Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5804. 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=\\icnas4.cc.ic.ac.uk\sm6416\2nd Year Lab\SM6416_BRZN_631G_OPT_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ Borazine Opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.36801 0.33836 0.00011 H 2.34821 0.58079 0.00049 N -0.97703 1.0155 -0.00054 H -1.67699 1.74325 0.00093 N -0.39099 -1.35385 -0.00055 H -0.67103 -2.32397 0.00091 B 0.40254 1.39392 0.00009 H 0.73403 2.54205 0.00018 B 1.00593 -1.04558 0.0001 H 1.8344 -1.90681 0.0002 B -1.40846 -0.34836 0.00032 H -2.56853 -0.63531 0.00163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.368012 0.338355 0.000109 2 1 0 2.348209 0.580785 0.000486 3 7 0 -0.977029 1.015504 -0.000543 4 1 0 -1.676990 1.743249 0.000926 5 7 0 -0.390995 -1.353848 -0.000547 6 1 0 -0.671034 -2.323969 0.000915 7 5 0 0.402536 1.393921 0.000094 8 1 0 0.734033 2.542054 0.000183 9 5 0 1.005925 -1.045576 0.000097 10 1 0 1.834401 -1.906809 0.000199 11 5 0 -1.408461 -0.348361 0.000316 12 1 0 -2.568534 -0.635309 0.001630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009732 0.000000 3 N 2.440851 3.353534 0.000000 4 H 3.353471 4.189696 1.009732 0.000000 5 N 2.440831 3.353512 2.440751 3.353474 0.000000 6 H 3.353458 4.189681 3.353464 4.189775 1.009733 7 B 1.430511 2.108752 1.430525 2.108663 2.860056 8 H 2.293080 2.540106 2.293052 2.539906 4.055087 9 B 1.430515 2.108738 2.860098 3.869829 1.430530 10 H 2.293094 2.540103 4.055127 5.064858 2.293067 11 B 2.860137 3.869869 1.430476 2.108777 1.430469 12 H 4.055172 5.064904 2.293049 2.540155 2.293029 6 7 8 9 10 6 H 0.000000 7 B 3.869788 0.000000 8 H 5.064819 1.195031 0.000000 9 B 2.108668 2.513011 3.597918 0.000000 10 H 2.539927 3.597924 4.582924 1.195029 0.000000 11 B 2.108750 2.513018 3.597885 2.513040 3.597904 12 H 2.540095 3.597921 4.582858 3.597927 4.582855 11 12 11 B 0.000000 12 H 1.195036 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 7 0 1.368026 0.338298 0.000109 2 1 0 2.348233 0.580688 0.000486 3 7 0 -0.976987 1.015545 -0.000543 4 1 0 -1.676918 1.743318 0.000926 5 7 0 -0.391051 -1.353831 -0.000547 6 1 0 -0.671130 -2.323942 0.000915 7 5 0 0.402594 1.393904 0.000094 8 1 0 0.734138 2.542023 0.000183 9 5 0 1.005882 -1.045618 0.000097 10 1 0 1.834322 -1.906885 0.000199 11 5 0 -1.408476 -0.348303 0.000316 12 1 0 -2.568561 -0.635203 0.001630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2697151 5.2694863 2.6348007 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 197.7632956363 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) = -242.684605606 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 3.42D+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 4.17D-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 1.62D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.63D-05. 21 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.24D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.23D-14 3.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 204 with 39 vectors. Isotropic polarizability for W= 0.000000 50.85 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 -- -14.31545 -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 0.02425 0.08953 0.11825 0.11826 Alpha virt. eigenvalues -- 0.12498 0.16894 0.19642 0.19643 0.24249 Alpha virt. eigenvalues -- 0.27180 0.27181 0.28681 0.34577 0.34577 Alpha virt. eigenvalues -- 0.42099 0.45501 0.45502 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50090 0.55309 0.55310 0.63689 0.67032 Alpha virt. eigenvalues -- 0.76395 0.76400 0.79021 0.79021 0.83798 Alpha virt. eigenvalues -- 0.83800 0.87410 0.88024 0.88493 0.88907 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07233 1.07234 1.09349 Alpha virt. eigenvalues -- 1.11062 1.12908 1.20957 1.20958 1.24718 Alpha virt. eigenvalues -- 1.24719 1.30865 1.30867 1.31020 1.42179 Alpha virt. eigenvalues -- 1.42184 1.49854 1.66294 1.74490 1.74493 Alpha virt. eigenvalues -- 1.80271 1.80273 1.84798 1.84799 1.91406 Alpha virt. eigenvalues -- 1.93287 1.93289 1.98896 2.14887 2.14888 Alpha virt. eigenvalues -- 2.29928 2.32511 2.33077 2.33083 2.34726 Alpha virt. eigenvalues -- 2.34727 2.35655 2.37704 2.37705 2.44111 Alpha virt. eigenvalues -- 2.47267 2.49633 2.49636 2.59838 2.59841 Alpha virt. eigenvalues -- 2.71134 2.71139 2.73533 2.90060 2.90065 Alpha virt. eigenvalues -- 2.90151 3.11316 3.14816 3.14818 3.15234 Alpha virt. eigenvalues -- 3.44235 3.44246 3.56555 3.62932 3.62935 Alpha virt. eigenvalues -- 4.02046 4.16622 4.16627 4.31352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31545 -14.31544 -14.31543 -6.74677 -6.74676 1 1 N 1S 0.97986 0.12973 0.09101 -0.00017 -0.00002 2 2S 0.03438 0.00459 0.00325 0.00083 0.00014 3 2PX 0.00044 0.00005 0.00003 -0.00037 -0.00012 4 2PY 0.00011 0.00001 0.00001 -0.00013 0.00024 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00438 0.00051 0.00031 -0.00736 -0.00121 7 3PX -0.00005 0.00007 0.00012 0.00453 0.00149 8 3PY -0.00001 0.00004 0.00001 0.00162 -0.00287 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00829 -0.00113 -0.00084 -0.00012 0.00013 11 4YY -0.00852 -0.00115 -0.00081 0.00029 -0.00009 12 4ZZ -0.00836 -0.00109 -0.00075 0.00062 0.00010 13 4XY 0.00007 -0.00002 0.00001 -0.00007 -0.00032 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 0.00022 0.00004 0.00003 -0.00019 -0.00003 17 2S -0.00043 -0.00011 -0.00011 0.00041 0.00006 18 3PX 0.00010 0.00000 -0.00001 -0.00028 -0.00018 19 3PY 0.00002 0.00000 -0.00001 -0.00016 0.00052 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 N 1S -0.06696 -0.17765 0.97427 0.00003 -0.00025 22 2S -0.00231 -0.00618 0.03421 0.00094 0.00002 23 2PX 0.00003 0.00007 -0.00031 0.00026 0.00021 24 2PY -0.00003 -0.00007 0.00032 -0.00017 -0.00002 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00037 -0.00088 0.00432 -0.00819 -0.00028 27 3PX -0.00008 -0.00007 0.00000 -0.00352 -0.00217 28 3PY 0.00005 0.00010 0.00000 0.00249 -0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00052 0.00150 -0.00838 0.00041 -0.00010 31 4YY 0.00057 0.00147 -0.00837 0.00025 -0.00043 32 4ZZ 0.00059 0.00154 -0.00830 0.00059 0.00014 33 4XY 0.00003 0.00005 -0.00014 0.00014 0.00014 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 0.00000 -0.00003 0.00022 -0.00021 -0.00001 37 2S -0.00002 0.00001 -0.00045 0.00009 0.00042 38 3PX 0.00001 0.00003 -0.00006 0.00020 0.00037 39 3PY -0.00002 -0.00002 0.00007 -0.00001 0.00004 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 N 1S -0.14362 0.96791 0.16663 -0.00005 0.00024 42 2S -0.00499 0.03397 0.00590 0.00090 0.00027 43 2PX 0.00002 -0.00012 -0.00002 0.00020 -0.00013 44 2PY 0.00007 -0.00042 -0.00006 0.00029 -0.00002 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00071 0.00432 0.00066 -0.00788 -0.00230 47 3PX -0.00005 0.00000 -0.00001 -0.00247 0.00139 48 3PY -0.00009 0.00004 -0.00011 -0.00390 -0.00044 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00122 -0.00842 -0.00146 0.00044 0.00021 51 4YY 0.00118 -0.00820 -0.00148 0.00004 0.00049 52 4ZZ 0.00125 -0.00825 -0.00139 0.00060 0.00005 53 4XY -0.00004 0.00007 0.00002 0.00002 -0.00009 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 -0.00002 0.00022 0.00005 -0.00021 -0.00006 57 2S 0.00001 -0.00043 -0.00014 0.00021 -0.00037 58 3PX 0.00000 -0.00003 0.00000 0.00028 -0.00029 59 3PY 0.00003 -0.00009 0.00000 0.00014 -0.00009 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00001 0.00000 0.00001 0.57106 0.79482 62 2S 0.00016 0.00002 0.00019 0.03263 0.04528 63 2PX 0.00029 0.00010 -0.00036 -0.00047 -0.00035 64 2PY -0.00031 -0.00005 -0.00016 -0.00147 -0.00139 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00048 0.00010 -0.00053 -0.00478 -0.00922 67 3PX -0.00023 -0.00010 0.00025 -0.00175 0.00090 68 3PY 0.00018 -0.00006 0.00004 -0.00468 0.00157 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00011 -0.00003 0.00029 -0.00493 -0.00676 71 4YY 0.00014 0.00002 0.00001 -0.00447 -0.00751 72 4ZZ -0.00005 0.00001 -0.00006 -0.00586 -0.00821 73 4XY -0.00019 -0.00004 0.00007 -0.00005 -0.00004 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 0.00001 0.00000 0.00001 -0.00059 -0.00061 77 2S 0.00003 0.00003 0.00004 0.00372 0.00029 78 3PX 0.00000 0.00000 0.00001 0.00004 -0.00008 79 3PY 0.00002 0.00000 0.00002 -0.00001 -0.00013 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.00000 0.00001 0.00001 0.78406 -0.59264 82 2S 0.00014 0.00019 0.00007 0.04476 -0.03373 83 2PX 0.00014 -0.00039 -0.00008 -0.00134 0.00058 84 2PY 0.00041 -0.00002 0.00005 0.00135 -0.00069 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00043 -0.00057 -0.00006 -0.00734 0.00746 87 3PX -0.00014 0.00025 -0.00002 -0.00309 -0.00265 88 3PY -0.00027 0.00005 0.00005 0.00286 0.00203 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00004 0.00027 0.00005 -0.00673 0.00524 91 4YY 0.00027 0.00003 0.00003 -0.00653 0.00567 92 4ZZ -0.00005 -0.00006 -0.00001 -0.00806 0.00613 93 4XY 0.00009 0.00010 0.00002 -0.00007 -0.00043 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 0.00001 0.00001 0.00000 -0.00075 0.00041 97 2S 0.00003 0.00003 0.00004 0.00363 0.00090 98 3PX 0.00000 0.00002 0.00000 -0.00001 0.00013 99 3PY -0.00002 -0.00001 0.00000 0.00004 -0.00007 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00001 0.00001 0.21203 0.05101 102 2S -0.00001 0.00014 0.00020 0.01219 0.00292 103 2PX -0.00003 0.00028 0.00020 0.00091 0.00020 104 2PY 0.00002 -0.00034 0.00034 0.00024 -0.00006 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00018 -0.00039 -0.00058 -0.00046 -0.00028 107 3PX 0.00010 -0.00015 -0.00006 0.00607 0.00115 108 3PY 0.00001 0.00027 -0.00023 0.00165 -0.00067 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00002 0.00013 0.00002 -0.00110 -0.00052 111 4YY -0.00004 0.00009 0.00029 -0.00178 -0.00025 112 4ZZ 0.00002 -0.00004 -0.00006 -0.00215 -0.00052 113 4XY 0.00002 -0.00020 0.00007 0.00013 0.00041 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 0.00001 -0.00033 -0.00007 117 2S 0.00002 0.00003 0.00004 0.00388 0.00062 118 3PX 0.00000 -0.00001 -0.00002 -0.00007 -0.00003 119 3PY 0.00000 0.00000 -0.00001 -0.00003 0.00009 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 N 1S 0.00023 -0.11422 -0.17092 0.00738 -0.01436 2 2S 0.00051 0.23215 0.35064 -0.01514 0.02937 3 2PX -0.00003 -0.01586 0.03330 -0.00587 0.25681 4 2PY -0.00001 -0.00392 0.00905 0.01753 0.06352 5 2PZ 0.00000 0.00001 0.00003 0.00000 0.00009 6 3S -0.00439 0.23336 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116 12 H 1S -0.00121 -0.00022 0.00111 0.00000 0.00000 117 2S -0.00583 0.00021 0.00052 0.00000 0.00000 118 3PX -0.00002 -0.00002 0.00002 0.00000 0.00000 119 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 116 117 118 119 120 116 12 H 1S 0.21117 117 2S 0.14970 0.26855 118 3PX 0.00000 0.00000 0.00037 119 3PY 0.00000 0.00000 0.00000 0.00004 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 N 1S 1.99164 2 2S 0.77183 3 2PX 0.81145 4 2PY 0.88285 5 2PZ 0.86380 6 3S 0.79849 7 3PX 0.34912 8 3PY 0.33606 9 3PZ 0.68620 10 4XX -0.00423 11 4YY -0.00354 12 4ZZ -0.01870 13 4XY 0.00413 14 4XZ 0.00059 15 4YZ 0.00110 16 2 H 1S 0.52088 17 2S 0.20149 18 3PX 0.01380 19 3PY 0.00648 20 3PZ 0.00700 21 3 N 1S 1.99164 22 2S 0.77182 23 2PX 0.84872 24 2PY 0.84559 25 2PZ 0.86380 26 3S 0.79854 27 3PX 0.34235 28 3PY 0.34288 29 3PZ 0.68623 30 4XX -0.00586 31 4YY -0.00589 32 4ZZ -0.01870 33 4XY 0.00810 34 4XZ 0.00086 35 4YZ 0.00083 36 4 H 1S 0.52088 37 2S 0.20148 38 3PX 0.00998 39 3PY 0.01030 40 3PZ 0.00700 41 5 N 1S 1.99164 42 2S 0.77183 43 2PX 0.88129 44 2PY 0.81302 45 2PZ 0.86380 46 3S 0.79850 47 3PX 0.33633 48 3PY 0.34885 49 3PZ 0.68620 50 4XX -0.00373 51 4YY -0.00439 52 4ZZ -0.01870 53 4XY 0.00447 54 4XZ 0.00109 55 4YZ 0.00060 56 6 H 1S 0.52088 57 2S 0.20149 58 3PX 0.00664 59 3PY 0.01364 60 3PZ 0.00700 61 7 B 1S 1.99177 62 2S 0.54679 63 2PX 0.60336 64 2PY 0.64250 65 2PZ 0.25168 66 3S 0.24544 67 3PX 0.04545 68 3PY 0.11299 69 3PZ 0.16727 70 4XX 0.02938 71 4YY 0.02381 72 4ZZ -0.02133 73 4XY 0.03183 74 4XZ 0.01549 75 4YZ 0.00633 76 8 H 1S 0.52872 77 2S 0.55192 78 3PX 0.00078 79 3PY 0.00477 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54677 83 2PX 0.62203 84 2PY 0.62383 85 2PZ 0.25167 86 3S 0.24548 87 3PX 0.07771 88 3PY 0.08081 89 3PZ 0.16732 90 4XX 0.02830 91 4YY 0.02805 92 4ZZ -0.02133 93 4XY 0.02869 94 4XZ 0.01112 95 4YZ 0.01070 96 10 H 1S 0.52872 97 2S 0.55192 98 3PX 0.00268 99 3PY 0.00287 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54680 103 2PX 0.64341 104 2PY 0.60249 105 2PZ 0.25170 106 3S 0.24541 107 3PX 0.11450 108 3PY 0.04389 109 3PZ 0.16725 110 4XX 0.02354 111 4YY 0.02937 112 4ZZ -0.02133 113 4XY 0.03213 114 4XZ 0.00612 115 4YZ 0.01570 116 12 H 1S 0.52872 117 2S 0.55193 118 3PX 0.00486 119 3PY 0.00069 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.334692 0.356191 -0.026674 0.002245 -0.026674 0.002246 2 H 0.356191 0.455348 0.002245 -0.000108 0.002246 -0.000108 3 N -0.026674 0.002245 6.334890 0.356192 -0.026675 0.002245 4 H 0.002245 -0.000108 0.356192 0.455319 0.002245 -0.000108 5 N -0.026674 0.002246 -0.026675 0.002245 6.334709 0.356194 6 H 0.002246 -0.000108 0.002245 -0.000108 0.356194 0.455343 7 B 0.460236 -0.030054 0.460214 -0.030049 -0.017047 0.000833 8 H -0.037310 -0.003448 -0.037319 -0.003449 -0.000062 0.000008 9 B 0.460243 -0.030059 -0.017043 0.000832 0.460239 -0.030060 10 H -0.037308 -0.003450 -0.000062 0.000008 -0.037313 -0.003452 11 B -0.017042 0.000833 0.460217 -0.030043 0.460243 -0.030052 12 H -0.000062 0.000008 -0.037321 -0.003448 -0.037314 -0.003448 7 8 9 10 11 12 1 N 0.460236 -0.037310 0.460243 -0.037308 -0.017042 -0.000062 2 H -0.030054 -0.003448 -0.030059 -0.003450 0.000833 0.000008 3 N 0.460214 -0.037319 -0.017043 -0.000062 0.460217 -0.037321 4 H -0.030049 -0.003449 0.000832 0.000008 -0.030043 -0.003448 5 N -0.017047 -0.000062 0.460239 -0.037313 0.460243 -0.037314 6 H 0.000833 0.000008 -0.030060 -0.003452 -0.030052 -0.003448 7 B 3.477734 0.383119 -0.009002 0.002907 -0.009036 0.002908 8 H 0.383119 0.779561 0.002908 -0.000098 0.002907 -0.000098 9 B -0.009002 0.002908 3.477845 0.383131 -0.009012 0.002909 10 H 0.002907 -0.000098 0.383131 0.779540 0.002908 -0.000098 11 B -0.009036 0.002907 -0.009012 0.002908 3.477693 0.383122 12 H 0.002908 -0.000098 0.002909 -0.000098 0.383122 0.779570 Mulliken charges: 1 1 N -0.470783 2 H 0.250355 3 N -0.470910 4 H 0.250363 5 N -0.470790 6 H 0.250358 7 B 0.307236 8 H -0.086718 9 B 0.307069 10 H -0.086713 11 B 0.307261 12 H -0.086727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.220428 3 N -0.220547 5 N -0.220432 7 B 0.220518 9 B 0.220356 11 B 0.220534 APT charges: 1 1 N -0.820361 2 H 0.188832 3 N -0.820323 4 H 0.188794 5 N -0.820437 6 H 0.188809 7 B 0.837867 8 H -0.206411 9 B 0.838095 10 H -0.206379 11 B 0.837920 12 H -0.206405 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.631529 3 N -0.631529 5 N -0.631628 7 B 0.631456 9 B 0.631716 11 B 0.631515 Electronic spatial extent (au): = 476.1805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= 0.0048 Tot= 0.0048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2446 YY= -33.2436 ZZ= -36.8206 XY= -0.0001 XZ= -0.0028 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1917 YY= 1.1927 ZZ= -2.3843 XY= -0.0001 XZ= -0.0028 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7509 YYY= -9.5652 ZZZ= 0.0010 XYY= -10.7473 XXY= 9.5662 XXZ= 0.0031 XZZ= -0.0002 YZZ= 0.0002 YYZ= 0.0160 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8491 YYYY= -303.8358 ZZZZ= -36.6039 XXXY= 0.0011 XXXZ= 0.0145 YYYX= -0.0023 YYYZ= -0.0159 ZZZX= 0.0008 ZZZY= 0.0003 XXYY= -101.2813 XXZZ= -61.7463 YYZZ= -61.7449 XXYZ= 0.0153 YYXZ= -0.0184 ZZXY= 0.0004 N-N= 1.977632956363D+02 E-N=-9.595303012252D+02 KE= 2.403815413829D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315445 21.954808 2 O -14.315439 21.954801 3 O -14.315433 21.954786 4 O -6.746769 10.796346 5 O -6.746763 10.794953 6 O -6.746751 10.795168 7 O -0.888590 1.825039 8 O -0.835152 1.979311 9 O -0.835149 1.979310 10 O -0.551354 1.276415 11 O -0.524588 1.473383 12 O -0.524574 1.473340 13 O -0.433978 1.481360 14 O -0.433973 1.481374 15 O -0.432022 1.596739 16 O -0.386465 0.902869 17 O -0.361354 1.143087 18 O -0.319967 1.188341 19 O -0.319954 1.188376 20 O -0.275924 1.475484 21 O -0.275918 1.475482 22 V 0.024242 1.053030 23 V 0.024250 1.053024 24 V 0.089529 1.039777 25 V 0.118246 1.085493 26 V 0.118256 1.085479 27 V 0.124979 1.392081 28 V 0.168943 1.091648 29 V 0.196422 1.111693 30 V 0.196427 1.111739 31 V 0.242489 0.752656 32 V 0.271803 1.069650 33 V 0.271815 1.069671 34 V 0.286806 1.026570 35 V 0.345768 1.607605 36 V 0.345775 1.607745 37 V 0.420985 1.589058 38 V 0.455012 1.253695 39 V 0.455016 1.253774 40 V 0.479127 1.516952 41 V 0.479128 1.516950 42 V 0.500905 1.391252 43 V 0.553095 2.133213 44 V 0.553099 2.133240 45 V 0.636888 3.008774 46 V 0.670320 2.914175 47 V 0.763948 2.072765 48 V 0.764002 2.072662 49 V 0.790206 2.857707 50 V 0.790208 2.857700 51 V 0.837985 2.553186 52 V 0.838001 2.553291 53 V 0.874103 1.918696 54 V 0.880244 2.876243 55 V 0.884934 2.855033 56 V 0.889069 2.602089 57 V 0.889077 2.602097 58 V 1.020870 2.261295 59 V 1.072328 2.407321 60 V 1.072340 2.407295 61 V 1.093488 2.039250 62 V 1.110619 2.632233 63 V 1.129078 2.033189 64 V 1.209570 2.101166 65 V 1.209581 2.101168 66 V 1.247184 2.312939 67 V 1.247192 2.312997 68 V 1.308648 2.290783 69 V 1.308674 2.291619 70 V 1.310204 2.177880 71 V 1.421786 2.745299 72 V 1.421837 2.745361 73 V 1.498541 2.514670 74 V 1.662938 3.325906 75 V 1.744903 3.159694 76 V 1.744925 3.159585 77 V 1.802711 3.023990 78 V 1.802734 3.024112 79 V 1.847975 2.818003 80 V 1.847987 2.817972 81 V 1.914058 2.886520 82 V 1.932873 3.310659 83 V 1.932887 3.310671 84 V 1.988963 3.270044 85 V 2.148866 3.311432 86 V 2.148877 3.311442 87 V 2.299278 3.604277 88 V 2.325107 3.124376 89 V 2.330766 3.548090 90 V 2.330826 3.547980 91 V 2.347259 3.141219 92 V 2.347275 3.141364 93 V 2.356549 3.796434 94 V 2.377042 3.711583 95 V 2.377052 3.711567 96 V 2.441112 3.419619 97 V 2.472674 3.627645 98 V 2.496327 3.784110 99 V 2.496356 3.784092 100 V 2.598376 3.553951 101 V 2.598409 3.553989 102 V 2.711337 4.140866 103 V 2.711389 4.140876 104 V 2.735327 3.729429 105 V 2.900597 4.502691 106 V 2.900652 4.502508 107 V 2.901508 4.661207 108 V 3.113157 4.564127 109 V 3.148155 4.609098 110 V 3.148182 4.609129 111 V 3.152336 5.005993 112 V 3.442355 5.692076 113 V 3.442457 5.692424 114 V 3.565555 6.697184 115 V 3.629317 7.638128 116 V 3.629345 7.638040 117 V 4.020459 7.868642 118 V 4.166224 9.795766 119 V 4.166265 9.795672 120 V 4.313521 8.869958 Total kinetic energy from orbitals= 2.403815413829D+02 Exact polarizability: 62.446 0.002 62.446 -0.004 -0.001 27.648 Approx polarizability: 84.816 0.000 84.816 -0.001 0.000 40.293 ******************************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 Opt 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 N 1 S Cor( 1S) 1.99943 -14.13057 2 N 1 S Val( 2S) 1.38319 -0.58956 3 N 1 S Ryd( 3S) 0.00034 1.59086 4 N 1 S Ryd( 4S) 0.00002 3.78947 5 N 1 px Val( 2p) 1.49285 -0.22669 6 N 1 px Ryd( 3p) 0.00229 1.27376 7 N 1 py Val( 2p) 1.59510 -0.27834 8 N 1 py Ryd( 3p) 0.00102 1.16190 9 N 1 pz Val( 2p) 1.62699 -0.22313 10 N 1 pz Ryd( 3p) 0.00005 0.82006 11 N 1 dxy Ryd( 3d) 0.00020 2.58301 12 N 1 dxz Ryd( 3d) 0.00007 1.94627 13 N 1 dyz Ryd( 3d) 0.00005 1.98118 14 N 1 dx2y2 Ryd( 3d) 0.00034 2.69049 15 N 1 dz2 Ryd( 3d) 0.00040 2.36155 16 H 2 S Val( 1S) 0.56576 0.16527 17 H 2 S Ryd( 2S) 0.00101 0.62903 18 H 2 px Ryd( 2p) 0.00052 3.05929 19 H 2 py Ryd( 2p) 0.00036 2.54432 20 H 2 pz Ryd( 2p) 0.00039 2.26811 21 N 3 S Cor( 1S) 1.99943 -14.13055 22 N 3 S Val( 2S) 1.38319 -0.58955 23 N 3 S Ryd( 3S) 0.00034 1.59064 24 N 3 S Ryd( 4S) 0.00002 3.78974 25 N 3 px Val( 2p) 1.54622 -0.25363 26 N 3 px Ryd( 3p) 0.00163 1.21532 27 N 3 py Val( 2p) 1.54173 -0.25138 28 N 3 py Ryd( 3p) 0.00169 1.22033 29 N 3 pz Val( 2p) 1.62701 -0.22313 30 N 3 pz Ryd( 3p) 0.00006 0.82007 31 N 3 dxy Ryd( 3d) 0.00039 2.73151 32 N 3 dxz Ryd( 3d) 0.00006 1.96448 33 N 3 dyz Ryd( 3d) 0.00006 1.96300 34 N 3 dx2y2 Ryd( 3d) 0.00014 2.54204 35 N 3 dz2 Ryd( 3d) 0.00040 2.36156 36 H 4 S Val( 1S) 0.56576 0.16528 37 H 4 S Ryd( 2S) 0.00101 0.62905 38 H 4 px Ryd( 2p) 0.00044 2.79049 39 H 4 py Ryd( 2p) 0.00045 2.81315 40 H 4 pz Ryd( 2p) 0.00039 2.26812 41 N 5 S Cor( 1S) 1.99943 -14.13056 42 N 5 S Val( 2S) 1.38319 -0.58955 43 N 5 S Ryd( 3S) 0.00034 1.59086 44 N 5 S Ryd( 4S) 0.00002 3.78946 45 N 5 px Val( 2p) 1.59286 -0.27720 46 N 5 px Ryd( 3p) 0.00105 1.16436 47 N 5 py Val( 2p) 1.49508 -0.22782 48 N 5 py Ryd( 3p) 0.00227 1.27131 49 N 5 pz Val( 2p) 1.62700 -0.22313 50 N 5 pz Ryd( 3p) 0.00005 0.82007 51 N 5 dxy Ryd( 3d) 0.00021 2.59571 52 N 5 dxz Ryd( 3d) 0.00005 1.98042 53 N 5 dyz Ryd( 3d) 0.00007 1.94705 54 N 5 dx2y2 Ryd( 3d) 0.00032 2.67783 55 N 5 dz2 Ryd( 3d) 0.00040 2.36156 56 H 6 S Val( 1S) 0.56576 0.16527 57 H 6 S Ryd( 2S) 0.00101 0.62905 58 H 6 px Ryd( 2p) 0.00036 2.55560 59 H 6 py Ryd( 2p) 0.00052 3.04804 60 H 6 pz Ryd( 2p) 0.00039 2.26812 61 B 7 S Cor( 1S) 1.99917 -6.65178 62 B 7 S Val( 2S) 0.62936 0.07009 63 B 7 S Ryd( 3S) 0.00092 0.77048 64 B 7 S Ryd( 4S) 0.00018 3.13991 65 B 7 px Val( 2p) 0.50064 0.19224 66 B 7 px Ryd( 3p) 0.00473 0.46252 67 B 7 py Val( 2p) 0.73851 0.19903 68 B 7 py Ryd( 3p) 0.00337 0.60848 69 B 7 pz Val( 2p) 0.37019 0.01429 70 B 7 pz Ryd( 3p) 0.00048 0.44322 71 B 7 dxy Ryd( 3d) 0.00175 2.09448 72 B 7 dxz Ryd( 3d) 0.00113 1.57426 73 B 7 dyz Ryd( 3d) 0.00061 1.51358 74 B 7 dx2y2 Ryd( 3d) 0.00152 2.19265 75 B 7 dz2 Ryd( 3d) 0.00050 1.90442 76 H 8 S Val( 1S) 1.07583 0.00995 77 H 8 S Ryd( 2S) 0.00025 0.73748 78 H 8 px Ryd( 2p) 0.00004 2.44283 79 H 8 py Ryd( 2p) 0.00039 2.91976 80 H 8 pz Ryd( 2p) 0.00001 2.22595 81 B 9 S Cor( 1S) 1.99917 -6.65178 82 B 9 S Val( 2S) 0.62937 0.07008 83 B 9 S Ryd( 3S) 0.00092 0.77031 84 B 9 S Ryd( 4S) 0.00018 3.14006 85 B 9 px Val( 2p) 0.61412 0.19546 86 B 9 px Ryd( 3p) 0.00409 0.53210 87 B 9 py Val( 2p) 0.62504 0.19579 88 B 9 py Ryd( 3p) 0.00402 0.53879 89 B 9 pz Val( 2p) 0.37022 0.01428 90 B 9 pz Ryd( 3p) 0.00048 0.44316 91 B 9 dxy Ryd( 3d) 0.00137 2.25693 92 B 9 dxz Ryd( 3d) 0.00088 1.54530 93 B 9 dyz Ryd( 3d) 0.00086 1.54253 94 B 9 dx2y2 Ryd( 3d) 0.00190 2.03018 95 B 9 dz2 Ryd( 3d) 0.00050 1.90439 96 H 10 S Val( 1S) 1.07582 0.00995 97 H 10 S Ryd( 2S) 0.00025 0.73745 98 H 10 px Ryd( 2p) 0.00020 2.67035 99 H 10 py Ryd( 2p) 0.00022 2.69224 100 H 10 pz Ryd( 2p) 0.00001 2.22594 101 B 11 S Cor( 1S) 1.99917 -6.65176 102 B 11 S Val( 2S) 0.62934 0.07014 103 B 11 S Ryd( 3S) 0.00092 0.77056 104 B 11 S Ryd( 4S) 0.00018 3.13976 105 B 11 px Val( 2p) 0.74396 0.19920 106 B 11 px Ryd( 3p) 0.00334 0.61182 107 B 11 py Val( 2p) 0.49522 0.19212 108 B 11 py Ryd( 3p) 0.00477 0.45918 109 B 11 pz Val( 2p) 0.37020 0.01431 110 B 11 pz Ryd( 3p) 0.00048 0.44321 111 B 11 dxy Ryd( 3d) 0.00179 2.07931 112 B 11 dxz Ryd( 3d) 0.00060 1.51222 113 B 11 dyz Ryd( 3d) 0.00114 1.57567 114 B 11 dx2y2 Ryd( 3d) 0.00148 2.20789 115 B 11 dz2 Ryd( 3d) 0.00050 1.90445 116 H 12 S Val( 1S) 1.07583 0.00996 117 H 12 S Ryd( 2S) 0.00025 0.73750 118 H 12 px Ryd( 2p) 0.00039 2.93067 119 H 12 py Ryd( 2p) 0.00003 2.43194 120 H 12 pz Ryd( 2p) 0.00001 2.22596 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.10234 1.99943 6.09813 0.00478 8.10234 H 2 0.43196 0.00000 0.56576 0.00229 0.56804 N 3 -1.10236 1.99943 6.09815 0.00478 8.10236 H 4 0.43196 0.00000 0.56576 0.00228 0.56804 N 5 -1.10234 1.99943 6.09813 0.00478 8.10234 H 6 0.43196 0.00000 0.56576 0.00229 0.56804 B 7 0.74692 1.99917 2.23870 0.01521 4.25308 H 8 -0.07652 0.00000 1.07583 0.00069 1.07652 B 9 0.74688 1.99917 2.23875 0.01521 4.25312 H 10 -0.07651 0.00000 1.07582 0.00069 1.07651 B 11 0.74691 1.99917 2.23871 0.01521 4.25309 H 12 -0.07652 0.00000 1.07583 0.00069 1.07652 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.38)2p( 4.71) H 2 1S( 0.57) N 3 [core]2S( 1.38)2p( 4.71) H 4 1S( 0.57) N 5 [core]2S( 1.38)2p( 4.71) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 8 1S( 1.08) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 10 1S( 1.08) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 12 1S( 1.08) 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 29.28377 ( 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. (1.98494) BD ( 1) N 1 - H 2 ( 71.92%) 0.8481* N 1 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.8526 0.0127 0.2108 0.0031 0.0003 0.0000 0.0057 0.0000 0.0000 0.0108 -0.0119 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0287 -0.0071 0.0000 2. (1.98437) BD ( 1) N 1 - B 7 ( 76.47%) 0.8745* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.4977 0.0155 0.6053 0.0037 -0.0001 0.0000 -0.0071 0.0000 0.0000 -0.0012 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.5560 0.0573 -0.6103 -0.0078 -0.0001 0.0000 -0.0446 0.0000 0.0000 -0.0074 -0.0206 3. (1.98437) BD ( 1) N 1 - B 9 ( 76.47%) 0.8745* N 1 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1582 -0.0154 0.7675 -0.0039 0.0001 0.0000 -0.0030 0.0000 0.0000 0.0065 0.0085 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.2075 -0.0471 -0.7992 -0.0336 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0410 0.0206 4. (1.82088) BD ( 2) N 1 - B 9 ( 88.21%) 0.9392* N 1 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 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0044 -0.0016 0.0000 0.0000 ( 11.79%) 0.3433* B 9 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 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0076 0.0609 0.0000 0.0000 5. (1.98494) BD ( 1) N 3 - H 4 ( 71.92%) 0.8481* N 3 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.6089 0.0090 -0.6330 -0.0094 -0.0009 0.0000 0.0122 0.0001 -0.0001 0.0005 0.0119 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0205 0.0213 0.0001 6. (1.98437) BD ( 1) N 3 - B 7 ( 76.47%) 0.8745* N 3 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7438 -0.0111 0.2468 0.0114 -0.0003 0.0000 0.0042 0.0000 0.0000 0.0059 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7958 -0.0526 -0.2199 0.0240 -0.0008 0.0000 0.0259 0.0001 0.0000 0.0370 -0.0206 7. (1.82088) BD ( 2) N 3 - B 7 ( 88.21%) 0.9392* N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0004 0.0000 0.0000 0.0008 0.0000 -0.0004 0.0000 1.0000 -0.0003 0.0000 0.0036 -0.0030 0.0000 0.0001 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0004 0.0000 0.0000 -0.0006 -0.0001 -0.0004 0.0000 0.9976 -0.0315 0.0001 -0.0566 -0.0239 0.0000 0.0000 8. (1.98437) BD ( 1) N 3 - B 11 ( 76.47%) 0.8745* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.2754 0.0110 0.7336 -0.0115 -0.0002 0.0000 -0.0046 0.0000 0.0000 0.0055 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.2506 0.0219 -0.7867 -0.0535 0.0006 0.0000 -0.0287 0.0000 0.0001 0.0349 0.0206 9. (1.98494) BD ( 1) N 5 - H 6 ( 71.92%) 0.8481* N 5 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.2437 0.0036 0.8438 0.0125 -0.0009 0.0000 -0.0065 0.0000 0.0001 0.0103 0.0119 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0082 -0.0284 0.0001 10. (1.98437) BD ( 1) N 5 - B 9 ( 76.47%) 0.8745* N 5 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7731 -0.0045 0.1283 -0.0152 -0.0001 0.0000 0.0025 0.0000 0.0000 0.0068 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.8066 -0.0354 -0.1763 -0.0458 -0.0005 0.0000 0.0159 0.0001 0.0000 0.0423 -0.0206 11. (1.98437) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.5856 0.0043 -0.5207 0.0153 -0.0001 0.0000 0.0072 0.0000 0.0000 -0.0007 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.5884 -0.0055 0.5792 0.0576 0.0007 0.0000 0.0450 0.0000 -0.0001 -0.0039 0.0206 12. (1.82088) BD ( 2) N 5 - B 11 ( 88.21%) 0.9392* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0000 0.0000 0.0003 0.0000 0.0008 0.0000 1.0000 -0.0003 0.0000 0.0008 0.0046 0.0000 0.0001 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0003 0.0000 0.0000 0.0012 0.0000 0.0002 -0.0001 0.9976 -0.0315 0.0000 0.0490 -0.0370 0.0001 -0.0001 13. (1.98670) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.2191 -0.0075 0.7588 -0.0259 0.0002 0.0000 0.0126 0.0000 0.0000 -0.0200 -0.0098 ( 54.03%) 0.7350* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0053 -0.0184 0.0000 14. (1.98670) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.5475 -0.0187 -0.5692 0.0194 0.0001 0.0000 -0.0236 0.0000 0.0000 -0.0009 -0.0098 ( 54.03%) 0.7350* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0133 0.0138 0.0000 15. (1.98670) BD ( 1) B 11 - H 12 ( 45.97%) 0.6780* B 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.7667 0.0261 -0.1896 0.0065 0.0008 0.0000 0.0110 0.0000 0.0000 0.0209 -0.0098 ( 54.03%) 0.7350* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0186 0.0046 0.0000 16. (1.99943) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 5 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 19. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00156) RY*( 1) N 1 s( 0.72%)p99.99( 92.48%)d 9.40( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 0.0038 0.9335 0.0009 0.2310 0.0000 0.0001 -0.1214 -0.0001 0.0000 -0.2306 -0.0001 23. (0.00095) RY*( 2) N 1 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.2390 0.0009 0.9661 0.0000 0.0000 0.0865 0.0000 -0.0001 -0.0455 0.0000 24. (0.00010) RY*( 3) N 1 s( 81.10%)p 0.00( 0.12%)d 0.23( 18.78%) 0.0000 -0.0044 0.8797 0.1929 0.0049 0.0330 0.0012 0.0081 0.0000 -0.0004 0.1768 -0.0005 -0.0001 0.3358 -0.2092 25. (0.00009) RY*( 4) N 1 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 26. (0.00004) RY*( 5) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00003) RY*( 6) N 1 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 28. (0.00002) RY*( 7) N 1 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 29. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 30. (0.00001) RY*( 9) N 1 s( 13.25%)p 0.54( 7.22%)d 6.00( 79.53%) 31. (0.00001) RY*(10) N 1 s( 5.34%)p 0.01( 0.04%)d17.73( 94.63%) 32. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1160 0.0287 0.0001 33. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 -0.0001 1.0000 34. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.2401 0.9708 0.0000 35. (0.00001) RY*( 4) H 2 s( 1.51%)p65.02( 98.49%) 36. (0.00156) RY*( 1) N 3 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0789 -0.0184 -0.0027 -0.6668 0.0028 0.6930 0.0000 0.0001 0.2604 0.0000 -0.0001 0.0101 -0.0001 37. (0.00095) RY*( 2) N 3 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0007 0.7172 0.0007 0.6900 0.0000 -0.0003 0.0038 0.0000 0.0001 -0.0977 0.0000 38. (0.00010) RY*( 3) N 3 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.78%) 0.0000 -0.0044 0.8797 0.1927 -0.0035 -0.0237 0.0036 0.0246 0.0000 -0.0005 -0.3791 0.0001 -0.0007 -0.0147 -0.2093 39. (0.00009) RY*( 4) N 3 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 40. (0.00004) RY*( 5) N 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00003) RY*( 6) N 3 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 42. (0.00002) RY*( 7) N 3 s( 99.69%)p 0.00( 0.10%)d 0.00( 0.22%) 43. (0.00000) RY*( 8) N 3 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 44. (0.00001) RY*( 9) N 3 s( 13.34%)p 0.54( 7.24%)d 5.96( 79.43%) 45. (0.00001) RY*(10) N 3 s( 5.23%)p 0.01( 0.03%)d18.12( 94.74%) 46. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0830 0.0860 -0.0001 47. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0006 -0.0009 1.0000 48. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.7207 0.6932 0.0002 49. (0.00001) RY*( 4) H 4 s( 1.52%)p64.99( 98.48%) 50. (0.00156) RY*( 1) N 5 s( 0.72%)p99.99( 92.49%)d 9.42( 6.79%) 0.0000 -0.0249 0.0790 -0.0185 -0.0011 -0.2670 -0.0038 -0.9239 0.0000 0.0001 -0.1389 0.0000 0.0001 0.2205 -0.0001 51. (0.00095) RY*( 2) N 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9561 -0.0003 -0.2763 0.0000 -0.0003 -0.0828 0.0000 -0.0001 -0.0521 0.0000 52. (0.00010) RY*( 3) N 5 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8797 0.1927 -0.0014 -0.0095 -0.0048 -0.0327 0.0000 -0.0005 0.2023 -0.0003 0.0007 -0.3210 -0.2093 53. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 54. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 55. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 56. (0.00002) RY*( 7) N 5 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 57. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 58. (0.00001) RY*( 9) N 5 s( 13.25%)p 0.54( 7.22%)d 6.00( 79.54%) 59. (0.00001) RY*(10) N 5 s( 5.34%)p 0.01( 0.04%)d17.73( 94.63%) 60. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0333 -0.1147 -0.0001 61. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0001 0.0011 1.0000 62. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.9607 -0.2774 0.0002 63. (0.00001) RY*( 4) H 6 s( 1.51%)p65.03( 98.49%) 64. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 -0.0112 -0.2483 -0.0387 -0.8589 -0.0001 -0.0002 0.2358 -0.0008 0.0002 -0.3742 -0.0479 65. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0787 0.9574 0.0227 -0.2767 0.0001 0.0006 -0.0115 0.0011 -0.0004 -0.0073 0.0000 66. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0014 0.0001 0.0004 -0.0476 0.0164 0.0003 -0.9621 0.2681 0.0005 -0.0003 67. (0.00072) RY*( 4) B 7 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0054 -0.0082 0.0476 -0.0286 0.1647 0.0000 0.0006 0.1702 0.0000 -0.0001 -0.2698 0.0306 68. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0001 -0.0554 -0.0177 0.0160 0.0051 0.0000 0.0007 -0.8445 -0.0005 0.0003 -0.5322 0.0000 69. (0.00021) RY*( 6) B 7 s( 86.74%)p 0.02( 1.84%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0021 -0.0375 0.0074 -0.1298 -0.0001 -0.0052 -0.1800 0.0006 0.0020 0.2857 0.0136 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.17%)d 0.58( 36.82%) 0.0000 0.0000 -0.0001 0.0054 0.0000 -0.0007 0.0000 -0.0004 0.0025 0.7948 -0.0003 -0.1504 -0.5879 0.0013 -0.0004 71. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.95%)d 1.71( 63.05%) 72. (0.00000) RY*( 9) B 7 s( 26.29%)p 0.57( 14.97%)d 2.23( 58.74%) 73. (0.00001) RY*(10) B 7 s( 0.18%)p 1.39( 0.25%)d99.99( 99.57%) 74. (0.00026) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0097 0.0336 -0.0001 75. (0.00001) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) 76. (0.00001) RY*( 3) H 8 s( 0.15%)p99.99( 99.85%) 77. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 78. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.09%)d99.99( 19.80%) 0.0000 -0.0053 0.0134 0.0300 -0.0279 -0.6199 0.0291 0.6442 0.0000 -0.0003 -0.4420 -0.0004 -0.0004 -0.0172 -0.0480 79. (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 -0.0590 0.7181 -0.0568 0.6910 0.0000 0.0006 0.0005 0.0004 0.0005 -0.0136 0.0000 80. (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 0.0001 -0.0009 0.0000 0.0000 -0.0476 0.0161 -0.0002 0.7133 0.6991 -0.0004 0.0003 81. (0.00072) RY*( 4) B 9 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0144 0.9310 0.0055 -0.0206 0.1190 0.0214 -0.1236 0.0000 0.0006 -0.3187 -0.0001 0.0001 -0.0123 0.0305 82. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 0.0415 0.0133 0.0400 0.0128 0.0000 -0.0007 -0.0387 0.0002 0.0004 0.9974 0.0000 83. (0.00021) RY*( 6) B 9 s( 86.74%)p 0.02( 1.84%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0053 -0.0937 -0.0056 0.0974 -0.0001 -0.0053 0.3374 0.0016 -0.0015 0.0131 0.0135 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.17%)d 0.58( 36.83%) 0.0000 0.0000 -0.0001 0.0054 0.0000 -0.0008 0.0000 0.0001 0.0025 0.7948 0.0012 -0.4337 0.4244 0.0005 -0.0004 85. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.95%)d 1.71( 63.05%) 86. (0.00000) RY*( 9) B 9 s( 26.28%)p 0.57( 15.01%)d 2.23( 58.72%) 87. (0.00001) RY*(10) B 9 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 88. (0.00026) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0243 -0.0252 -0.0001 89. (0.00001) RY*( 2) H 10 s( 0.08%)p99.99( 99.92%) 90. (0.00001) RY*( 3) H 10 s( 0.08%)p99.99( 99.92%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0134 0.0300 0.0391 0.8679 0.0097 0.2146 0.0000 -0.0006 0.2061 -0.0002 0.0000 0.3913 -0.0479 93. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0197 -0.2392 -0.0795 0.9674 0.0001 0.0000 0.0120 -0.0003 0.0010 -0.0063 0.0000 94. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0001 0.0010 -0.0476 0.0158 -0.0009 0.2488 -0.9673 0.0004 0.0000 95. (0.00072) RY*( 4) B 11 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0053 0.0289 -0.1665 0.0071 -0.0412 -0.0001 0.0011 0.1487 0.0003 0.0001 0.2822 0.0306 96. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0002 -0.0138 -0.0044 0.0560 0.0178 0.0000 0.0000 -0.8832 -0.0002 0.0009 0.4652 0.0000 97. (0.00021) RY*( 6) B 11 s( 86.74%)p 0.02( 1.84%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 -0.0075 0.1312 -0.0019 0.0324 -0.0002 -0.0090 -0.1572 -0.0030 -0.0008 -0.2988 0.0135 98. (0.00012) RY*( 7) B 11 s( 0.01%)p 1.00( 63.18%)d 0.58( 36.82%) 0.0000 0.0000 0.0000 0.0087 -0.0001 0.0015 0.0000 0.0004 0.0025 0.7948 -0.0011 0.5844 0.1632 -0.0022 -0.0008 99. (0.00000) RY*( 8) B 11 s( 26.29%)p 0.57( 14.97%)d 2.23( 58.74%) 100. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.94%)d 1.71( 63.06%) 101. (0.00001) RY*(10) B 11 s( 0.18%)p 1.42( 0.25%)d99.99( 99.57%) 102. (0.00025) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0340 -0.0084 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.15%)p99.99( 99.85%) 104. (0.00001) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01235) BD*( 1) N 1 - H 2 ( 28.08%) 0.5299* N 1 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 -0.8526 -0.0127 -0.2108 -0.0031 -0.0003 0.0000 -0.0057 0.0000 0.0000 -0.0108 0.0119 ( 71.92%) -0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0287 0.0071 0.0000 107. (0.01540) BD*( 1) N 1 - B 7 ( 23.53%) 0.4851* N 1 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.4977 -0.0155 -0.6053 -0.0037 0.0001 0.0000 0.0071 0.0000 0.0000 0.0012 0.0085 ( 76.47%) -0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.5560 -0.0573 0.6103 0.0078 0.0001 0.0000 0.0446 0.0000 0.0000 0.0074 0.0206 108. (0.01540) BD*( 1) N 1 - B 9 ( 23.53%) 0.4851* N 1 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.1582 0.0154 -0.7675 0.0039 -0.0001 0.0000 0.0030 0.0000 0.0000 -0.0065 -0.0085 ( 76.47%) -0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.2075 0.0471 0.7992 0.0336 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0410 -0.0206 109. (0.17644) BD*( 2) N 1 - B 9 ( 11.79%) 0.3433* N 1 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 0.0001 0.0000 -1.0000 0.0003 0.0000 0.0044 0.0016 0.0000 0.0000 ( 88.21%) -0.9392* B 9 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 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0076 -0.0609 0.0000 0.0000 110. (0.01235) BD*( 1) N 3 - H 4 ( 28.08%) 0.5299* N 3 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.6089 -0.0090 0.6330 0.0094 0.0009 0.0000 -0.0122 -0.0001 0.0001 -0.0005 -0.0119 ( 71.92%) -0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0205 -0.0213 -0.0001 111. (0.01540) BD*( 1) N 3 - B 7 ( 23.53%) 0.4851* N 3 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7438 0.0111 -0.2468 -0.0114 0.0003 0.0000 -0.0042 0.0000 0.0000 -0.0059 0.0085 ( 76.47%) -0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7958 0.0526 0.2199 -0.0240 0.0008 0.0000 -0.0259 -0.0001 0.0000 -0.0370 0.0206 112. (0.17644) BD*( 2) N 3 - B 7 ( 11.79%) 0.3433* N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0004 0.0000 0.0000 -0.0008 0.0000 0.0004 0.0000 -1.0000 0.0003 0.0000 -0.0036 0.0030 0.0000 -0.0001 ( 88.21%) -0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0004 0.0000 0.0000 0.0006 0.0001 0.0004 0.0000 -0.9976 0.0315 -0.0001 0.0566 0.0239 0.0000 0.0000 113. (0.01540) BD*( 1) N 3 - B 11 ( 23.53%) 0.4851* N 3 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.2754 -0.0110 -0.7336 0.0115 0.0002 0.0000 0.0046 0.0000 0.0000 -0.0055 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.2506 -0.0219 0.7867 0.0535 -0.0006 0.0000 0.0287 0.0000 -0.0001 -0.0349 -0.0206 114. (0.01235) BD*( 1) N 5 - H 6 ( 28.08%) 0.5299* N 5 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.2437 -0.0036 -0.8438 -0.0125 0.0009 0.0000 0.0065 0.0000 -0.0001 -0.0103 -0.0119 ( 71.92%) -0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0082 0.0284 -0.0001 115. (0.01540) BD*( 1) N 5 - B 9 ( 23.53%) 0.4851* N 5 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7731 0.0045 -0.1283 0.0152 0.0001 0.0000 -0.0025 0.0000 0.0000 -0.0068 0.0085 ( 76.47%) -0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.8066 0.0354 0.1763 0.0458 0.0005 0.0000 -0.0159 -0.0001 0.0000 -0.0423 0.0206 116. (0.01540) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.5856 -0.0043 0.5207 -0.0153 0.0001 0.0000 -0.0072 0.0000 0.0000 0.0007 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.5884 0.0055 -0.5792 -0.0576 -0.0007 0.0000 -0.0450 0.0000 0.0001 0.0039 -0.0206 117. (0.17643) BD*( 2) N 5 - B 11 ( 11.79%) 0.3433* N 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0005 0.0000 0.0000 -0.0003 0.0000 -0.0008 0.0000 -1.0000 0.0003 0.0000 -0.0008 -0.0046 0.0000 -0.0001 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0003 0.0000 0.0000 -0.0012 0.0000 -0.0002 0.0001 -0.9976 0.0315 0.0000 -0.0490 0.0370 -0.0001 0.0001 118. (0.00614) BD*( 1) B 7 - H 8 ( 54.03%) 0.7350* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.2191 -0.0075 0.7588 -0.0259 0.0002 0.0000 0.0126 0.0000 0.0000 -0.0200 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0053 -0.0184 0.0000 119. (0.00614) BD*( 1) B 9 - H 10 ( 54.03%) 0.7350* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.5475 -0.0187 -0.5692 0.0194 0.0001 0.0000 -0.0236 0.0000 0.0000 -0.0009 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0133 0.0138 0.0000 120. (0.00614) BD*( 1) B 11 - H 12 ( 54.03%) 0.7350* B 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.7667 0.0261 -0.1896 0.0065 0.0008 0.0000 0.0110 0.0000 0.0000 0.0209 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0186 0.0046 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 ======================================================================================== 2. BD ( 1) N 1 - B 7 90.0 132.4 90.0 128.4 4.1 90.0 314.8 2.3 3. BD ( 1) N 1 - B 9 90.0 255.3 90.0 259.4 4.1 90.0 73.0 2.3 4. BD ( 2) N 1 - B 9 90.0 255.3 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) N 3 - B 7 90.0 15.3 90.0 19.4 4.1 90.1 193.0 2.3 7. BD ( 2) N 3 - B 7 90.0 15.3 180.0 0.0 90.1 0.0 0.0 90.0 8. BD ( 1) N 3 - B 11 90.0 252.4 90.0 248.4 4.1 90.0 74.8 2.3 10. BD ( 1) N 5 - B 9 90.0 12.4 90.0 8.4 4.1 90.0 194.8 2.3 11. BD ( 1) N 5 - B 11 90.0 135.3 90.0 139.4 4.1 90.1 313.0 2.3 12. BD ( 2) N 5 - B 11 90.0 135.3 180.0 0.0 90.1 0.1 6.3 90.0 109. BD*( 2) N 1 - B 9 90.0 255.3 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) N 3 - B 7 90.0 15.3 180.0 0.0 90.1 0.0 0.0 90.0 117. BD*( 2) N 5 - B 11 90.0 135.3 180.0 0.0 90.1 0.1 6.3 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) N 1 - H 2 / 64. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) N 1 - H 2 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) N 1 - H 2 /107. BD*( 1) N 1 - B 7 1.12 1.12 0.032 1. BD ( 1) N 1 - H 2 /108. BD*( 1) N 1 - B 9 1.12 1.12 0.032 1. BD ( 1) N 1 - H 2 /111. BD*( 1) N 3 - B 7 1.83 1.12 0.040 1. BD ( 1) N 1 - H 2 /115. BD*( 1) N 5 - B 9 1.83 1.12 0.040 2. BD ( 1) N 1 - B 7 / 79. RY*( 2) B 9 1.29 1.12 0.034 2. BD ( 1) N 1 - B 7 /106. BD*( 1) N 1 - H 2 1.65 1.18 0.039 2. BD ( 1) N 1 - B 7 /108. BD*( 1) N 1 - B 9 5.01 1.19 0.069 2. BD ( 1) N 1 - B 7 /110. BD*( 1) N 3 - H 4 1.89 1.18 0.042 2. BD ( 1) N 1 - B 7 /115. BD*( 1) N 5 - B 9 0.64 1.19 0.025 2. BD ( 1) N 1 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 3. BD ( 1) N 1 - B 9 / 65. RY*( 2) B 7 1.29 1.12 0.034 3. BD ( 1) N 1 - B 9 /106. BD*( 1) N 1 - H 2 1.65 1.18 0.039 3. BD ( 1) N 1 - B 9 /107. BD*( 1) N 1 - B 7 5.01 1.19 0.069 3. BD ( 1) N 1 - B 9 /111. BD*( 1) N 3 - B 7 0.64 1.19 0.025 3. BD ( 1) N 1 - B 9 /114. BD*( 1) N 5 - H 6 1.89 1.18 0.042 3. BD ( 1) N 1 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 4. BD ( 2) N 1 - B 9 / 33. RY*( 2) H 2 0.74 2.54 0.040 4. BD ( 2) N 1 - B 9 / 66. RY*( 3) B 7 0.95 1.85 0.039 4. BD ( 2) N 1 - B 9 / 70. RY*( 7) B 7 1.18 1.08 0.033 4. BD ( 2) N 1 - B 9 /109. BD*( 2) N 1 - B 9 0.72 0.33 0.014 4. BD ( 2) N 1 - B 9 /112. BD*( 2) N 3 - B 7 37.57 0.33 0.100 5. BD ( 1) N 3 - H 4 / 64. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) N 3 - H 4 / 92. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) N 3 - H 4 /107. BD*( 1) N 1 - B 7 1.83 1.12 0.040 5. BD ( 1) N 3 - H 4 /111. BD*( 1) N 3 - B 7 1.12 1.12 0.032 5. BD ( 1) N 3 - H 4 /113. BD*( 1) N 3 - B 11 1.12 1.12 0.032 5. BD ( 1) N 3 - H 4 /116. BD*( 1) N 5 - B 11 1.83 1.12 0.040 6. BD ( 1) N 3 - B 7 / 93. RY*( 2) B 11 1.29 1.12 0.034 6. BD ( 1) N 3 - B 7 /106. BD*( 1) N 1 - H 2 1.89 1.18 0.042 6. BD ( 1) N 3 - B 7 /110. BD*( 1) N 3 - H 4 1.65 1.18 0.039 6. BD ( 1) N 3 - B 7 /113. BD*( 1) N 3 - B 11 5.01 1.19 0.069 6. BD ( 1) N 3 - B 7 /116. BD*( 1) N 5 - B 11 0.64 1.19 0.025 6. BD ( 1) N 3 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 7. BD ( 2) N 3 - B 7 / 47. RY*( 2) H 4 0.74 2.54 0.040 7. BD ( 2) N 3 - B 7 / 94. RY*( 3) B 11 0.95 1.85 0.039 7. BD ( 2) N 3 - B 7 / 98. RY*( 7) B 11 1.17 1.08 0.033 7. BD ( 2) N 3 - B 7 /112. BD*( 2) N 3 - B 7 0.72 0.33 0.014 7. BD ( 2) N 3 - B 7 /117. BD*( 2) N 5 - B 11 37.58 0.33 0.100 8. BD ( 1) N 3 - B 11 / 65. RY*( 2) B 7 1.29 1.12 0.034 8. BD ( 1) N 3 - B 11 /107. BD*( 1) N 1 - B 7 0.63 1.19 0.025 8. BD ( 1) N 3 - B 11 /110. BD*( 1) N 3 - H 4 1.65 1.18 0.039 8. BD ( 1) N 3 - B 11 /111. BD*( 1) N 3 - B 7 5.01 1.19 0.069 8. BD ( 1) N 3 - B 11 /114. BD*( 1) N 5 - H 6 1.89 1.18 0.042 8. BD ( 1) N 3 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 9. BD ( 1) N 5 - H 6 / 78. RY*( 1) B 9 0.90 1.53 0.033 9. BD ( 1) N 5 - H 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 9. BD ( 1) N 5 - H 6 /108. BD*( 1) N 1 - B 9 1.83 1.12 0.040 9. BD ( 1) N 5 - H 6 /113. BD*( 1) N 3 - B 11 1.83 1.12 0.040 9. BD ( 1) N 5 - H 6 /115. BD*( 1) N 5 - B 9 1.12 1.12 0.032 9. BD ( 1) N 5 - H 6 /116. BD*( 1) N 5 - B 11 1.12 1.12 0.032 10. BD ( 1) N 5 - B 9 / 93. RY*( 2) B 11 1.29 1.12 0.034 10. BD ( 1) N 5 - B 9 /106. BD*( 1) N 1 - H 2 1.89 1.18 0.042 10. BD ( 1) N 5 - B 9 /113. BD*( 1) N 3 - B 11 0.64 1.19 0.025 10. BD ( 1) N 5 - B 9 /114. BD*( 1) N 5 - H 6 1.65 1.18 0.039 10. BD ( 1) N 5 - B 9 /116. BD*( 1) N 5 - B 11 5.01 1.19 0.069 10. BD ( 1) N 5 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 1) N 5 - B 11 / 79. RY*( 2) B 9 1.29 1.12 0.034 11. BD ( 1) N 5 - B 11 /108. BD*( 1) N 1 - B 9 0.64 1.19 0.025 11. BD ( 1) N 5 - B 11 /110. BD*( 1) N 3 - H 4 1.89 1.18 0.042 11. BD ( 1) N 5 - B 11 /114. BD*( 1) N 5 - H 6 1.65 1.18 0.039 11. BD ( 1) N 5 - B 11 /115. BD*( 1) N 5 - B 9 5.01 1.19 0.069 11. BD ( 1) N 5 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 12. BD ( 2) N 5 - B 11 / 61. RY*( 2) H 6 0.74 2.54 0.040 12. BD ( 2) N 5 - B 11 / 80. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) N 5 - B 11 / 84. RY*( 7) B 9 1.17 1.08 0.033 12. BD ( 2) N 5 - B 11 /109. BD*( 2) N 1 - B 9 37.57 0.33 0.100 12. BD ( 2) N 5 - B 11 /117. BD*( 2) N 5 - B 11 0.72 0.33 0.014 13. BD ( 1) B 7 - H 8 / 22. RY*( 1) N 1 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 36. RY*( 1) N 3 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /108. BD*( 1) N 1 - B 9 3.38 0.91 0.050 13. BD ( 1) B 7 - H 8 /113. BD*( 1) N 3 - B 11 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 / 22. RY*( 1) N 1 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 50. RY*( 1) N 5 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /107. BD*( 1) N 1 - B 7 3.38 0.91 0.050 14. BD ( 1) B 9 - H 10 /116. BD*( 1) N 5 - B 11 3.38 0.91 0.050 15. BD ( 1) B 11 - H 12 / 36. RY*( 1) N 3 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 50. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /111. BD*( 1) N 3 - B 7 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 5 - B 9 3.39 0.91 0.050 16. CR ( 1) N 1 / 65. RY*( 2) B 7 1.82 14.56 0.145 16. CR ( 1) N 1 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 1 /107. BD*( 1) N 1 - B 7 0.75 14.64 0.094 16. CR ( 1) N 1 /108. BD*( 1) N 1 - B 9 0.75 14.64 0.094 17. CR ( 1) N 3 / 65. RY*( 2) B 7 1.82 14.56 0.145 17. CR ( 1) N 3 / 93. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 3 /111. BD*( 1) N 3 - B 7 0.75 14.64 0.094 17. CR ( 1) N 3 /113. BD*( 1) N 3 - B 11 0.75 14.64 0.094 18. CR ( 1) N 5 / 79. RY*( 2) B 9 1.82 14.56 0.145 18. CR ( 1) N 5 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 5 /115. BD*( 1) N 5 - B 9 0.75 14.64 0.094 18. CR ( 1) N 5 /116. BD*( 1) N 5 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /106. BD*( 1) N 1 - H 2 0.95 7.14 0.074 19. CR ( 1) B 7 /108. BD*( 1) N 1 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /110. BD*( 1) N 3 - H 4 0.94 7.14 0.074 19. CR ( 1) B 7 /113. BD*( 1) N 3 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) N 1 - H 2 0.94 7.14 0.074 20. CR ( 1) B 9 /107. BD*( 1) N 1 - B 7 2.03 7.16 0.108 20. CR ( 1) B 9 /114. BD*( 1) N 5 - H 6 0.94 7.14 0.074 20. CR ( 1) B 9 /116. BD*( 1) N 5 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /110. BD*( 1) N 3 - H 4 0.95 7.14 0.074 21. CR ( 1) B 11 /111. BD*( 1) N 3 - B 7 2.03 7.16 0.108 21. CR ( 1) B 11 /114. BD*( 1) N 5 - H 6 0.95 7.14 0.074 21. CR ( 1) B 11 /115. BD*( 1) N 5 - B 9 2.03 7.16 0.108 109. BD*( 2) N 1 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 109. BD*( 2) N 1 - B 9 / 84. RY*( 7) B 9 1.60 0.75 0.104 112. BD*( 2) N 3 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 112. BD*( 2) N 3 - B 7 / 70. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) N 5 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 5 - B 11 / 98. RY*( 7) B 11 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) N 1 - H 2 1.98494 -0.61477 115(v),111(v),107(g),108(g) 64(v),78(v) 2. BD ( 1) N 1 - B 7 1.98437 -0.68880 108(g),110(v),106(g),119(v) 79(v),115(v) 3. BD ( 1) N 1 - B 9 1.98437 -0.68880 107(g),114(v),106(g),118(v) 65(v),111(v) 4. BD ( 2) N 1 - B 9 1.82088 -0.27142 112(v),70(v),66(v),33(v) 109(g) 5. BD ( 1) N 3 - H 4 1.98494 -0.61476 107(v),116(v),113(g),111(g) 64(v),92(v) 6. BD ( 1) N 3 - B 7 1.98437 -0.68878 113(g),106(v),110(g),120(v) 93(v),116(v) 7. BD ( 2) N 3 - B 7 1.82088 -0.27141 117(v),98(v),94(v),47(v) 112(g) 8. BD ( 1) N 3 - B 11 1.98437 -0.68883 111(g),114(v),110(g),118(v) 65(v),107(v) 9. BD ( 1) N 5 - H 6 1.98494 -0.61476 108(v),113(v),116(g),115(g) 92(v),78(v) 10. BD ( 1) N 5 - B 9 1.98437 -0.68878 116(g),106(v),114(g),120(v) 93(v),113(v) 11. BD ( 1) N 5 - B 11 1.98437 -0.68883 115(g),110(v),114(g),119(v) 79(v),108(v) 12. BD ( 2) N 5 - B 11 1.82088 -0.27141 109(v),84(v),80(v),61(v) 117(g) 13. BD ( 1) B 7 - H 8 1.98670 -0.40392 108(v),113(v),22(v),36(v) 14. BD ( 1) B 9 - H 10 1.98670 -0.40392 107(v),116(v),22(v),50(v) 15. BD ( 1) B 11 - H 12 1.98670 -0.40391 115(v),111(v),50(v),36(v) 16. CR ( 1) N 1 1.99943 -14.13090 65(v),79(v),107(g),108(g) 17. CR ( 1) N 3 1.99943 -14.13089 93(v),65(v),113(g),111(g) 18. CR ( 1) N 5 1.99943 -14.13089 93(v),79(v),116(g),115(g) 19. CR ( 1) B 7 1.99917 -6.65241 108(v),113(v),106(v),110(v) 20. CR ( 1) B 9 1.99917 -6.65241 107(v),116(v),106(v),114(v) 21. CR ( 1) B 11 1.99917 -6.65238 115(v),111(v),110(v),114(v) 22. RY*( 1) N 1 0.00156 1.47225 23. RY*( 2) N 1 0.00095 1.19046 24. RY*( 3) N 1 0.00010 2.12785 25. RY*( 4) N 1 0.00009 1.25297 26. RY*( 5) N 1 0.00004 1.98342 27. RY*( 6) N 1 0.00003 2.50509 28. RY*( 7) N 1 0.00002 3.43846 29. RY*( 8) N 1 0.00000 1.51102 30. RY*( 9) N 1 0.00001 2.49456 31. RY*( 10) N 1 0.00001 2.22080 32. RY*( 1) H 2 0.00102 0.69907 33. RY*( 2) H 2 0.00039 2.26811 34. RY*( 3) H 2 0.00035 2.51078 35. RY*( 4) H 2 0.00001 3.01254 36. RY*( 1) N 3 0.00156 1.47215 37. RY*( 2) N 3 0.00095 1.19050 38. RY*( 3) N 3 0.00010 2.12727 39. RY*( 4) N 3 0.00009 1.25269 40. RY*( 5) N 3 0.00004 1.98344 41. RY*( 6) N 3 0.00003 2.50511 42. RY*( 7) N 3 0.00002 3.44625 43. RY*( 8) N 3 0.00000 1.51132 44. RY*( 9) N 3 0.00001 2.48492 45. RY*( 10) N 3 0.00001 2.22337 46. RY*( 1) H 4 0.00102 0.69912 47. RY*( 2) H 4 0.00039 2.26812 48. RY*( 3) H 4 0.00035 2.51080 49. RY*( 4) H 4 0.00001 3.01252 50. RY*( 1) N 5 0.00156 1.47216 51. RY*( 2) N 5 0.00095 1.19051 52. RY*( 3) N 5 0.00010 2.12755 53. RY*( 4) N 5 0.00009 1.25294 54. RY*( 5) N 5 0.00004 1.98344 55. RY*( 6) N 5 0.00003 2.50509 56. RY*( 7) N 5 0.00002 3.43912 57. RY*( 8) N 5 0.00000 1.51107 58. RY*( 9) N 5 0.00001 2.49426 59. RY*( 10) N 5 0.00001 2.22085 60. RY*( 1) H 6 0.00102 0.69909 61. RY*( 2) H 6 0.00039 2.26812 62. RY*( 3) H 6 0.00035 2.51081 63. RY*( 4) H 6 0.00001 3.01255 64. RY*( 1) B 7 0.00332 0.91862 65. RY*( 2) B 7 0.00272 0.42625 66. RY*( 3) B 7 0.00202 1.57576 67. RY*( 4) B 7 0.00072 0.92336 68. RY*( 5) B 7 0.00042 2.00911 69. RY*( 6) B 7 0.00021 2.78016 70. RY*( 7) B 7 0.00012 0.81136 71. RY*( 8) B 7 0.00000 1.14344 72. RY*( 9) B 7 0.00000 2.16757 73. RY*( 10) B 7 0.00001 1.88978 74. RY*( 1) H 8 0.00026 0.73514 75. RY*( 2) H 8 0.00001 2.44274 76. RY*( 3) H 8 0.00001 2.91951 77. RY*( 4) H 8 0.00001 2.22595 78. RY*( 1) B 9 0.00332 0.91872 79. RY*( 2) B 9 0.00272 0.42623 80. RY*( 3) B 9 0.00202 1.57576 81. RY*( 4) B 9 0.00072 0.92311 82. RY*( 5) B 9 0.00042 2.00910 83. RY*( 6) B 9 0.00021 2.78042 84. RY*( 7) B 9 0.00012 0.81135 85. RY*( 8) B 9 0.00000 1.14338 86. RY*( 9) B 9 0.00000 2.16568 87. RY*( 10) B 9 0.00001 1.89141 88. RY*( 1) H 10 0.00026 0.73511 89. RY*( 2) H 10 0.00001 2.67030 90. RY*( 3) H 10 0.00001 2.69194 91. RY*( 4) H 10 0.00001 2.22594 92. RY*( 1) B 11 0.00332 0.91862 93. RY*( 2) B 11 0.00272 0.42623 94. RY*( 3) B 11 0.00202 1.57581 95. RY*( 4) B 11 0.00072 0.92353 96. RY*( 5) B 11 0.00042 2.00918 97. RY*( 6) B 11 0.00021 2.77975 98. RY*( 7) B 11 0.00012 0.81141 99. RY*( 8) B 11 0.00000 2.16778 100. RY*( 9) B 11 0.00000 1.14353 101. RY*( 10) B 11 0.00001 1.88964 102. RY*( 1) H 12 0.00025 0.73516 103. RY*( 2) H 12 0.00001 2.93037 104. RY*( 3) H 12 0.00001 2.43189 105. RY*( 4) H 12 0.00001 2.22596 106. BD*( 1) N 1 - H 2 0.01235 0.49138 107. BD*( 1) N 1 - B 7 0.01540 0.50540 108. BD*( 1) N 1 - B 9 0.01540 0.50538 109. BD*( 2) N 1 - B 9 0.17644 0.06325 112(v),117(v),84(g),80(g) 110. BD*( 1) N 3 - H 4 0.01235 0.49138 111. BD*( 1) N 3 - B 7 0.01540 0.50539 112. BD*( 2) N 3 - B 7 0.17644 0.06326 109(v),117(v),70(g),66(g) 113. BD*( 1) N 3 - B 11 0.01540 0.50546 114. BD*( 1) N 5 - H 6 0.01235 0.49138 115. BD*( 1) N 5 - B 9 0.01540 0.50537 116. BD*( 1) N 5 - B 11 0.01540 0.50546 117. BD*( 2) N 5 - B 11 0.17643 0.06328 112(v),109(v),98(g),94(g) 118. BD*( 1) B 7 - H 8 0.00614 0.50960 119. BD*( 1) B 9 - H 10 0.00614 0.50959 120. BD*( 1) B 11 - H 12 0.00614 0.50959 ------------------------------- 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 --- -3.3677 -0.0009 0.0003 0.0009 8.8679 17.0303 Low frequencies --- 289.1601 289.6847 404.4233 Diagonal vibrational polarizability: 7.3571848 7.3565440 14.0856930 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 -- 289.1598 289.6839 404.4233 Red. masses -- 2.9237 2.9266 1.9279 Frc consts -- 0.1440 0.1447 0.1858 IR Inten -- 0.0001 0.0005 23.4147 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.23 0.00 0.00 -0.07 0.00 0.00 0.13 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 3 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 5 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 7 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 8 1 0.00 0.00 -0.50 0.00 0.00 -0.49 0.00 0.00 -0.53 9 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 10 1 0.00 0.00 -0.17 0.00 0.00 0.67 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 0.00 0.00 -0.19 0.00 0.00 -0.53 4 5 6 A A A Frequencies -- 525.3482 525.3862 710.2669 Red. masses -- 6.4508 6.4492 1.1575 Frc consts -- 1.0490 1.0489 0.3440 IR Inten -- 0.6304 0.6324 0.0141 Atom AN X Y Z X Y Z X Y Z 1 7 0.26 -0.08 0.00 0.25 0.18 0.00 0.00 0.00 -0.07 2 1 0.19 0.19 0.00 0.30 -0.04 0.00 0.00 0.00 0.74 3 7 -0.21 -0.03 0.00 0.19 -0.29 0.00 0.00 0.00 0.01 4 1 0.03 0.21 0.00 0.28 -0.20 0.00 0.00 0.00 -0.08 5 7 0.07 0.35 0.00 -0.19 -0.01 0.00 0.00 0.00 0.06 6 1 0.13 0.33 0.00 0.15 -0.11 0.00 0.00 0.00 -0.64 7 5 -0.08 -0.35 0.00 0.14 0.02 0.00 0.00 0.00 -0.04 8 1 -0.14 -0.33 0.00 -0.22 0.13 0.00 0.00 0.00 0.11 9 5 0.18 -0.01 0.00 -0.20 0.27 0.00 0.00 0.00 -0.01 10 1 -0.08 -0.25 0.00 -0.30 0.18 0.00 0.00 0.00 0.02 11 5 -0.25 0.04 0.00 -0.25 -0.15 0.00 0.00 0.00 0.05 12 1 -0.17 -0.24 0.00 -0.31 0.09 0.00 0.00 0.00 -0.12 7 8 9 A A A Frequencies -- 711.5634 732.7324 864.6438 Red. masses -- 1.1575 1.2620 7.4079 Frc consts -- 0.3453 0.3992 3.2630 IR Inten -- 0.1391 59.5493 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.00 0.03 0.39 0.10 0.00 2 1 0.00 0.00 -0.34 0.00 0.00 0.54 0.40 0.10 0.00 3 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.28 0.29 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.60 -0.29 0.30 0.00 5 7 0.00 0.00 0.04 0.00 0.00 0.02 -0.11 -0.39 0.00 6 1 0.00 0.00 -0.50 0.00 0.00 0.55 -0.11 -0.39 0.00 7 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.01 0.00 8 1 0.00 0.00 0.08 0.00 0.00 0.08 0.01 0.02 0.00 9 5 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.00 10 1 0.00 0.00 -0.14 0.00 0.00 0.08 0.01 -0.02 0.00 11 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 12 1 0.00 0.00 0.05 0.00 0.00 0.09 -0.02 -0.01 0.00 10 11 12 A A A Frequencies -- 927.7067 927.7960 937.1723 Red. masses -- 1.4796 1.4796 1.4540 Frc consts -- 0.7503 0.7504 0.7524 IR Inten -- 0.0082 0.0124 236.2635 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.06 2 1 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.28 3 7 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.06 4 1 0.00 0.00 -0.15 0.00 0.00 0.10 0.00 0.00 -0.28 5 7 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.06 6 1 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 -0.28 7 5 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 -0.10 8 1 0.00 0.00 -0.04 0.00 0.00 -0.77 0.00 0.00 0.50 9 5 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.10 10 1 0.00 0.00 -0.65 0.00 0.00 0.43 0.00 0.00 0.49 11 5 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.10 12 1 0.00 0.00 0.69 0.00 0.00 0.36 0.00 0.00 0.49 13 14 15 A A A Frequencies -- 944.6960 945.0897 945.2892 Red. masses -- 1.6484 5.4975 1.6579 Frc consts -- 0.8667 2.8931 0.8728 IR Inten -- 0.0047 0.0028 0.0083 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.05 0.00 -0.03 -0.01 0.00 0.08 0.00 0.00 2 1 0.03 -0.29 0.00 -0.01 0.00 0.00 0.12 -0.12 0.00 3 7 -0.06 0.06 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 4 1 -0.08 0.05 0.00 0.03 0.06 0.00 -0.23 -0.23 0.00 5 7 0.05 0.04 0.00 0.01 -0.01 0.00 -0.01 0.08 0.00 6 1 0.27 -0.02 0.00 0.05 -0.04 0.00 -0.15 0.12 0.00 7 5 0.10 0.04 0.00 0.12 0.35 0.00 -0.02 0.15 0.00 8 1 0.58 -0.10 0.00 0.24 0.34 0.00 -0.34 0.24 0.00 9 5 -0.10 0.10 0.00 0.27 -0.25 0.00 -0.05 -0.10 0.00 10 1 -0.14 0.07 0.00 0.38 -0.18 0.00 -0.48 -0.51 0.00 11 5 -0.02 -0.11 0.00 -0.40 -0.10 0.00 0.10 -0.02 0.00 12 1 0.10 -0.63 0.00 -0.43 -0.09 0.00 0.17 -0.28 0.00 16 17 18 A A A Frequencies -- 1051.9631 1080.8422 1081.1307 Red. masses -- 1.0305 1.2590 1.2606 Frc consts -- 0.6719 0.8665 0.8681 IR Inten -- 0.0001 0.2094 0.2120 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.02 0.00 -0.01 0.09 0.00 -0.04 0.02 0.00 2 1 -0.07 0.30 0.00 -0.13 0.57 0.00 -0.08 0.20 0.00 3 7 -0.02 -0.02 0.00 0.04 -0.01 0.00 0.06 0.07 0.00 4 1 -0.21 -0.21 0.00 0.10 0.05 0.00 0.44 0.43 0.00 5 7 0.02 -0.01 0.00 -0.08 0.00 0.00 0.05 -0.04 0.00 6 1 0.29 -0.08 0.00 -0.46 0.11 0.00 0.37 -0.14 0.00 7 5 -0.01 0.00 0.00 0.01 -0.04 0.00 -0.03 -0.03 0.00 8 1 0.47 -0.14 0.00 0.37 -0.14 0.00 -0.33 0.05 0.00 9 5 0.01 0.01 0.00 0.03 -0.04 0.00 -0.02 -0.01 0.00 10 1 -0.36 -0.34 0.00 -0.03 -0.10 0.00 -0.37 -0.34 0.00 11 5 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.05 -0.02 0.00 12 1 -0.12 0.47 0.00 0.13 -0.47 0.00 0.00 -0.19 0.00 19 20 21 A A A Frequencies -- 1246.1748 1314.3111 1400.3514 Red. masses -- 4.2899 1.4744 1.9472 Frc consts -- 3.9252 1.5006 2.2497 IR Inten -- 0.0000 0.0009 10.5684 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.14 0.00 -0.03 0.11 0.00 -0.02 -0.07 0.00 2 1 -0.09 0.37 0.00 0.12 -0.50 0.00 -0.17 0.53 0.00 3 7 -0.10 -0.10 0.00 -0.08 -0.07 0.00 -0.06 0.05 0.00 4 1 -0.28 -0.27 0.00 0.37 0.35 0.00 -0.02 0.10 0.00 5 7 0.14 -0.04 0.00 0.10 -0.03 0.00 0.07 0.03 0.00 6 1 0.37 -0.11 0.00 -0.49 0.14 0.00 -0.46 0.19 0.00 7 5 0.28 -0.08 0.00 0.01 0.00 0.00 0.17 0.00 0.00 8 1 -0.28 0.08 0.00 0.23 -0.07 0.00 -0.35 0.16 0.00 9 5 -0.21 -0.20 0.00 -0.01 -0.01 0.00 -0.07 0.04 0.00 10 1 0.20 0.20 0.00 -0.18 -0.17 0.00 -0.04 0.10 0.00 11 5 -0.07 0.28 0.00 0.00 0.01 0.00 0.01 -0.19 0.00 12 1 0.07 -0.28 0.00 -0.06 0.24 0.00 -0.14 0.40 0.00 22 23 24 A A A Frequencies -- 1401.0351 1492.7158 1493.0711 Red. masses -- 1.9511 4.2437 4.2424 Frc consts -- 2.2564 5.5712 5.5722 IR Inten -- 10.8842 494.3489 494.1145 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.01 0.00 0.11 -0.19 0.00 0.02 0.20 0.00 2 1 -0.02 -0.26 0.00 -0.05 0.45 0.00 0.16 -0.37 0.00 3 7 0.05 0.06 0.00 0.10 -0.03 0.00 0.19 0.21 0.00 4 1 -0.45 -0.42 0.00 -0.03 -0.15 0.00 -0.44 -0.40 0.00 5 7 0.02 -0.08 0.00 0.25 -0.10 0.00 0.11 0.06 0.00 6 1 -0.36 0.03 0.00 -0.56 0.13 0.00 -0.16 0.14 0.00 7 5 0.10 -0.09 0.00 -0.23 0.12 0.00 -0.13 -0.13 0.00 8 1 -0.28 -0.01 0.00 0.24 -0.01 0.00 0.02 -0.20 0.00 9 5 0.14 0.15 0.00 -0.15 0.08 0.00 -0.16 -0.21 0.00 10 1 -0.34 -0.31 0.00 -0.10 0.17 0.00 0.20 0.14 0.00 11 5 -0.09 0.07 0.00 -0.16 0.17 0.00 -0.08 -0.20 0.00 12 1 -0.04 -0.21 0.00 -0.08 -0.21 0.00 -0.18 0.12 0.00 25 26 27 A A A Frequencies -- 2640.1919 2640.4199 2650.2259 Red. masses -- 1.0987 1.0987 1.1010 Frc consts -- 4.5125 4.5133 4.5560 IR Inten -- 283.6877 283.6007 0.0736 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 7 5 0.02 0.06 0.00 0.01 0.04 0.00 -0.02 -0.05 0.00 8 1 -0.18 -0.62 0.00 -0.14 -0.47 0.00 0.16 0.55 0.00 9 5 0.00 -0.01 0.00 -0.05 0.05 0.00 -0.04 0.04 0.00 10 1 -0.06 0.07 0.00 0.55 -0.58 0.00 0.41 -0.42 0.00 11 5 0.07 0.02 0.00 -0.03 -0.01 0.00 0.05 0.01 0.00 12 1 -0.73 -0.18 0.00 0.32 0.08 0.00 -0.55 -0.14 0.00 28 29 30 A A A Frequencies -- 3641.5245 3643.2620 3643.5124 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4130 8.4158 8.4169 IR Inten -- 0.4926 39.1741 39.6009 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.01 0.00 0.04 0.01 0.00 -0.05 -0.01 0.00 2 1 0.52 0.13 0.00 -0.51 -0.13 0.00 0.63 0.16 0.00 3 7 0.03 -0.03 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 4 1 -0.46 0.48 0.00 -0.52 0.54 0.00 -0.04 0.04 0.00 5 7 0.01 0.04 0.00 -0.01 -0.03 0.00 -0.01 -0.05 0.00 6 1 -0.14 -0.50 0.00 0.11 0.39 0.00 0.21 0.72 0.00 7 5 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 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 -- 342.47415 342.48902 684.96307 X 0.99863 -0.05241 -0.00005 Y 0.05241 0.99863 -0.00001 Z 0.00005 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25291 0.25290 0.12645 Rotational constants (GHZ): 5.26972 5.26949 2.63480 Zero-point vibrational energy 245842.7 (Joules/Mol) 58.75781 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.04 416.79 581.87 755.86 755.91 (Kelvin) 1021.91 1023.78 1054.24 1244.03 1334.76 1334.89 1348.38 1359.21 1359.77 1360.06 1513.54 1555.09 1555.50 1792.97 1891.00 2014.79 2015.77 2147.68 2148.19 3798.64 3798.97 3813.08 5239.33 5241.83 5242.20 Zero-point correction= 0.093637 (Hartree/Particle) Thermal correction to Energy= 0.098846 Thermal correction to Enthalpy= 0.099790 Thermal correction to Gibbs Free Energy= 0.065511 Sum of electronic and zero-point Energies= -242.590969 Sum of electronic and thermal Energies= -242.585760 Sum of electronic and thermal Enthalpies= -242.584816 Sum of electronic and thermal Free Energies= -242.619095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.027 20.436 72.146 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.888 Vibrational 60.249 14.474 7.165 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.693 1.476 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 0.736306D-30 -30.132942 -69.383662 Total V=0 0.864538D+13 12.936784 29.788047 Vib (Bot) 0.252861D-42 -42.597118 -98.083488 Vib (Bot) 1 0.661644D+00 -0.179376 -0.413028 Vib (Bot) 2 0.660258D+00 -0.180286 -0.415124 Vib (Bot) 3 0.439286D+00 -0.357253 -0.822605 Vib (Bot) 4 0.305742D+00 -0.514645 -1.185014 Vib (Bot) 5 0.305709D+00 -0.514692 -1.185122 Vib (V=0) 0.296899D+01 0.472608 1.088221 Vib (V=0) 1 0.132932D+01 0.123630 0.284668 Vib (V=0) 2 0.132822D+01 0.123269 0.283836 Vib (V=0) 3 0.116556D+01 0.066535 0.153203 Vib (V=0) 4 0.108607D+01 0.035858 0.082566 Vib (V=0) 5 0.108605D+01 0.035851 0.082550 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 7 0.000210237 0.000054075 0.000017333 2 1 -0.000018290 -0.000003086 -0.000003804 3 7 -0.000164140 0.000171460 0.000101975 4 1 0.000002969 -0.000024815 -0.000040803 5 7 -0.000018683 -0.000234541 0.000102004 6 1 -0.000013882 0.000018605 -0.000040370 7 5 -0.000057597 -0.000138840 -0.000061156 8 1 0.000016019 0.000039569 0.000016558 9 5 -0.000063434 0.000108865 -0.000060900 10 1 0.000028968 -0.000027280 0.000016219 11 5 0.000117886 0.000047730 -0.000040814 12 1 -0.000040054 -0.000011742 -0.000006243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234541 RMS 0.000084035 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 --- 0.00858 0.00863 0.01377 0.02658 0.03931 Eigenvalues --- 0.03932 0.04350 0.04729 0.04731 0.05458 Eigenvalues --- 0.05465 0.08146 0.08149 0.13847 0.16578 Eigenvalues --- 0.16583 0.17022 0.17475 0.22380 0.32876 Eigenvalues --- 0.32899 0.60028 0.60045 0.71544 0.74327 Eigenvalues --- 0.99870 0.99949 1.15166 1.15227 1.15387 Angle between quadratic step and forces= 65.43 degrees. Linear search not attempted -- first point. TrRot= 0.000011 0.000003 0.000345 0.000002 0.000074 0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.58517 0.00021 0.00000 0.00043 0.00044 2.58560 Y1 0.63940 0.00005 0.00000 0.00008 0.00009 0.63949 Z1 0.00021 0.00002 0.00000 -0.00019 -0.00003 0.00017 X2 4.43747 -0.00002 0.00000 0.00034 0.00034 4.43782 Y2 1.09752 0.00000 0.00000 0.00015 0.00016 1.09769 Z2 0.00092 0.00000 0.00000 -0.00108 -0.00106 -0.00014 X3 -1.84632 -0.00016 0.00000 -0.00042 -0.00042 -1.84674 Y3 1.91902 0.00017 0.00000 0.00044 0.00043 1.91946 Z3 -0.00103 0.00010 0.00000 0.00141 0.00189 0.00086 X4 -3.16905 0.00000 0.00000 -0.00053 -0.00053 -3.16958 Y4 3.29426 -0.00002 0.00000 0.00023 0.00022 3.29448 Z4 0.00175 -0.00004 0.00000 -0.00127 -0.00070 0.00105 X5 -0.73887 -0.00002 0.00000 -0.00003 -0.00001 -0.73888 Y5 -2.55840 -0.00023 0.00000 -0.00048 -0.00048 -2.55888 Z5 -0.00103 0.00010 0.00000 0.00142 0.00182 0.00078 X6 -1.26807 -0.00001 0.00000 -0.00047 -0.00044 -1.26851 Y6 -4.39167 0.00002 0.00000 -0.00029 -0.00029 -4.39195 Z6 0.00173 -0.00004 0.00000 -0.00125 -0.00081 0.00092 X7 0.76068 -0.00006 0.00000 -0.00014 -0.00013 0.76055 Y7 2.63413 -0.00014 0.00000 -0.00026 -0.00026 2.63387 Z7 0.00018 -0.00006 0.00000 -0.00004 0.00025 0.00043 X8 1.38712 0.00002 0.00000 0.00019 0.00019 1.38731 Y8 4.80379 0.00004 0.00000 -0.00014 -0.00013 4.80365 Z8 0.00035 0.00002 0.00000 -0.00031 -0.00007 0.00028 X9 1.90092 -0.00006 0.00000 -0.00003 -0.00001 1.90092 Y9 -1.97585 0.00011 0.00000 0.00011 0.00012 -1.97573 Z9 0.00018 -0.00006 0.00000 -0.00004 0.00016 0.00034 X10 3.46652 0.00003 0.00000 0.00012 0.00014 3.46666 Y10 -3.60335 -0.00003 0.00000 -0.00001 0.00000 -3.60334 Z10 0.00038 0.00002 0.00000 -0.00034 -0.00025 0.00013 X11 -2.66161 0.00012 0.00000 0.00030 0.00031 -2.66129 Y11 -0.65831 0.00005 0.00000 0.00012 0.00011 -0.65820 Z11 0.00060 -0.00004 0.00000 -0.00008 0.00046 0.00105 X12 -4.85383 -0.00004 0.00000 0.00011 0.00012 -4.85370 Y12 -1.20056 -0.00001 0.00000 0.00002 0.00000 -1.20056 Z12 0.00308 -0.00001 0.00000 -0.00236 -0.00166 0.00142 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-4.203807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|B3H6N3|SM6416|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine Opt||0,1|N,1.3680122,0.33835514,0.00010883|H,2.348209,0.5807 8505,0.00048583|N,-0.97702948,1.01550408,-0.00054317|H,-1.67699025,1.7 4324859,0.00092583|N,-0.39099476,-1.35384754,-0.00054717|H,-0.67103366 ,-2.32396948,0.00091483|B,0.40253597,1.39392071,0.00009383|H,0.7340326 ,2.5420537,0.00018283|B,1.00592507,-1.04557585,0.00009683|H,1.83440141 ,-1.90680887,0.00019883|B,-1.40846116,-0.34836122,0.00031583|H,-2.5685 3425,-0.63530893,0.00162983||Version=EM64W-G09RevD.01|State=1-A|HF=-24 2.6846056|RMSD=2.384e-009|RMSF=8.403e-005|ZeroPoint=0.0936365|Thermal= 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ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:33:37 2018.