 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6691 -0.0134 0.4078 0.0086 -0.0001 0.0000 0.0063 0.0000 0.0000 0.0035 -0.0085 112. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6791 0.0576 -0.4696 0.0053 -0.0008 0.0000 -0.0433 -0.0001 0.0000 0.0129 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6211 0.0142 0.4778 0.0071 -0.0003 0.0000 -0.0069 0.0000 0.0000 0.0020 -0.0085 113. (0.17645) BD*( 2) B 3 - N 11 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0004 0.0000 0.0000 0.0004 0.0001 -0.0006 0.0000 0.9976 -0.0315 -0.0001 0.0456 -0.0412 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 -0.0004 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0043 -0.0016 0.0000 0.0001 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7350* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.7044 0.0240 -0.3573 0.0122 0.0001 0.0000 0.0190 0.0000 0.0000 0.0139 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0171 0.0087 0.0000 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0671 0.0334 -0.8229 -0.0472 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0440 0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1032 0.0133 0.7768 -0.0088 0.0001 0.0000 -0.0017 0.0000 0.0000 0.0070 0.0085 116. (0.17644) BD*( 2) B 5 - N 7 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 0.9976 -0.0314 0.0000 0.0129 0.0600 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 0.0036 -0.0029 0.0000 0.0000 117. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7037 -0.0183 0.4319 0.0549 0.0005 0.0000 0.0387 0.0000 0.0000 -0.0233 0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6878 0.0007 -0.3756 0.0159 0.0001 0.0000 0.0061 0.0000 0.0000 -0.0037 0.0085 118. (0.01235) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.7357 -0.0109 0.4797 0.0071 0.0003 0.0000 -0.0111 0.0000 0.0000 0.0049 -0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0247 -0.0161 0.0000 119. (0.01235) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.0476 -0.0007 -0.8770 -0.0130 0.0009 0.0000 0.0013 0.0000 -0.0001 -0.0121 -0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0016 0.0295 -0.0001 120. (0.01235) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 -0.7833 -0.0116 -0.3974 -0.0059 -0.0009 0.0000 -0.0098 -0.0001 0.0000 -0.0072 0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0263 0.0134 0.0001 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - N 9 90.0 205.5 90.1 207.8 2.3 90.0 21.4 4.1 3. BD ( 2) B 1 - N 9 90.0 205.5 0.1 154.3 90.0 180.0 0.0 90.1 4. BD ( 1) B 1 - N 11 90.0 88.3 90.0 86.0 2.3 90.0 272.4 4.1 6. BD ( 1) B 3 - N 7 90.0 208.3 90.0 206.0 2.3 90.0 32.4 4.1 7. BD ( 1) B 3 - N 11 90.0 325.5 90.1 327.8 2.3 90.0 141.4 4.1 8. BD ( 2) B 3 - N 11 90.0 325.5 0.0 0.0 90.0 180.0 0.0 90.1 10. BD ( 1) B 5 - N 7 90.0 85.5 90.0 87.8 2.3 90.0 261.4 4.1 11. BD ( 2) B 5 - N 7 90.0 85.5 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 9 90.0 328.3 90.0 326.0 2.3 90.0 152.4 4.1 108. BD*( 2) B 1 - N 9 90.0 205.5 0.1 154.3 90.0 180.0 0.0 90.1 113. BD*( 2) B 3 - N 11 90.0 325.5 0.0 0.0 90.0 180.0 0.0 90.1 116. BD*( 2) B 5 - N 7 90.0 85.5 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) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /112. BD*( 1) B 3 - N 11 3.39 0.91 0.050 1. BD ( 1) B 1 - H 2 /117. BD*( 1) B 5 - N 9 3.39 0.91 0.050 2. BD ( 1) B 1 - N 9 / 51. RY*( 2) B 5 1.29 1.12 0.034 2. BD ( 1) B 1 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 9 /115. BD*( 1) B 5 - N 7 0.64 1.19 0.025 2. BD ( 1) B 1 - N 9 /117. BD*( 1) B 5 - N 9 5.01 1.19 0.069 2. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 2. BD ( 1) B 1 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 3. BD ( 2) B 1 - N 9 / 52. RY*( 3) B 5 0.95 1.85 0.039 3. BD ( 2) B 1 - N 9 / 56. RY*( 7) B 5 1.18 1.08 0.033 3. BD ( 2) B 1 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 3. BD ( 2) B 1 - N 9 /108. BD*( 2) B 1 - N 9 0.72 0.33 0.014 3. BD ( 2) B 1 - N 9 /116. BD*( 2) B 5 - N 7 37.57 0.33 0.100 4. BD ( 1) B 1 - N 11 / 37. RY*( 2) B 3 1.29 1.12 0.034 4. BD ( 1) B 1 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 4. BD ( 1) B 1 - N 11 /111. BD*( 1) B 3 - N 7 0.63 1.19 0.025 4. BD ( 1) B 1 - N 11 /112. BD*( 1) B 3 - N 11 5.01 1.19 0.069 4. BD ( 1) B 1 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 4. BD ( 1) B 1 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /109. BD*( 1) B 1 - N 11 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /115. BD*( 1) B 5 - N 7 3.38 0.91 0.050 6. BD ( 1) B 3 - N 7 / 51. RY*( 2) B 5 1.29 1.12 0.034 6. BD ( 1) B 3 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 6. BD ( 1) B 3 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 6. BD ( 1) B 3 - N 7 /117. BD*( 1) B 5 - N 9 0.64 1.19 0.025 6. BD ( 1) B 3 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 6. BD ( 1) B 3 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 / 23. RY*( 2) B 1 1.29 1.11 0.034 7. BD ( 1) B 3 - N 11 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 7. BD ( 1) B 3 - N 11 /107. BD*( 1) B 1 - N 9 0.64 1.19 0.025 7. BD ( 1) B 3 - N 11 /109. BD*( 1) B 1 - N 11 5.01 1.19 0.069 7. BD ( 1) B 3 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 8. BD ( 2) B 3 - N 11 / 24. RY*( 3) B 1 0.95 1.85 0.039 8. BD ( 2) B 3 - N 11 / 28. RY*( 7) B 1 1.18 1.08 0.033 8. BD ( 2) B 3 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 8. BD ( 2) B 3 - N 11 /108. BD*( 2) B 1 - N 9 37.57 0.33 0.100 8. BD ( 2) B 3 - N 11 /113. BD*( 2) B 3 - N 11 0.72 0.33 0.014 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 9 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /111. BD*( 1) B 3 - N 7 3.38 0.91 0.050 10. BD ( 1) B 5 - N 7 / 37. RY*( 2) B 3 1.29 1.12 0.034 10. BD ( 1) B 5 - N 7 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /111. BD*( 1) B 3 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /112. BD*( 1) B 3 - N 11 0.64 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 11. BD ( 2) B 5 - N 7 / 38. RY*( 3) B 3 0.95 1.85 0.039 11. BD ( 2) B 5 - N 7 / 42. RY*( 7) B 3 1.18 1.08 0.033 11. BD ( 2) B 5 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 11. BD ( 2) B 5 - N 7 /113. BD*( 2) B 3 - N 11 37.58 0.33 0.100 11. BD ( 2) B 5 - N 7 /116. BD*( 2) B 5 - N 7 0.72 0.33 0.014 12. BD ( 1) B 5 - N 9 / 23. RY*( 2) B 1 1.29 1.12 0.034 12. BD ( 1) B 5 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 12. BD ( 1) B 5 - N 9 /107. BD*( 1) B 1 - N 9 5.01 1.19 0.069 12. BD ( 1) B 5 - N 9 /109. BD*( 1) B 1 - N 11 0.64 1.19 0.025 12. BD ( 1) B 5 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 12. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 13. BD ( 1) N 7 - H 8 / 36. RY*( 1) B 3 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 3 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /112. BD*( 1) B 3 - N 11 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /117. BD*( 1) B 5 - N 9 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /117. BD*( 1) B 5 - N 9 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 / 22. RY*( 1) B 1 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /107. BD*( 1) B 1 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /109. BD*( 1) B 1 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 3 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /112. BD*( 1) B 3 - N 11 2.03 7.16 0.108 16. CR ( 1) B 1 /117. BD*( 1) B 5 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 16. CR ( 1) B 1 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 17. CR ( 1) B 3 /109. BD*( 1) B 1 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 17. CR ( 1) B 3 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /111. BD*( 1) B 3 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 19. CR ( 1) N 7 / 37. RY*( 2) B 3 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /111. BD*( 1) B 3 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /107. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /117. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 23. RY*( 2) B 1 1.82 14.56 0.145 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 /109. BD*( 1) B 1 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /112. BD*( 1) B 3 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 9 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 9 / 28. RY*( 7) B 1 1.61 0.75 0.104 113. BD*( 2) B 3 - N 11 / 38. RY*( 3) B 3 0.52 1.51 0.084 113. BD*( 2) B 3 - N 11 / 42. RY*( 7) B 3 1.61 0.75 0.104 116. BD*( 2) B 5 - N 7 / 52. RY*( 3) B 5 0.52 1.51 0.084 116. BD*( 2) B 5 - N 7 / 56. RY*( 7) B 5 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40391 112(v),117(v),78(v),92(v) 2. BD ( 1) B 1 - N 9 1.98437 -0.68883 117(g),120(v),119(g),114(v) 51(v),115(v) 3. BD ( 2) B 1 - N 9 1.82088 -0.27141 116(v),56(v),52(v),89(v) 108(g) 4. BD ( 1) B 1 - N 11 1.98437 -0.68882 112(g),119(v),120(g),110(v) 37(v),111(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40392 115(v),109(v),64(v),92(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68881 115(g),120(v),118(g),114(v) 51(v),117(v) 7. BD ( 1) B 3 - N 11 1.98437 -0.68878 109(g),118(v),120(g),106(v) 23(v),107(v) 8. BD ( 2) B 3 - N 11 1.82089 -0.27140 108(v),28(v),24(v),103(v) 113(g) 9. BD ( 1) B 5 - H 6 1.98670 -0.40392 107(v),111(v),64(v),78(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68881 111(g),119(v),118(g),110(v) 37(v),112(v) 11. BD ( 2) B 5 - N 7 1.82087 -0.27141 113(v),42(v),38(v),75(v) 116(g) 12. BD ( 1) B 5 - N 9 1.98437 -0.68879 107(g),118(v),119(g),106(v) 23(v),109(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61477 112(v),117(v),111(g),115(g) 36(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61476 115(v),109(v),107(g),117(g) 22(v),50(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61476 111(v),107(v),109(g),112(g) 22(v),36(v) 16. CR ( 1) B 1 1.99917 -6.65238 112(v),117(v),119(v),120(v) 17. CR ( 1) B 3 1.99917 -6.65240 109(v),115(v),118(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65241 107(v),111(v),118(v),119(v) 19. CR ( 1) N 7 1.99943 -14.13090 37(v),51(v),111(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13089 23(v),51(v),107(g),117(g) 21. CR ( 1) N 11 1.99943 -14.13088 23(v),37(v),109(g),112(g) 22. RY*( 1) B 1 0.00332 0.91865 23. RY*( 2) B 1 0.00272 0.42622 24. RY*( 3) B 1 0.00202 1.57582 25. RY*( 4) B 1 0.00072 0.92344 26. RY*( 5) B 1 0.00042 2.00917 27. RY*( 6) B 1 0.00021 2.77985 28. RY*( 7) B 1 0.00012 0.80998 29. RY*( 8) B 1 0.00000 2.16598 30. RY*( 9) B 1 0.00000 1.14496 31. RY*( 10) B 1 0.00001 1.89146 32. RY*( 1) H 2 0.00025 0.73517 33. RY*( 2) H 2 0.00001 2.79487 34. RY*( 3) H 2 0.00001 2.56739 35. RY*( 4) H 2 0.00001 2.22596 36. RY*( 1) B 3 0.00332 0.91856 37. RY*( 2) B 3 0.00272 0.42624 38. RY*( 3) B 3 0.00202 1.57577 39. RY*( 4) B 3 0.00072 0.92327 40. RY*( 5) B 3 0.00042 2.00911 41. RY*( 6) B 3 0.00021 2.78018 42. RY*( 7) B 3 0.00012 0.80977 43. RY*( 8) B 3 0.00000 1.14498 44. RY*( 9) B 3 0.00000 2.16826 45. RY*( 10) B 3 0.00001 1.88906 46. RY*( 1) H 4 0.00026 0.73514 47. RY*( 2) H 4 0.00001 2.40110 48. RY*( 3) H 4 0.00001 2.96116 49. RY*( 4) H 4 0.00001 2.22595 50. RY*( 1) B 5 0.00332 0.91854 51. RY*( 2) B 5 0.00272 0.42624 52. RY*( 3) B 5 0.00202 1.57575 53. RY*( 4) B 5 0.00072 0.92332 54. RY*( 5) B 5 0.00042 2.00912 55. RY*( 6) B 5 0.00021 2.78017 56. RY*( 7) B 5 0.00012 0.80964 57. RY*( 8) B 5 0.00000 2.16591 58. RY*( 9) B 5 0.00000 1.14518 59. RY*( 10) B 5 0.00001 1.89148 60. RY*( 1) H 6 0.00026 0.73514 61. RY*( 2) H 6 0.00001 2.84757 62. RY*( 3) H 6 0.00001 2.51467 63. RY*( 4) H 6 0.00001 2.22595 64. RY*( 1) N 7 0.00156 1.47229 65. RY*( 2) N 7 0.00095 1.19047 66. RY*( 3) N 7 0.00010 2.12684 67. RY*( 4) N 7 0.00009 1.25336 68. RY*( 5) N 7 0.00004 1.98343 69. RY*( 6) N 7 0.00003 2.50510 70. RY*( 7) N 7 0.00002 3.44318 71. RY*( 8) N 7 0.00000 1.51063 72. RY*( 9) N 7 0.00001 2.48956 73. RY*( 10) N 7 0.00001 2.22218 74. RY*( 1) H 8 0.00102 0.69909 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51079 77. RY*( 4) H 8 0.00001 3.01252 78. RY*( 1) N 9 0.00156 1.47232 79. RY*( 2) N 9 0.00095 1.19050 80. RY*( 3) N 9 0.00010 2.12694 81. RY*( 4) N 9 0.00009 1.25368 82. RY*( 5) N 9 0.00004 1.98343 83. RY*( 6) N 9 0.00003 2.50510 84. RY*( 7) N 9 0.00002 3.43884 85. RY*( 8) N 9 0.00000 1.51036 86. RY*( 9) N 9 0.00001 2.49551 87. RY*( 10) N 9 0.00001 2.22057 88. RY*( 1) H 10 0.00102 0.69909 89. RY*( 2) H 10 0.00039 2.26812 90. RY*( 3) H 10 0.00035 2.51080 91. RY*( 4) H 10 0.00001 3.01254 92. RY*( 1) N 11 0.00156 1.47225 93. RY*( 2) N 11 0.00095 1.19050 94. RY*( 3) N 11 0.00010 2.12714 95. RY*( 4) N 11 0.00009 1.25292 96. RY*( 5) N 11 0.00004 1.98344 97. RY*( 6) N 11 0.00003 2.50510 98. RY*( 7) N 11 0.00002 3.44138 99. RY*( 8) N 11 0.00000 1.51110 100. RY*( 9) N 11 0.00001 2.49174 101. RY*( 10) N 11 0.00001 2.22159 102. RY*( 1) H 12 0.00102 0.69911 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51080 105. RY*( 4) H 12 0.00001 3.01253 106. BD*( 1) B 1 - H 2 0.00614 0.50958 107. BD*( 1) B 1 - N 9 0.01540 0.50544 108. BD*( 2) B 1 - N 9 0.17643 0.06329 116(v),113(v),28(g),24(g) 109. BD*( 1) B 1 - N 11 0.01540 0.50545 110. BD*( 1) B 3 - H 4 0.00614 0.50960 111. BD*( 1) B 3 - N 7 0.01540 0.50540 112. BD*( 1) B 3 - N 11 0.01540 0.50539 113. BD*( 2) B 3 - N 11 0.17645 0.06326 116(v),108(v),42(g),38(g) 114. BD*( 1) B 5 - H 6 0.00614 0.50959 115. BD*( 1) B 5 - N 7 0.01540 0.50541 116. BD*( 2) B 5 - N 7 0.17644 0.06327 113(v),108(v),56(g),52(g) 117. BD*( 1) B 5 - N 9 0.01540 0.50539 118. BD*( 1) N 7 - H 8 0.01235 0.49138 119. BD*( 1) N 9 - H 10 0.01235 0.49138 120. BD*( 1) N 11 - H 12 0.01235 0.49138 ------------------------------- Total Lewis 41.27956 ( 98.2847%) Valence non-Lewis 0.67718 ( 1.6123%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.0141 -6.1759 -0.0007 -0.0003 -0.0003 8.5858 Low frequencies --- 288.4834 290.2075 404.4058 Diagonal vibrational polarizability: 7.3560661 7.3561859 14.1255790 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 A A A Frequencies -- 288.4833 290.2073 404.4053 Red. masses -- 2.9289 2.9260 1.9272 Frc consts -- 0.1436 0.1452 0.1857 IR Inten -- 0.0000 0.0000 23.6268 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 2 1 0.00 0.00 -0.55 0.00 0.00 -0.43 0.00 0.00 0.53 3 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 4 1 0.00 0.00 -0.09 0.00 0.00 0.69 0.00 0.00 0.53 5 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 6 1 0.00 0.00 0.64 0.00 0.00 -0.26 0.00 0.00 0.53 7 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 8 1 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 0.16 9 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 10 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 11 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 12 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.2719 525.3352 709.4088 Red. masses -- 6.4520 6.4498 1.1572 Frc consts -- 1.0488 1.0487 0.3431 IR Inten -- 0.6262 0.6341 0.0072 Atom AN X Y Z X Y Z X Y Z 1 5 0.10 -0.20 0.00 -0.29 0.11 0.00 0.00 0.00 -0.05 2 1 0.28 0.08 0.00 -0.18 0.28 0.00 0.00 0.00 0.12 3 5 -0.11 0.18 0.00 0.08 0.31 0.00 0.00 0.00 0.00 4 1 0.23 0.16 0.00 -0.10 0.32 0.00 0.00 0.00 -0.01 5 5 0.32 0.17 0.00 0.07 -0.11 0.00 0.00 0.00 0.04 6 1 0.32 0.15 0.00 -0.10 0.23 0.00 0.00 0.00 -0.11 7 7 -0.08 0.23 0.00 0.31 -0.09 0.00 0.00 0.00 0.07 8 1 -0.24 -0.02 0.00 0.20 -0.25 0.00 0.00 0.00 -0.73 9 7 0.15 -0.18 0.00 -0.10 -0.32 0.00 0.00 0.00 -0.01 10 1 -0.17 -0.16 0.00 0.07 -0.32 0.00 0.00 0.00 0.05 11 7 -0.32 -0.17 0.00 -0.09 0.15 0.00 0.00 0.00 -0.06 12 1 -0.32 -0.16 0.00 0.07 -0.17 0.00 0.00 0.00 0.66 7 8 9 A A A Frequencies -- 711.0662 732.2968 864.6929 Red. masses -- 1.1575 1.2619 7.4079 Frc consts -- 0.3448 0.3987 3.2634 IR Inten -- 0.1360 59.6877 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 2 1 0.00 0.00 -0.06 0.00 0.00 0.09 -0.02 0.01 0.00 3 5 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 -0.01 0.00 4 1 0.00 0.00 0.14 0.00 0.00 0.07 0.00 -0.02 0.00 5 5 0.00 0.00 0.03 0.00 0.00 -0.09 0.01 0.00 0.00 6 1 0.00 0.00 -0.07 0.00 0.00 0.08 0.02 0.01 0.00 7 7 0.00 0.00 -0.03 0.00 0.00 0.03 0.34 -0.22 0.00 8 1 0.00 0.00 0.37 0.00 0.00 0.54 0.34 -0.22 0.00 9 7 0.00 0.00 0.08 0.00 0.00 0.02 0.02 0.40 0.00 10 1 0.00 0.00 -0.77 0.00 0.00 0.60 0.02 0.41 0.00 11 7 0.00 0.00 -0.04 0.00 0.00 0.02 -0.36 -0.18 0.00 12 1 0.00 0.00 0.47 0.00 0.00 0.55 -0.37 -0.18 0.00 10 11 12 A A A Frequencies -- 927.6012 927.9614 937.1516 Red. masses -- 1.4790 1.4795 1.4545 Frc consts -- 0.7498 0.7506 0.7526 IR Inten -- 0.0502 0.0137 236.0397 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 0.10 2 1 0.00 0.00 -0.46 0.00 0.00 -0.62 0.00 0.00 -0.50 3 5 0.00 0.00 0.06 0.00 0.00 -0.15 0.00 0.00 0.10 4 1 0.00 0.00 -0.30 0.00 0.00 0.72 0.00 0.00 -0.49 5 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 0.10 6 1 0.00 0.00 0.78 0.00 0.00 -0.09 0.00 0.00 -0.48 7 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.06 8 1 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 0.27 9 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.06 10 1 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 0.28 11 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.06 12 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 944.6337 944.9861 945.1234 Red. masses -- 1.6478 1.9508 3.6881 Frc consts -- 0.8663 1.0264 1.9410 IR Inten -- 0.0085 0.0054 0.0027 Atom AN X Y Z X Y Z X Y Z 1 5 0.12 -0.04 0.00 -0.12 -0.04 0.00 0.22 -0.23 0.00 2 1 0.22 0.11 0.00 -0.42 -0.50 0.00 0.03 -0.57 0.00 3 5 -0.08 -0.10 0.00 -0.08 -0.02 0.00 -0.04 0.34 0.00 4 1 -0.48 -0.08 0.00 -0.49 0.00 0.00 -0.37 0.38 0.00 5 5 -0.02 0.11 0.00 0.22 0.08 0.00 -0.16 -0.10 0.00 6 1 -0.28 0.63 0.00 0.29 -0.03 0.00 -0.15 -0.16 0.00 7 7 0.08 -0.03 0.00 -0.01 -0.05 0.00 0.01 -0.04 0.00 8 1 0.13 0.03 0.00 -0.14 -0.26 0.00 -0.10 -0.19 0.00 9 7 -0.04 -0.06 0.00 -0.03 0.06 0.00 -0.02 0.05 0.00 10 1 -0.22 -0.06 0.00 -0.22 0.08 0.00 -0.18 0.04 0.00 11 7 0.00 0.05 0.00 0.08 0.03 0.00 0.05 0.02 0.00 12 1 -0.12 0.29 0.00 0.11 -0.03 0.00 0.08 0.00 0.00 16 17 18 A A A Frequencies -- 1052.0035 1080.7793 1081.0571 Red. masses -- 1.0306 1.2593 1.2601 Frc consts -- 0.6720 0.8667 0.8677 IR Inten -- 0.0000 0.2068 0.2077 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.01 0.00 -0.03 0.03 0.00 -0.03 -0.01 0.00 2 1 -0.27 -0.41 0.00 0.08 0.21 0.00 -0.27 -0.38 0.00 3 5 -0.01 0.00 0.00 -0.01 0.04 0.00 -0.02 -0.03 0.00 4 1 0.49 -0.03 0.00 -0.29 0.06 0.00 -0.43 -0.01 0.00 5 5 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.05 -0.03 0.00 6 1 -0.22 0.44 0.00 -0.24 0.46 0.00 -0.03 -0.06 0.00 7 7 -0.01 -0.02 0.00 -0.05 -0.02 0.00 0.03 0.08 0.00 8 1 -0.16 -0.25 0.00 -0.17 -0.21 0.00 0.29 0.47 0.00 9 7 0.02 0.00 0.00 0.06 0.03 0.00 0.08 -0.02 0.00 10 1 0.30 -0.02 0.00 0.35 0.01 0.00 0.51 -0.05 0.00 11 7 -0.01 0.02 0.00 0.04 -0.09 0.00 -0.04 -0.01 0.00 12 1 -0.14 0.27 0.00 0.28 -0.55 0.00 -0.05 0.03 0.00 19 20 21 A A A Frequencies -- 1246.0048 1314.3524 1400.2830 Red. masses -- 4.2993 1.4732 1.9476 Frc consts -- 3.9327 1.4995 2.2499 IR Inten -- 0.0001 0.0003 10.8339 Atom AN X Y Z X Y Z X Y Z 1 5 -0.16 -0.24 0.00 0.01 0.01 0.00 0.09 0.01 0.00 2 1 0.15 0.24 0.00 0.13 0.21 0.00 0.02 -0.16 0.00 3 5 0.29 -0.02 0.00 -0.02 0.00 0.00 -0.15 -0.05 0.00 4 1 -0.29 0.02 0.00 -0.24 0.01 0.00 0.32 -0.09 0.00 5 5 -0.13 0.26 0.00 0.01 -0.01 0.00 -0.07 0.18 0.00 6 1 0.13 -0.26 0.00 0.11 -0.22 0.00 0.23 -0.39 0.00 7 7 -0.08 -0.12 0.00 0.06 0.09 0.00 0.08 -0.03 0.00 8 1 -0.21 -0.32 0.00 -0.28 -0.43 0.00 -0.02 -0.18 0.00 9 7 0.15 -0.01 0.00 -0.11 0.01 0.00 -0.05 -0.06 0.00 10 1 0.39 -0.02 0.00 0.51 -0.03 0.00 0.42 -0.09 0.00 11 7 -0.07 0.13 0.00 0.05 -0.10 0.00 -0.01 0.07 0.00 12 1 -0.17 0.34 0.00 -0.23 0.46 0.00 0.29 -0.52 0.00 22 23 24 A A A Frequencies -- 1400.7572 1492.5497 1492.8874 Red. masses -- 1.9492 4.2360 4.2388 Frc consts -- 2.2533 5.5598 5.5660 IR Inten -- 10.7863 493.9227 494.0737 Atom AN X Y Z X Y Z X Y Z 1 5 0.09 0.18 0.00 -0.11 0.14 0.00 0.17 0.20 0.00 2 1 -0.27 -0.36 0.00 -0.19 0.06 0.00 -0.10 -0.23 0.00 3 5 0.14 -0.06 0.00 -0.19 0.13 0.00 0.19 0.12 0.00 4 1 -0.34 -0.05 0.00 0.19 0.12 0.00 -0.16 0.16 0.00 5 5 -0.09 0.01 0.00 -0.16 0.20 0.00 0.11 0.15 0.00 6 1 -0.04 -0.15 0.00 0.05 -0.24 0.00 0.20 0.02 0.00 7 7 0.02 0.07 0.00 0.04 -0.10 0.00 -0.17 -0.22 0.00 8 1 -0.34 -0.48 0.00 0.15 0.06 0.00 0.31 0.51 0.00 9 7 0.05 -0.06 0.00 0.20 -0.07 0.00 -0.20 -0.06 0.00 10 1 -0.44 -0.04 0.00 -0.45 -0.04 0.00 0.41 -0.09 0.00 11 7 -0.08 -0.02 0.00 0.15 -0.23 0.00 -0.04 -0.12 0.00 12 1 -0.01 -0.18 0.00 -0.24 0.53 0.00 -0.16 0.12 0.00 25 26 27 A A A Frequencies -- 2640.2039 2640.4843 2650.2672 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5124 4.5134 4.5561 IR Inten -- 283.5146 283.5836 0.1064 Atom AN X Y Z X Y Z X Y Z 1 5 -0.07 0.04 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 2 1 0.69 -0.45 0.00 0.05 -0.03 0.00 0.47 -0.31 0.00 3 5 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 4 1 -0.03 -0.44 0.00 0.04 0.68 0.00 0.03 0.58 0.00 5 5 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 0.00 6 1 0.31 0.16 0.00 0.65 0.33 0.00 -0.52 -0.26 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 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 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 3641.3958 3643.0725 3643.5273 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4124 8.4149 8.4171 IR Inten -- 0.9779 39.3310 38.9726 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.03 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 8 1 0.38 -0.25 0.00 -0.13 0.08 0.00 0.73 -0.48 0.00 9 7 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.03 0.00 10 1 0.03 0.57 0.00 -0.04 -0.70 0.00 -0.02 -0.42 0.00 11 7 0.04 0.02 0.00 0.05 0.02 0.00 -0.01 -0.01 0.00 12 1 -0.60 -0.31 0.00 -0.62 -0.31 0.00 0.20 0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.47853 342.48438 684.96281 X 0.94259 0.33396 0.00004 Y -0.33396 0.94259 -0.00003 Z -0.00005 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25290 0.25290 0.12645 Rotational constants (GHZ): 5.26965 5.26956 2.63480 Zero-point vibrational energy 245822.1 (Joules/Mol) 58.75290 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.06 417.54 581.85 755.75 755.84 (Kelvin) 1020.68 1023.06 1053.61 1244.10 1334.61 1335.13 1348.35 1359.12 1359.62 1359.82 1513.60 1555.00 1555.40 1792.72 1891.06 2014.69 2015.37 2147.44 2147.93 3798.66 3799.06 3813.14 5239.15 5241.56 5242.22 Zero-point correction= 0.093629 (Hartree/Particle) Thermal correction to Energy= 0.098839 Thermal correction to Enthalpy= 0.099783 Thermal correction to Gibbs Free Energy= 0.065503 Sum of electronic and zero-point Energies= -242.590968 Sum of electronic and thermal Energies= -242.585757 Sum of electronic and thermal Enthalpies= -242.584813 Sum of electronic and thermal Free Energies= -242.619094 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.022 20.440 72.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.888 Vibrational 60.245 14.479 7.168 Vibration 1 0.685 1.695 1.483 Vibration 2 0.686 1.692 1.473 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.742900D-30 -30.129070 -69.374746 Total V=0 0.865072D+13 12.937052 29.788664 Vib (Bot) 0.255126D-42 -42.593245 -98.074571 Vib (Bot) 1 0.663439D+00 -0.178199 -0.410318 Vib (Bot) 2 0.658880D+00 -0.181194 -0.417214 Vib (Bot) 3 0.439311D+00 -0.357228 -0.822547 Vib (Bot) 4 0.305808D+00 -0.514551 -1.184799 Vib (Bot) 5 0.305753D+00 -0.514629 -1.184978 Vib (V=0) 0.297082D+01 0.472877 1.088839 Vib (V=0) 1 0.133075D+01 0.124098 0.285745 Vib (V=0) 2 0.132712D+01 0.122909 0.283009 Vib (V=0) 3 0.116558D+01 0.066541 0.153217 Vib (V=0) 4 0.108610D+01 0.035872 0.082597 Vib (V=0) 5 0.108608D+01 0.035860 0.082571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101465D+06 5.006317 11.527471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000052280 -0.000067510 -0.000040407 2 1 -0.000032457 0.000022555 -0.000006443 3 5 -0.000006746 0.000121512 -0.000061437 4 1 0.000002595 -0.000043904 0.000016433 5 5 -0.000120398 -0.000049500 -0.000061134 6 1 0.000039819 0.000018608 0.000016353 7 7 0.000235327 -0.000135870 0.000017451 8 1 -0.000014919 0.000006595 -0.000003689 9 7 0.000029839 0.000222271 0.000102491 10 1 -0.000017144 -0.000016237 -0.000040787 11 7 -0.000176221 -0.000102262 0.000101357 12 1 0.000008025 0.000023742 -0.000040188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235327 RMS 0.000082609 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 --- 0.00857 0.00865 0.01377 0.02654 0.03931 Eigenvalues --- 0.03933 0.04350 0.04713 0.04729 0.05460 Eigenvalues --- 0.05463 0.08144 0.08147 0.13847 0.16546 Eigenvalues --- 0.16594 0.17017 0.17476 0.22382 0.32871 Eigenvalues --- 0.32893 0.60016 0.60032 0.71543 0.74307 Eigenvalues --- 0.99849 0.99897 1.15150 1.15188 1.15387 Angle between quadratic step and forces= 65.31 degrees. Linear search not attempted -- first point. TrRot= 0.000014 -0.000009 0.000345 0.000001 0.000063 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.29361 0.00005 0.00000 0.00005 0.00006 -2.29355 Y1 1.50227 -0.00007 0.00000 -0.00008 -0.00009 1.50218 Z1 0.00059 -0.00004 0.00000 -0.00008 0.00041 0.00100 X2 -4.18275 -0.00003 0.00000 -0.00009 -0.00008 -4.18283 Y2 2.73961 0.00002 0.00000 0.00007 0.00005 2.73967 Z2 0.00308 -0.00001 0.00000 -0.00236 -0.00175 0.00133 X3 -0.15420 -0.00001 0.00000 0.00005 0.00007 -0.15413 Y3 -2.73744 0.00012 0.00000 0.00022 0.00021 -2.73723 Z3 0.00018 -0.00006 0.00000 -0.00005 0.00031 0.00049 X4 -0.28128 0.00000 0.00000 0.00002 0.00004 -0.28124 Y4 -4.99214 -0.00004 0.00000 0.00001 0.00000 -4.99214 Z4 0.00036 0.00002 0.00000 -0.00033 0.00004 0.00040 X5 2.44781 -0.00012 0.00000 -0.00020 -0.00019 2.44762 Y5 1.23518 -0.00005 0.00000 -0.00013 -0.00014 1.23504 Z5 0.00018 -0.00006 0.00000 -0.00004 0.00015 0.00033 X6 4.46390 0.00004 0.00000 -0.00002 -0.00001 4.46389 Y6 2.25264 0.00002 0.00000 -0.00001 -0.00001 2.25262 Z6 0.00037 0.00002 0.00000 -0.00033 -0.00027 0.00010 X7 2.22772 0.00024 0.00000 0.00058 0.00059 2.22831 Y7 -1.45911 -0.00014 0.00000 -0.00036 -0.00037 -1.45948 Z7 0.00020 0.00002 0.00000 -0.00019 0.00002 0.00022 X8 3.82392 -0.00001 0.00000 0.00048 0.00049 3.82441 Y8 -2.50461 0.00001 0.00000 -0.00038 -0.00038 -2.50499 Z8 0.00091 0.00000 0.00000 -0.00107 -0.00097 -0.00005 X9 0.14973 0.00003 0.00000 -0.00001 0.00000 0.14973 Y9 2.65877 0.00022 0.00000 0.00045 0.00044 2.65921 Z9 -0.00103 0.00010 0.00000 0.00142 0.00175 0.00072 X10 0.25728 -0.00002 0.00000 -0.00020 -0.00019 0.25709 Y10 4.56385 -0.00002 0.00000 0.00039 0.00039 4.56424 Z10 0.00175 -0.00004 0.00000 -0.00127 -0.00094 0.00081 X11 -2.37748 -0.00018 0.00000 -0.00039 -0.00037 -2.37785 Y11 -1.19965 -0.00010 0.00000 -0.00016 -0.00017 -1.19982 Z11 -0.00103 0.00010 0.00000 0.00141 0.00191 0.00088 X12 -4.08090 0.00001 0.00000 -0.00044 -0.00042 -4.08132 Y12 -2.05947 0.00002 0.00000 0.00009 0.00007 -2.05939 Z12 0.00173 -0.00004 0.00000 -0.00126 -0.00066 0.00108 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-4.131469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|6-31G(d,p)|B3H6N3|PG1616|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine Frequency||0,1|B,-1.213726,0.794967,0.000314|H,-2.213417,1.4 49741,0.00163|B,-0.081597,-1.448592,0.000097|H,-0.148846,-2.641728,0.0 00193|B,1.295326,0.653629,0.000096|H,2.362193,1.192044,0.000194|N,1.17 8858,-0.772129,0.000108|H,2.023529,-1.325381,0.000483|N,0.079235,1.406 962,-0.000546|H,0.136145,2.415088,0.000925|N,-1.258109,-0.634828,-0.00 0545|H,-2.159517,-1.089822,0.000918||Version=EM64W-G09RevD.01|State=1- A|HF=-242.6845963|RMSD=3.309e-009|RMSF=8.261e-005|ZeroPoint=0.0936287| Thermal=0.0988391|Dipole=0.000141,-0.0000154,0.0018937|DipoleDeriv=1.0 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 18:19:25 2018.