Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7264. 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 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_new_borazine_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 and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.10188 2.41708 0. H -2.34508 1.22531 -0.00001 H -2.04231 -1.29679 0.00002 H 0.11138 -2.64355 0.00002 H 2.1442 -1.12031 -0.00002 H 2.23369 1.41825 0.00003 N 1.24924 -0.65273 -0.00001 N -1.18989 -0.7555 0.00001 N -0.05934 1.40823 0. B 1.22491 0.77776 0.00001 B 0.06111 -1.44967 0. B -1.28601 0.67192 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.101884 2.417083 -0.000001 2 1 0 -2.345083 1.225310 -0.000007 3 1 0 -2.042308 -1.296787 0.000018 4 1 0 0.111379 -2.643550 0.000015 5 1 0 2.144200 -1.120311 -0.000015 6 1 0 2.233690 1.418247 0.000032 7 7 0 1.249237 -0.652726 -0.000012 8 7 0 -1.189894 -0.755503 0.000010 9 7 0 -0.059342 1.408226 0.000000 10 5 0 1.224908 0.777758 0.000012 11 5 0 0.061105 -1.449672 -0.000002 12 5 0 -1.286013 0.671919 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065125 4.582825 2.540106 0.000000 5 H 4.190233 5.065136 4.190226 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582837 2.540135 7 N 3.353991 4.055386 3.353965 2.293055 1.009750 8 N 3.353963 2.293051 1.009751 2.293040 3.353993 9 N 1.009754 2.293048 3.353990 4.055371 3.353967 10 B 2.108972 3.597935 3.870199 3.597957 2.108972 11 B 3.870189 3.597954 2.108962 1.194936 2.108972 12 B 2.108971 1.194936 2.108977 3.597921 3.870200 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055381 2.441295 0.000000 9 N 2.293054 2.441291 2.441285 0.000000 10 B 1.194934 1.430691 2.860447 1.430660 0.000000 11 B 3.597928 1.430657 1.430688 2.860435 2.513142 12 B 3.597960 2.860450 1.430655 1.430689 2.513151 11 12 11 B 0.000000 12 B 2.513141 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 1 0 0.096864 -2.417289 -0.000001 2 1 0 2.342533 -1.230178 -0.000007 3 1 0 2.044997 1.292542 0.000018 4 1 0 -0.105888 2.643776 0.000015 5 1 0 -2.141868 1.124762 -0.000015 6 1 0 -2.236631 -1.413605 0.000032 7 7 0 -1.247879 0.655319 -0.000012 8 7 0 1.191461 0.753030 0.000010 9 7 0 0.056417 -1.408346 0.000000 10 5 0 -1.226521 -0.775212 0.000012 11 5 0 -0.058094 1.449796 -0.000002 12 5 0 1.284615 -0.674589 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684268 5.2683891 2.6342040 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 197.7427506529 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= 5.85D-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) = -242.684597494 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 2.96D+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 4.88D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.96D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.91D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.86D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.32D-14 3.80D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16902 0.19642 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45497 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76394 0.79018 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88497 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31034 1.42168 Alpha virt. eigenvalues -- 1.42172 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93277 1.93278 1.98906 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16617 4.16619 4.31301 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00012 0.00018 0.00004 -0.00021 -0.00008 2 2S 0.00021 -0.00038 -0.00012 0.00029 -0.00027 3 3PX -0.00001 0.00000 0.00000 0.00016 -0.00034 4 3PY 0.00007 -0.00007 0.00001 0.00026 -0.00012 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00001 0.00000 -0.00077 0.00037 7 2S 0.00001 0.00004 0.00004 0.00376 0.00147 8 3PX 0.00000 0.00002 0.00000 -0.00003 0.00015 9 3PY -0.00001 -0.00001 0.00000 0.00002 -0.00005 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00017 0.00014 0.00004 -0.00021 -0.00007 12 2S -0.00032 -0.00030 -0.00012 0.00034 -0.00001 13 3PX 0.00008 0.00004 0.00000 -0.00017 -0.00030 14 3PY 0.00005 0.00003 -0.00001 -0.00026 0.00043 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00001 0.00001 -0.00052 -0.00061 17 2S 0.00001 0.00004 0.00004 0.00391 0.00089 18 3PX -0.00001 -0.00001 0.00000 0.00003 -0.00005 19 3PY 0.00001 0.00001 0.00002 0.00003 -0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00002 0.00022 -0.00022 -0.00004 22 2S 0.00000 -0.00001 -0.00045 0.00009 0.00049 23 3PX 0.00000 0.00004 -0.00008 0.00016 0.00033 24 3PY -0.00001 -0.00002 0.00004 -0.00004 0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00001 0.00001 -0.00044 -0.00027 27 2S 0.00000 0.00004 0.00004 0.00396 0.00109 28 3PX 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 29 3PY 0.00000 0.00000 -0.00001 -0.00005 0.00009 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.02118 -0.16641 0.97831 0.00002 -0.00028 32 2S -0.00073 -0.00577 0.03435 0.00097 0.00014 33 2PX 0.00001 0.00008 -0.00039 0.00029 0.00023 34 2PY -0.00001 -0.00004 0.00021 -0.00013 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00011 -0.00085 0.00434 -0.00847 -0.00133 37 3PX -0.00003 -0.00013 0.00001 -0.00400 -0.00233 38 3PY -0.00001 0.00007 0.00000 0.00184 0.00005 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00015 0.00136 -0.00834 0.00028 -0.00026 41 4YY 0.00020 0.00140 -0.00848 0.00039 -0.00024 42 4ZZ 0.00019 0.00145 -0.00833 0.00061 0.00023 43 4XY -0.00001 0.00005 -0.00012 0.00014 0.00021 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.80008 0.57603 0.11531 -0.00013 0.00003 47 2S 0.02805 0.02025 0.00410 0.00089 0.00030 48 2PX 0.00031 0.00021 0.00003 -0.00029 -0.00021 49 2PY 0.00020 0.00014 0.00002 -0.00026 0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00361 0.00251 0.00042 -0.00783 -0.00260 52 3PX -0.00007 0.00003 0.00010 0.00367 0.00266 53 3PY -0.00006 0.00004 0.00005 0.00322 -0.00187 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00681 -0.00492 -0.00105 0.00000 0.00037 56 4YY -0.00689 -0.00501 -0.00101 0.00029 -0.00012 57 4ZZ -0.00683 -0.00489 -0.00096 0.00064 0.00018 58 4XY 0.00013 0.00006 0.00000 -0.00017 -0.00017 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.58707 0.79104 0.12185 -0.00010 0.00019 62 2S -0.02056 0.02778 0.00433 0.00091 0.00038 63 2PX -0.00001 0.00001 0.00000 0.00007 -0.00017 64 2PY 0.00028 -0.00035 -0.00004 0.00037 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00268 0.00349 0.00045 -0.00798 -0.00327 67 3PX -0.00001 -0.00001 0.00002 -0.00080 0.00199 68 3PY -0.00010 -0.00002 -0.00011 -0.00476 -0.00072 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00511 -0.00690 -0.00108 0.00036 0.00030 71 4YY 0.00492 -0.00671 -0.00109 0.00002 0.00035 72 4ZZ 0.00502 -0.00673 -0.00101 0.00063 0.00015 73 4XY -0.00001 -0.00003 0.00002 0.00012 -0.00022 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 10 B 1S 0.00000 0.00001 0.00001 0.36103 0.29606 77 2S -0.00008 0.00012 0.00020 0.02068 0.01689 78 2PX -0.00021 0.00032 0.00007 0.00101 0.00063 79 2PY 0.00010 -0.00019 0.00039 0.00067 0.00027 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00037 -0.00027 -0.00055 -0.00217 -0.00292 82 3PX 0.00019 -0.00015 0.00002 0.00495 0.00140 83 3PY -0.00005 0.00020 -0.00025 0.00340 -0.00016 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00013 0.00019 0.00001 -0.00256 -0.00287 86 4YY -0.00003 -0.00001 0.00030 -0.00299 -0.00221 87 4ZZ 0.00004 -0.00003 -0.00006 -0.00369 -0.00305 88 4XY 0.00009 -0.00012 -0.00003 0.00026 0.00017 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 B 1S 0.00000 0.00001 0.00001 0.46282 0.75653 92 2S 0.00012 0.00009 0.00019 0.02647 0.04311 93 2PX 0.00029 0.00026 -0.00029 0.00002 0.00013 94 2PY -0.00016 -0.00011 -0.00028 -0.00138 -0.00145 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00044 -0.00015 -0.00055 -0.00340 -0.00845 97 3PX -0.00022 -0.00019 0.00022 -0.00007 0.00055 98 3PY 0.00012 -0.00003 0.00012 -0.00564 0.00061 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00018 0.00010 0.00023 -0.00393 -0.00649 101 4YY 0.00003 0.00002 0.00007 -0.00346 -0.00695 102 4ZZ -0.00005 -0.00002 -0.00006 -0.00474 -0.00781 103 4XY -0.00013 -0.00012 0.00015 -0.00016 0.00029 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00001 0.00001 0.80080 -0.57061 107 2S 0.00004 0.00023 0.00007 0.04572 -0.03245 108 2PX 0.00018 -0.00032 -0.00008 -0.00173 0.00067 109 2PY 0.00045 0.00008 0.00004 0.00090 -0.00039 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00011 -0.00071 -0.00004 -0.00746 0.00750 112 3PX -0.00015 0.00017 -0.00005 -0.00393 -0.00391 113 3PY -0.00033 -0.00003 0.00003 0.00199 0.00170 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00014 0.00015 0.00003 -0.00675 0.00548 116 4YY 0.00020 0.00023 0.00005 -0.00678 0.00518 117 4ZZ -0.00001 -0.00008 -0.00001 -0.00823 0.00591 118 4XY -0.00011 0.00013 0.00002 -0.00008 -0.00050 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00002 0.07131 -0.10070 -0.08986 -0.15888 2 2S 0.00035 0.00671 -0.02097 -0.01871 -0.08546 3 3PX -0.00041 -0.00038 0.00054 0.00044 0.00033 4 3PY 0.00018 0.00943 -0.01283 -0.01145 -0.00834 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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3PY 0.00512 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20149 23 3PX 0.01249 24 3PY 0.00779 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55189 28 3PX 0.00379 29 3PY 0.00177 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.82420 34 2PY 0.86999 35 2PZ 0.86381 36 3S 0.79864 37 3PX 0.34682 38 3PY 0.33852 39 3PZ 0.68627 40 4XX -0.00527 41 4YY -0.00484 42 4ZZ -0.01870 43 4XY 0.00647 44 4XZ 0.00068 45 4YZ 0.00101 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82978 49 2PY 0.86441 50 2PZ 0.86380 51 3S 0.79864 52 3PX 0.34586 53 3PY 0.33951 54 3PZ 0.68628 55 4XX -0.00557 56 4YY -0.00524 57 4ZZ -0.01870 58 4XY 0.00717 59 4XZ 0.00072 60 4YZ 0.00097 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.88730 64 2PY 0.80689 65 2PZ 0.86380 66 3S 0.79861 67 3PX 0.33533 68 3PY 0.35002 69 3PZ 0.68628 70 4XX -0.00297 71 4YY -0.00373 72 4ZZ -0.01870 73 4XY 0.00306 74 4XZ 0.00113 75 4YZ 0.00056 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63283 79 2PY 0.61294 80 2PZ 0.25164 81 3S 0.24547 82 3PX 0.09631 83 3PY 0.06207 84 3PZ 0.16726 85 4XX 0.02635 86 4YY 0.02918 87 4ZZ -0.02133 88 4XY 0.02949 89 4XZ 0.00858 90 4YZ 0.01323 91 11 B 1S 1.99177 92 2S 0.54677 93 2PX 0.59979 94 2PY 0.64597 95 2PZ 0.25162 96 3S 0.24553 97 3PX 0.03945 98 3PY 0.11897 99 3PZ 0.16732 100 4XX 0.02928 101 4YY 0.02270 102 4ZZ -0.02133 103 4XY 0.03304 104 4XZ 0.01630 105 4YZ 0.00551 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.63603 109 2PY 0.60974 110 2PZ 0.25163 111 3S 0.24549 112 3PX 0.10186 113 3PY 0.05656 114 3PZ 0.16727 115 4XX 0.02558 116 4YY 0.02933 117 4ZZ -0.02133 118 4XY 0.03010 119 4XZ 0.00783 120 4YZ 0.01398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455298 -0.003444 -0.000107 0.000008 -0.000108 -0.003446 2 H -0.003444 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455278 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779558 -0.003444 -0.000098 5 H -0.000108 0.000008 -0.000107 -0.003444 0.455309 -0.003444 6 H -0.003446 -0.000098 0.000008 -0.000098 -0.003444 0.779573 7 N 0.002242 -0.000062 0.002243 -0.037324 0.356179 -0.037330 8 N 0.002242 -0.037320 0.356191 -0.037326 0.002242 -0.000062 9 N 0.356180 -0.037324 0.002243 -0.000062 0.002242 -0.037323 10 B -0.030042 0.002907 0.000832 0.002906 -0.030037 0.383124 11 B 0.000832 0.002906 -0.030039 0.383129 -0.030049 0.002907 12 B -0.030045 0.383117 -0.030039 0.002907 0.000832 0.002908 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356180 -0.030042 0.000832 -0.030045 2 H -0.000062 -0.037320 -0.037324 0.002907 0.002906 0.383117 3 H 0.002243 0.356191 0.002243 0.000832 -0.030039 -0.030039 4 H -0.037324 -0.037326 -0.000062 0.002906 0.383129 0.002907 5 H 0.356179 0.002242 0.002242 -0.030037 -0.030049 0.000832 6 H -0.037330 -0.000062 -0.037323 0.383124 0.002907 0.002908 7 N 6.335083 -0.026650 -0.026617 0.460135 0.460191 -0.017043 8 N -0.026650 6.335062 -0.026653 -0.017026 0.460185 0.460182 9 N -0.026617 -0.026653 6.335011 0.460205 -0.017043 0.460171 10 B 0.460135 -0.017026 0.460205 3.477617 -0.009029 -0.009031 11 B 0.460191 0.460185 -0.017043 -0.009029 3.477728 -0.009024 12 B -0.017043 0.460182 0.460171 -0.009031 -0.009024 3.477668 Mulliken charges: 1 1 H 0.250389 2 H -0.086724 3 H 0.250391 4 H -0.086709 5 H 0.250378 6 H -0.086719 7 N -0.471047 8 N -0.471068 9 N -0.471029 10 B 0.307438 11 B 0.307305 12 B 0.307395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220669 8 N -0.220678 9 N -0.220640 10 B 0.220720 11 B 0.220596 12 B 0.220671 APT charges: 1 1 H 0.188909 2 H -0.206391 3 H 0.188870 4 H -0.206359 5 H 0.188841 6 H -0.206409 7 N -0.820575 8 N -0.820245 9 N -0.820550 10 B 0.838045 11 B 0.837989 12 B 0.837876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631734 8 N -0.631375 9 N -0.631641 10 B 0.631636 11 B 0.631630 12 B 0.631485 Electronic spatial extent (au): = 476.2634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2430 YY= -33.2434 ZZ= -36.8217 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1930 YY= 1.1926 ZZ= -2.3857 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7253 YYY= -14.2882 ZZZ= 0.0000 XYY= 1.7251 XXY= 14.2878 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8709 ZZZZ= -36.6058 XXXY= 0.0014 XXXZ= 0.0009 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2904 XXZZ= -61.7555 YYZZ= -61.7562 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.977427506529D+02 E-N=-9.594877301271D+02 KE= 2.403795254469D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954831 2 O -14.315468 21.954799 3 O -14.315459 21.954798 4 O -6.746802 10.796465 5 O -6.746795 10.795062 6 O -6.746791 10.794976 7 O -0.888514 1.824978 8 O -0.835121 1.979205 9 O -0.835117 1.979201 10 O -0.551317 1.276453 11 O -0.524547 1.473061 12 O -0.524544 1.473061 13 O -0.433999 1.481261 14 O -0.433994 1.481280 15 O -0.431975 1.596570 16 O -0.386488 0.902872 17 O -0.361298 1.143112 18 O -0.319949 1.188446 19 O -0.319946 1.188442 20 O -0.275906 1.475431 21 O -0.275901 1.475461 22 V 0.024215 1.052932 23 V 0.024218 1.052955 24 V 0.089518 1.039957 25 V 0.118239 1.085623 26 V 0.118241 1.085624 27 V 0.124962 1.392491 28 V 0.169025 1.091953 29 V 0.196421 1.111776 30 V 0.196432 1.111785 31 V 0.242522 0.752739 32 V 0.271818 1.069782 33 V 0.271825 1.069778 34 V 0.287018 1.027188 35 V 0.345601 1.607676 36 V 0.345627 1.607956 37 V 0.421067 1.588711 38 V 0.454972 1.253645 39 V 0.454974 1.253646 40 V 0.479092 1.517056 41 V 0.479133 1.516999 42 V 0.500836 1.391366 43 V 0.553019 2.133069 44 V 0.553040 2.133010 45 V 0.636756 3.007634 46 V 0.670098 2.913796 47 V 0.763869 2.073397 48 V 0.763942 2.073277 49 V 0.790181 2.857775 50 V 0.790195 2.857742 51 V 0.838013 2.552390 52 V 0.838018 2.552400 53 V 0.874257 1.928885 54 V 0.880273 2.876420 55 V 0.884972 2.844698 56 V 0.889105 2.602058 57 V 0.889108 2.602031 58 V 1.020899 2.261556 59 V 1.072190 2.407025 60 V 1.072206 2.407048 61 V 1.093472 2.039153 62 V 1.110825 2.632467 63 V 1.129032 2.032558 64 V 1.209572 2.101112 65 V 1.209578 2.101115 66 V 1.247109 2.313061 67 V 1.247128 2.313120 68 V 1.308547 2.291381 69 V 1.308548 2.291378 70 V 1.310339 2.176785 71 V 1.421680 2.745393 72 V 1.421722 2.745444 73 V 1.498519 2.514556 74 V 1.662683 3.325413 75 V 1.744708 3.159479 76 V 1.744718 3.159563 77 V 1.802628 3.023677 78 V 1.802650 3.023546 79 V 1.847947 2.817962 80 V 1.847949 2.817956 81 V 1.913975 2.886398 82 V 1.932765 3.310362 83 V 1.932779 3.310376 84 V 1.989058 3.270337 85 V 2.148711 3.311192 86 V 2.148712 3.311193 87 V 2.299214 3.603813 88 V 2.325156 3.124081 89 V 2.330680 3.547963 90 V 2.330693 3.547961 91 V 2.347313 3.141236 92 V 2.347315 3.141236 93 V 2.356554 3.796364 94 V 2.376924 3.711596 95 V 2.376928 3.711586 96 V 2.441119 3.419806 97 V 2.472436 3.627343 98 V 2.496157 3.784026 99 V 2.496174 3.783972 100 V 2.598340 3.553877 101 V 2.598347 3.553884 102 V 2.711184 4.140350 103 V 2.711190 4.140394 104 V 2.735242 3.729287 105 V 2.900513 4.501306 106 V 2.900516 4.501335 107 V 2.901292 4.661278 108 V 3.113252 4.563980 109 V 3.148196 4.609148 110 V 3.148198 4.609159 111 V 3.152352 5.005682 112 V 3.442156 5.692233 113 V 3.442169 5.692335 114 V 3.565715 6.696968 115 V 3.629112 7.638152 116 V 3.629127 7.638107 117 V 4.020275 7.867304 118 V 4.166169 9.795220 119 V 4.166188 9.795191 120 V 4.313014 8.870772 Total kinetic energy from orbitals= 2.403795254469D+02 Exact polarizability: 62.447 0.001 62.445 0.000 0.000 27.640 Approx polarizability: 84.829 0.000 84.827 0.000 0.000 40.290 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine Frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51156 4 H 1 py Ryd( 2p) 0.00053 3.09182 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73747 8 H 2 px Ryd( 2p) 0.00033 2.84137 9 H 2 py Ryd( 2p) 0.00010 2.52136 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00048 2.92657 14 H 3 py Ryd( 2p) 0.00040 2.67680 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.40039 19 H 4 py Ryd( 2p) 0.00042 2.96234 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56574 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00049 2.96693 24 H 5 py Ryd( 2p) 0.00039 2.63645 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00030 2.80234 29 H 6 py Ryd( 2p) 0.00013 2.56040 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38325 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59070 34 N 7 S Ryd( 4S) 0.00002 3.78951 35 N 7 px Val( 2p) 1.51116 -0.23594 36 N 7 px Ryd( 3p) 0.00207 1.25369 37 N 7 py Val( 2p) 1.57674 -0.26904 38 N 7 py Ryd( 3p) 0.00125 1.18185 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00031 2.67028 42 N 7 dxz Ryd( 3d) 0.00006 1.95248 43 N 7 dyz Ryd( 3d) 0.00005 1.97480 44 N 7 dx2y2 Ryd( 3d) 0.00022 2.60281 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59075 49 N 8 S Ryd( 4S) 0.00002 3.78946 50 N 8 px Val( 2p) 1.51917 -0.23998 51 N 8 px Ryd( 3p) 0.00197 1.24487 52 N 8 py Val( 2p) 1.56875 -0.26501 53 N 8 py Ryd( 3p) 0.00135 1.19064 54 N 8 pz Val( 2p) 1.62704 -0.22313 55 N 8 pz Ryd( 3p) 0.00005 0.82005 56 N 8 dxy Ryd( 3d) 0.00035 2.69653 57 N 8 dxz Ryd( 3d) 0.00006 1.95519 58 N 8 dyz Ryd( 3d) 0.00005 1.97209 59 N 8 dx2y2 Ryd( 3d) 0.00019 2.57655 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59072 64 N 9 S Ryd( 4S) 0.00002 3.78954 65 N 9 px Val( 2p) 1.60154 -0.28156 66 N 9 px Ryd( 3p) 0.00094 1.15472 67 N 9 py Val( 2p) 1.48637 -0.22343 68 N 9 py Ryd( 3p) 0.00237 1.28086 69 N 9 pz Val( 2p) 1.62704 -0.22313 70 N 9 pz Ryd( 3p) 0.00005 0.82008 71 N 9 dxy Ryd( 3d) 0.00014 2.54281 72 N 9 dxz Ryd( 3d) 0.00004 1.98324 73 N 9 dyz Ryd( 3d) 0.00007 1.94403 74 N 9 dx2y2 Ryd( 3d) 0.00039 2.73027 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77012 79 B 10 S Ryd( 4S) 0.00018 3.14040 80 B 10 px Val( 2p) 0.67987 0.19733 81 B 10 px Ryd( 3p) 0.00371 0.57258 82 B 10 py Val( 2p) 0.55922 0.19388 83 B 10 py Ryd( 3p) 0.00440 0.49853 84 B 10 pz Val( 2p) 0.37015 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44326 86 B 10 dxy Ryd( 3d) 0.00146 2.21524 87 B 10 dxz Ryd( 3d) 0.00074 1.52845 88 B 10 dyz Ryd( 3d) 0.00100 1.55922 89 B 10 dx2y2 Ryd( 3d) 0.00181 2.07154 90 B 10 dz2 Ryd( 3d) 0.00050 1.90434 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77014 94 B 11 S Ryd( 4S) 0.00018 3.14033 95 B 11 px Val( 2p) 0.47943 0.19160 96 B 11 px Ryd( 3p) 0.00486 0.44949 97 B 11 py Val( 2p) 0.75966 0.19961 98 B 11 py Ryd( 3p) 0.00325 0.62148 99 B 11 pz Val( 2p) 0.37018 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44318 101 B 11 dxy Ryd( 3d) 0.00190 2.03109 102 B 11 dxz Ryd( 3d) 0.00117 1.57960 103 B 11 dyz Ryd( 3d) 0.00057 1.50808 104 B 11 dx2y2 Ryd( 3d) 0.00137 2.25569 105 B 11 dz2 Ryd( 3d) 0.00050 1.90431 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77025 109 B 12 S Ryd( 4S) 0.00018 3.14025 110 B 12 px Val( 2p) 0.69933 0.19788 111 B 12 px Ryd( 3p) 0.00360 0.58450 112 B 12 py Val( 2p) 0.53976 0.19333 113 B 12 py Ryd( 3p) 0.00451 0.48654 114 B 12 pz Val( 2p) 0.37016 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44325 116 B 12 dxy Ryd( 3d) 0.00154 2.18383 117 B 12 dxz Ryd( 3d) 0.00070 1.52347 118 B 12 dyz Ryd( 3d) 0.00104 1.56421 119 B 12 dx2y2 Ryd( 3d) 0.00173 2.10294 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43199 0.00000 0.56573 0.00228 0.56801 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56574 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10240 1.99943 6.09820 0.00478 8.10240 N 8 -1.10242 1.99943 6.09821 0.00478 8.10242 N 9 -1.10241 1.99943 6.09821 0.00478 8.10241 B 10 0.74697 1.99917 2.23865 0.01520 4.25303 B 11 0.74695 1.99917 2.23868 0.01520 4.25305 B 12 0.74698 1.99917 2.23864 0.01520 4.25302 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 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 ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 9 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0012 -0.0295 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0352 -0.0005 0.8775 0.0130 0.0000 0.0000 0.0010 0.0000 0.0000 0.0121 0.0119 2. (1.98670) BD ( 1) H 2 - B 12 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0170 0.0089 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6993 -0.0238 -0.3672 0.0125 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0134 -0.0098 3. (1.98495) BD ( 1) H 3 - N 8 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0250 -0.0158 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7424 0.0110 0.4692 0.0070 0.0000 0.0000 0.0110 0.0000 0.0000 0.0052 -0.0119 4. (1.98670) BD ( 1) H 4 - B 11 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0008 -0.0192 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0316 0.0011 0.7892 -0.0269 0.0000 0.0000 -0.0019 0.0000 0.0000 -0.0235 -0.0098 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0261 0.0137 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7776 0.0116 -0.4083 -0.0061 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0069 0.0119 6. (1.98670) BD ( 1) H 6 - B 10 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0162 0.0102 0.0000 ( 45.97%) 0.6780* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6677 0.0227 -0.4220 0.0144 0.0000 0.0000 0.0213 0.0000 0.0000 0.0101 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0296 0.0140 0.7831 -0.0075 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0106 0.0377 -0.8256 -0.0438 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0452 0.0206 8. (1.98438) BD ( 1) N 7 - B 11 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6279 -0.0141 0.4689 0.0073 0.0000 0.0000 0.0069 0.0000 0.0000 0.0022 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6857 -0.0575 -0.4599 0.0062 0.0000 0.0000 0.0429 0.0000 0.0000 0.0141 -0.0206 9. (1.82092) BD ( 2) N 7 - B 11 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 -0.0017 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0461 -0.0405 0.0000 0.0000 10. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6634 0.0135 0.4172 0.0084 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0033 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7203 0.0568 -0.4036 0.0108 0.0000 0.0000 -0.0401 0.0000 0.0000 0.0208 -0.0206 11. (1.98438) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0922 -0.0134 0.7782 -0.0086 0.0000 0.0000 0.0015 0.0000 0.0000 0.0070 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0554 -0.0341 -0.8238 -0.0467 0.0000 0.0000 0.0092 0.0000 0.0000 0.0443 0.0206 12. (1.82090) BD ( 2) N 8 - B 12 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0036 -0.0029 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0120 0.0602 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 10 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7200 -0.0007 -0.3093 0.0159 0.0000 0.0000 0.0053 0.0000 0.0000 -0.0048 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7411 -0.0234 0.3639 0.0529 0.0000 0.0000 0.0337 0.0000 0.0000 -0.0301 0.0206 14. (1.82091) BD ( 2) N 9 - B 10 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0007 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0582 -0.0197 0.0000 0.0000 15. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6930 0.0005 0.3659 -0.0159 0.0000 0.0000 0.0060 0.0000 0.0000 0.0039 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7097 -0.0191 -0.4220 -0.0546 0.0000 0.0000 0.0381 0.0000 0.0000 0.0244 -0.0206 16. (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 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 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 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0047 -0.1195 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9992 0.0400 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.92( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0308 -0.0162 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1011 0.0639 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5343 0.8453 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.90( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0014 0.0348 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1059 0.0556 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4649 0.8854 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.91( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0294 -0.0186 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0035 -0.8514 0.0018 0.4472 0.0000 0.0000 0.2145 0.0000 0.0000 -0.1480 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.4628 0.0008 0.8811 0.0000 0.0000 -0.0556 0.0000 0.0000 -0.0805 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0045 -0.0303 0.0024 0.0158 0.0000 0.0000 -0.3123 0.0000 0.0000 0.2152 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 54. (0.00001) RY*( 9) N 7 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 55. (0.00001) RY*(10) N 7 s( 5.27%)p 0.01( 0.03%)d17.95( 94.69%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0033 0.8129 0.0021 0.5139 0.0000 0.0000 -0.2354 0.0000 0.0000 -0.1118 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.5318 0.0008 0.8412 0.0000 0.0000 0.0420 0.0000 0.0000 -0.0883 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 0.0043 0.0288 0.0027 0.0183 0.0000 0.0000 0.3425 0.0000 0.0000 0.1629 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.49%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d18.01( 94.71%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0002 0.0389 -0.0039 -0.9609 0.0000 0.0000 0.0208 0.0000 0.0000 0.2598 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0009 0.9944 0.0000 0.0403 0.0000 0.0000 -0.0975 0.0000 0.0000 0.0076 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0002 0.0012 -0.0050 -0.0341 0.0000 0.0000 -0.0302 0.0000 0.0000 -0.3781 -0.2087 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 74. (0.00001) RY*( 9) N 9 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 75. (0.00001) RY*(10) N 9 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0341 0.7557 0.0215 0.4778 0.0000 0.0000 0.3994 0.0000 0.0000 0.1897 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0437 -0.5326 -0.0692 0.8423 0.0000 0.0000 0.0057 0.0000 -0.0001 -0.0122 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0476 -0.0156 0.0000 -0.5414 0.8393 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0251 -0.1447 0.0159 -0.0915 0.0000 0.0000 0.2880 0.0000 0.0000 0.1370 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 -0.0001 0.0308 0.0097 -0.0487 -0.0154 0.0000 0.0000 0.4284 0.0000 0.0000 -0.9016 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0065 0.1145 -0.0041 0.0724 0.0000 0.0000 -0.3053 0.0000 0.0000 -0.1451 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.5025 0.3389 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0016 0.0358 -0.0403 -0.8934 0.0000 0.0000 -0.0353 0.0000 0.0000 -0.4408 -0.0480 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9958 -0.0033 0.0399 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0011 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0163 0.0000 0.9975 0.0493 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0012 -0.0068 -0.0297 0.1712 0.0000 0.0000 -0.0257 0.0000 0.0000 -0.3178 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0576 0.0182 0.0023 0.0008 0.0000 0.0000 0.9950 0.0000 0.0000 -0.0798 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0003 0.0054 0.0077 -0.1352 0.0000 0.0001 0.0270 0.0000 0.0000 0.3370 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0026 0.7954 0.0000 0.0427 -0.6046 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 94. (0.00000) RY*( 9) B 11 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0357 -0.7916 0.0187 0.4158 0.0000 0.0000 -0.3640 0.0000 0.0000 0.2510 -0.0479 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0380 0.4634 -0.0725 0.8823 0.0000 0.0000 -0.0076 0.0000 0.0001 -0.0111 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0167 0.0000 0.4560 0.8885 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0263 0.1517 0.0138 -0.0796 0.0000 0.0000 -0.2626 0.0000 0.0000 0.1808 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0003 0.0000 0.0268 0.0085 0.0510 0.0161 0.0000 0.0000 0.5666 0.0000 0.0000 0.8218 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0068 -0.1198 -0.0036 0.0629 0.0000 0.0002 0.2783 -0.0001 0.0000 -0.1919 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.7955 0.0000 0.5450 -0.2649 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.18( 0.22%)d99.99( 99.59%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0012 -0.0295 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0352 -0.0005 0.8775 0.0130 0.0000 0.0000 0.0010 0.0000 0.0000 0.0121 0.0119 107. (0.00614) BD*( 1) H 2 - B 12 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0170 -0.0089 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6993 0.0238 0.3672 -0.0125 0.0000 0.0000 0.0194 0.0000 0.0000 -0.0134 0.0098 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0250 -0.0158 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7424 0.0110 0.4692 0.0070 0.0000 0.0000 0.0110 0.0000 0.0000 0.0052 -0.0119 109. (0.00614) BD*( 1) H 4 - B 11 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0008 0.0192 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0316 -0.0011 -0.7892 0.0269 0.0000 0.0000 0.0019 0.0000 0.0000 0.0235 0.0098 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0261 0.0137 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7776 0.0116 -0.4083 -0.0061 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0069 0.0119 111. (0.00614) BD*( 1) H 6 - B 10 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0162 -0.0102 0.0000 ( 54.03%) -0.7351* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6677 -0.0227 0.4220 -0.0144 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0101 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0296 -0.0140 -0.7831 0.0075 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0106 -0.0377 0.8256 0.0438 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0452 -0.0206 113. (0.01539) BD*( 1) N 7 - B 11 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6279 0.0141 -0.4689 -0.0073 0.0000 0.0000 -0.0069 0.0000 0.0000 -0.0022 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.6857 0.0575 0.4599 -0.0062 0.0000 0.0000 -0.0429 0.0000 0.0000 -0.0141 0.0206 114. (0.17642) BD*( 2) N 7 - B 11 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0043 0.0017 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0461 0.0405 0.0000 0.0000 115. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6634 -0.0135 -0.4172 -0.0084 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0033 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7203 -0.0568 0.4036 -0.0108 0.0000 0.0000 0.0401 0.0000 0.0000 -0.0208 0.0206 116. (0.01539) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0922 0.0134 -0.7782 0.0086 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0070 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0554 0.0341 0.8238 0.0467 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0443 -0.0206 117. (0.17641) BD*( 2) N 8 - B 12 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0036 0.0029 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0120 -0.0602 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 10 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7200 0.0007 0.3093 -0.0159 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0048 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7411 0.0234 -0.3639 -0.0529 0.0000 0.0000 -0.0337 0.0000 0.0000 0.0301 -0.0206 119. (0.17640) BD*( 2) N 9 - B 10 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0007 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0582 0.0197 0.0000 0.0000 120. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6930 -0.0005 -0.3659 0.0159 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0039 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7097 0.0191 0.4220 0.0546 0.0000 0.0000 -0.0381 0.0000 0.0000 -0.0244 0.0206 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 270.9 90.0 266.8 4.1 90.0 93.2 2.3 8. BD ( 1) N 7 - B 11 90.0 33.7 90.0 37.8 4.1 90.0 211.4 2.3 9. BD ( 2) N 7 - B 11 90.0 33.7 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 11 90.0 150.9 90.0 146.8 4.1 90.0 333.2 2.3 11. BD ( 1) N 8 - B 12 90.0 273.7 90.0 277.8 4.1 90.0 91.4 2.3 12. BD ( 2) N 8 - B 12 90.0 273.7 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 10 90.0 153.7 90.0 157.8 4.1 90.0 331.4 2.3 14. BD ( 2) N 9 - B 10 90.0 153.7 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 12 90.0 30.9 90.0 26.8 4.1 90.0 213.2 2.3 114. BD*( 2) N 7 - B 11 90.0 33.7 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 273.7 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 10 90.0 153.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 12 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /113. BD*( 1) N 7 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 11 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /113. BD*( 1) N 7 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 /113. BD*( 1) N 7 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - B 10 /120. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 8. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 8. BD ( 1) N 7 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 8. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 8. BD ( 1) N 7 - B 11 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 8. BD ( 1) N 7 - B 11 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 9. BD ( 2) N 7 - B 11 / 39. RY*( 2) H 5 0.74 2.54 0.040 9. BD ( 2) N 7 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 9. BD ( 2) N 7 - B 11 / 82. RY*( 7) B 10 1.17 1.08 0.033 9. BD ( 2) N 7 - B 11 /114. BD*( 2) N 7 - B 11 0.72 0.33 0.014 9. BD ( 2) N 7 - B 11 /119. BD*( 2) N 9 - B 10 37.56 0.33 0.100 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 11 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /116. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 11 /120. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 11. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - B 11 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /113. BD*( 1) N 7 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 12. BD ( 2) N 8 - B 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 12. BD ( 2) N 8 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 12. BD ( 2) N 8 - B 12 /114. BD*( 2) N 7 - B 11 37.57 0.33 0.100 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 10 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /120. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 2) N 9 - B 10 / 23. RY*( 2) H 1 0.74 2.54 0.040 14. BD ( 2) N 9 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 14. BD ( 2) N 9 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 14. BD ( 2) N 9 - B 10 /117. BD*( 2) N 8 - B 12 37.56 0.33 0.100 14. BD ( 2) N 9 - B 10 /119. BD*( 2) N 9 - B 10 0.72 0.33 0.014 15. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 15. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 15. BD ( 1) N 9 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /113. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /120. BD*( 1) N 9 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /116. BD*( 1) N 8 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 114. BD*( 2) N 7 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 114. BD*( 2) N 7 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 119. BD*( 2) N 9 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 119. BD*( 2) N 9 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 9 1.98495 -0.61480 112(v),116(v),118(g),120(g) 76(v),96(v) 2. BD ( 1) H 2 - B 12 1.98670 -0.40394 115(v),118(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61481 113(v),120(v),116(g),115(g) 96(v),86(v) 4. BD ( 1) H 4 - B 11 1.98670 -0.40393 112(v),116(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61480 115(v),118(v),113(g),112(g) 76(v),86(v) 6. BD ( 1) H 6 - B 10 1.98670 -0.40394 120(v),113(v),66(v),46(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68869 113(g),106(v),110(g),109(v) 87(v),115(v) 8. BD ( 1) N 7 - B 11 1.98438 -0.68872 112(g),108(v),110(g),111(v) 77(v),118(v) 9. BD ( 2) N 7 - B 11 1.82092 -0.27139 119(v),82(v),78(v),39(v) 114(g) 10. BD ( 1) N 8 - B 11 1.98438 -0.68870 116(g),110(v),108(g),107(v) 97(v),120(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68872 115(g),106(v),108(g),109(v) 87(v),113(v) 12. BD ( 2) N 8 - B 12 1.82090 -0.27139 114(v),92(v),88(v),31(v) 117(g) 13. BD ( 1) N 9 - B 10 1.98438 -0.68872 120(g),110(v),106(g),107(v) 97(v),116(v) 14. BD ( 2) N 9 - B 10 1.82091 -0.27140 117(v),102(v),98(v),23(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98438 -0.68870 118(g),108(v),106(g),111(v) 77(v),112(v) 16. CR ( 1) N 7 1.99943 -14.13097 87(v),77(v),113(g),112(g) 17. CR ( 1) N 8 1.99943 -14.13097 97(v),87(v),116(g),115(g) 18. CR ( 1) N 9 1.99943 -14.13098 77(v),97(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65246 120(v),113(v),106(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65247 112(v),116(v),110(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65247 115(v),118(v),108(v),106(v) 22. RY*( 1) H 1 0.00102 0.69912 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51062 25. RY*( 4) H 1 0.00001 3.01238 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.84118 28. RY*( 3) H 2 0.00001 2.52121 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69913 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01236 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.40039 36. RY*( 3) H 4 0.00001 2.96201 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69913 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01237 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.80219 44. RY*( 3) H 6 0.00001 2.56021 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47220 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12774 49. RY*( 4) N 7 0.00009 1.25298 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.44001 53. RY*( 8) N 7 0.00000 1.51099 54. RY*( 9) N 7 0.00001 2.49147 55. RY*( 10) N 7 0.00001 2.22190 56. RY*( 1) N 8 0.00156 1.47219 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12738 59. RY*( 4) N 8 0.00009 1.25336 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44157 63. RY*( 8) N 8 0.00000 1.51060 64. RY*( 9) N 8 0.00001 2.48982 65. RY*( 10) N 8 0.00001 2.22233 66. RY*( 1) N 9 0.00156 1.47229 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12760 69. RY*( 4) N 9 0.00009 1.25368 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50495 72. RY*( 7) N 9 0.00002 3.43727 73. RY*( 8) N 9 0.00000 1.51030 74. RY*( 9) N 9 0.00001 2.49545 75. RY*( 10) N 9 0.00001 2.22081 76. RY*( 1) B 10 0.00332 0.91854 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57573 79. RY*( 4) B 10 0.00072 0.92297 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78011 82. RY*( 7) B 10 0.00012 0.81036 83. RY*( 8) B 10 0.00000 2.16665 84. RY*( 9) B 10 0.00000 1.14427 85. RY*( 10) B 10 0.00001 1.89132 86. RY*( 1) B 11 0.00332 0.91844 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92291 90. RY*( 5) B 11 0.00042 2.00894 91. RY*( 6) B 11 0.00021 2.78009 92. RY*( 7) B 11 0.00012 0.81026 93. RY*( 8) B 11 0.00000 1.14433 94. RY*( 9) B 11 0.00000 2.16897 95. RY*( 10) B 11 0.00001 1.88897 96. RY*( 1) B 12 0.00332 0.91843 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57569 99. RY*( 4) B 12 0.00072 0.92298 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78005 102. RY*( 7) B 12 0.00012 0.81017 103. RY*( 8) B 12 0.00000 2.16653 104. RY*( 9) B 12 0.00000 1.14450 105. RY*( 10) B 12 0.00001 1.89152 106. BD*( 1) H 1 - N 9 0.01234 0.49137 107. BD*( 1) H 2 - B 12 0.00614 0.50974 108. BD*( 1) H 3 - N 8 0.01234 0.49137 109. BD*( 1) H 4 - B 11 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49137 111. BD*( 1) H 6 - B 10 0.00614 0.50973 112. BD*( 1) N 7 - B 10 0.01539 0.50518 113. BD*( 1) N 7 - B 11 0.01539 0.50522 114. BD*( 2) N 7 - B 11 0.17642 0.06321 117(v),119(v),92(g),88(g) 115. BD*( 1) N 8 - B 11 0.01539 0.50518 116. BD*( 1) N 8 - B 12 0.01539 0.50522 117. BD*( 2) N 8 - B 12 0.17641 0.06322 119(v),114(v),102(g),98(g) 118. BD*( 1) N 9 - B 10 0.01539 0.50521 119. BD*( 2) N 9 - B 10 0.17640 0.06322 117(v),114(v),82(g),78(g) 120. BD*( 1) N 9 - B 12 0.01539 0.50518 ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.6718 -0.0008 -0.0004 -0.0001 9.9404 11.3052 Low frequencies --- 288.5908 290.4328 404.2362 Diagonal vibrational polarizability: 7.3601517 7.3611305 14.1343768 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 -- 288.5907 290.4327 404.2357 Red. masses -- 2.9272 2.9243 1.9255 Frc consts -- 0.1436 0.1453 0.1854 IR Inten -- 0.0000 0.0000 23.6273 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 2 1 0.00 0.00 0.64 0.00 0.00 -0.28 0.00 0.00 0.53 3 1 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.16 4 1 0.00 0.00 -0.08 0.00 0.00 0.69 0.00 0.00 0.53 5 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 6 1 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 0.00 0.53 7 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 8 7 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.13 9 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 10 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 11 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 12 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 4 5 6 A A A Frequencies -- 525.1603 525.2395 709.1515 Red. masses -- 6.4530 6.4503 1.1572 Frc consts -- 1.0486 1.0484 0.3429 IR Inten -- 0.6333 0.6392 0.0025 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.17 0.00 0.07 0.32 0.00 0.00 0.00 -0.03 2 1 -0.32 0.16 0.00 -0.11 -0.23 0.00 0.00 0.00 0.11 3 1 0.24 -0.03 0.00 0.21 0.24 0.00 0.00 0.00 0.71 4 1 -0.23 0.16 0.00 -0.11 -0.32 0.00 0.00 0.00 0.01 5 1 0.32 -0.16 0.00 0.08 0.16 0.00 0.00 0.00 -0.67 6 1 -0.27 0.08 0.00 -0.19 -0.27 0.00 0.00 0.00 -0.12 7 7 0.32 -0.17 0.00 -0.09 -0.16 0.00 0.00 0.00 0.06 8 7 0.08 0.23 0.00 0.31 0.09 0.00 0.00 0.00 -0.07 9 7 -0.15 -0.18 0.00 -0.10 0.32 0.00 0.00 0.00 0.00 10 5 -0.10 -0.19 0.00 -0.30 -0.11 0.00 0.00 0.00 0.05 11 5 0.11 0.18 0.00 0.08 -0.31 0.00 0.00 0.00 0.00 12 5 -0.32 0.17 0.00 0.07 0.11 0.00 0.00 0.00 -0.04 7 8 9 A A A Frequencies -- 711.0307 732.2625 864.4403 Red. masses -- 1.1575 1.2621 7.4063 Frc consts -- 0.3448 0.3987 3.2608 IR Inten -- 0.1759 59.6637 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.77 0.00 0.00 0.61 -0.02 0.41 0.00 2 1 0.00 0.00 0.07 0.00 0.00 0.08 -0.02 0.01 0.00 3 1 0.00 0.00 -0.40 0.00 0.00 0.54 -0.35 -0.22 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 -0.02 0.00 5 1 0.00 0.00 -0.46 0.00 0.00 0.54 0.36 -0.19 0.00 6 1 0.00 0.00 0.06 0.00 0.00 0.09 0.02 0.01 0.00 7 7 0.00 0.00 0.04 0.00 0.00 0.02 0.36 -0.19 0.00 8 7 0.00 0.00 0.03 0.00 0.00 0.03 -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 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 927.4273 927.7740 936.9728 Red. masses -- 1.4794 1.4800 1.4551 Frc consts -- 0.7497 0.7506 0.7527 IR Inten -- 0.0313 0.0037 236.1314 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.28 2 1 0.00 0.00 0.76 0.00 0.00 -0.16 0.00 0.00 0.49 3 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.27 4 1 0.00 0.00 -0.23 0.00 0.00 0.74 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.28 6 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 0.50 7 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 9 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 -0.10 11 5 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.3958 944.7691 944.9073 Red. masses -- 1.6480 1.7063 5.0829 Frc consts -- 0.8660 0.8974 2.6739 IR Inten -- 0.0041 0.0039 0.0002 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.06 0.00 -0.24 -0.07 0.00 -0.10 -0.02 0.00 2 1 0.30 0.63 0.00 0.22 0.02 0.00 -0.28 0.18 0.00 3 1 -0.13 0.05 0.00 -0.13 0.27 0.00 -0.06 0.10 0.00 4 1 0.46 -0.09 0.00 -0.53 -0.06 0.00 -0.21 -0.43 0.00 5 1 0.13 0.29 0.00 0.11 0.01 0.00 0.05 -0.01 0.00 6 1 -0.23 0.14 0.00 -0.36 0.55 0.00 0.21 0.43 0.00 7 7 0.01 0.05 0.00 0.08 -0.03 0.00 0.02 -0.01 0.00 8 7 -0.08 -0.03 0.00 0.00 0.05 0.00 0.01 0.03 0.00 9 7 0.03 -0.07 0.00 -0.03 -0.06 0.00 -0.01 -0.03 0.00 10 5 -0.12 -0.03 0.00 -0.06 0.08 0.00 0.30 0.24 0.00 11 5 0.07 -0.10 0.00 -0.08 -0.04 0.00 -0.02 -0.40 0.00 12 5 0.03 0.11 0.00 0.17 -0.07 0.00 -0.27 0.15 0.00 16 17 18 A A A Frequencies -- 1051.9034 1080.5402 1080.8378 Red. masses -- 1.0306 1.2594 1.2602 Frc consts -- 0.6719 0.8663 0.8674 IR Inten -- 0.0000 0.1974 0.1991 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.01 0.00 0.31 -0.02 0.00 0.53 0.04 0.00 2 1 -0.23 -0.43 0.00 -0.24 -0.46 0.00 -0.05 0.02 0.00 3 1 -0.16 0.25 0.00 -0.19 0.25 0.00 0.27 -0.46 0.00 4 1 0.49 0.02 0.00 -0.25 -0.06 0.00 -0.45 0.01 0.00 5 1 -0.14 -0.27 0.00 0.29 0.55 0.00 -0.03 0.02 0.00 6 1 -0.26 0.42 0.00 0.10 -0.24 0.00 -0.26 0.37 0.00 7 7 -0.01 -0.02 0.00 0.04 0.08 0.00 -0.03 0.02 0.00 8 7 -0.01 0.02 0.00 -0.05 0.02 0.00 0.03 -0.08 0.00 9 7 0.02 0.00 0.00 0.05 -0.03 0.00 0.08 0.02 0.00 10 5 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.03 0.00 0.00 11 5 -0.01 0.00 0.00 -0.01 -0.05 0.00 -0.02 0.03 0.00 12 5 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.05 0.02 0.00 19 20 21 A A A Frequencies -- 1245.2692 1314.1127 1399.9792 Red. masses -- 4.3366 1.4689 1.9469 Frc consts -- 3.9621 1.4945 2.2483 IR Inten -- 0.0001 0.0003 10.9158 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.02 0.00 0.51 0.02 0.00 0.43 0.08 0.00 2 1 0.13 0.25 0.00 0.11 0.22 0.00 0.23 0.38 0.00 3 1 -0.21 0.33 0.00 -0.27 0.43 0.00 -0.01 0.18 0.00 4 1 -0.29 -0.01 0.00 -0.25 -0.01 0.00 0.33 0.09 0.00 5 1 -0.18 -0.34 0.00 -0.24 -0.45 0.00 0.29 0.51 0.00 6 1 0.15 -0.24 0.00 0.13 -0.21 0.00 0.02 0.15 0.00 7 7 -0.07 -0.13 0.00 0.05 0.10 0.00 -0.01 -0.07 0.00 8 7 -0.08 0.12 0.00 0.06 -0.09 0.00 0.08 0.03 0.00 9 7 0.15 0.01 0.00 -0.11 0.00 0.00 -0.05 0.06 0.00 10 5 -0.15 0.24 0.00 0.01 -0.01 0.00 0.09 0.00 0.00 11 5 0.29 0.01 0.00 -0.01 0.00 0.00 -0.15 0.05 0.00 12 5 -0.13 -0.26 0.00 0.01 0.01 0.00 -0.07 -0.18 0.00 22 23 24 A A A Frequencies -- 1400.4435 1492.0346 1492.3550 Red. masses -- 1.9491 4.2303 4.2278 Frc consts -- 2.2523 5.5486 5.5477 IR Inten -- 10.9305 493.9097 493.9060 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.05 0.00 -0.36 0.06 0.00 -0.49 -0.07 0.00 2 1 0.03 -0.16 0.00 0.10 0.23 0.00 -0.19 0.07 0.00 3 1 0.33 -0.49 0.00 0.21 -0.17 0.00 -0.26 0.49 0.00 4 1 0.33 -0.06 0.00 0.15 -0.16 0.00 0.20 0.12 0.00 5 1 0.00 -0.18 0.00 -0.27 -0.54 0.00 0.11 0.01 0.00 6 1 0.26 -0.37 0.00 -0.21 -0.01 0.00 0.05 -0.23 0.00 7 7 0.08 -0.02 0.00 0.14 0.24 0.00 0.07 -0.07 0.00 8 7 -0.02 0.07 0.00 0.01 0.14 0.00 0.17 -0.20 0.00 9 7 -0.05 -0.06 0.00 0.16 0.08 0.00 0.23 -0.05 0.00 10 5 -0.09 0.18 0.00 -0.07 -0.18 0.00 -0.19 0.17 0.00 11 5 -0.14 -0.06 0.00 -0.15 -0.15 0.00 -0.22 0.09 0.00 12 5 0.09 0.01 0.00 -0.14 -0.23 0.00 -0.14 0.10 0.00 25 26 27 A A A Frequencies -- 2640.9059 2641.1053 2650.9227 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5148 4.5154 4.5583 IR Inten -- 283.5273 283.5394 0.0558 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 2 1 0.26 -0.14 0.00 0.66 -0.35 0.00 0.52 -0.27 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 4 1 -0.02 0.49 0.00 0.02 -0.65 0.00 -0.02 0.58 0.00 5 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 6 1 0.69 0.43 0.00 0.09 0.06 0.00 -0.48 -0.30 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.05 0.03 0.00 11 5 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 12 5 -0.02 0.01 0.00 -0.06 0.03 0.00 -0.05 0.03 0.00 28 29 30 A A A Frequencies -- 3641.1733 3642.8695 3643.2330 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4114 8.4140 8.4157 IR Inten -- 0.7000 39.4264 39.2882 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.57 0.00 -0.03 0.68 0.00 -0.02 0.46 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.40 -0.25 0.00 -0.15 -0.10 0.00 0.72 0.46 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.59 -0.31 0.00 -0.63 0.33 0.00 0.20 -0.10 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.01 0.01 0.00 8 7 0.03 0.02 0.00 0.01 0.01 0.00 -0.05 -0.03 0.00 9 7 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55789 342.56035 685.11824 X 0.99857 0.05343 0.00000 Y -0.05343 0.99857 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26843 5.26839 2.63420 Zero-point vibrational energy 245799.5 (Joules/Mol) 58.74750 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.22 417.87 581.60 755.59 755.70 (Kelvin) 1020.31 1023.01 1053.56 1243.74 1334.36 1334.86 1348.09 1358.77 1359.31 1359.51 1513.45 1554.65 1555.08 1791.66 1890.71 2014.26 2014.92 2146.70 2147.16 3799.67 3799.96 3814.08 5238.83 5241.27 5241.79 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099775 Thermal correction to Gibbs Free Energy= 0.065494 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584822 Sum of electronic and thermal Free Energies= -242.619104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.445 72.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.483 7.169 Vibration 1 0.685 1.695 1.482 Vibration 2 0.686 1.692 1.471 Vibration 3 0.769 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 0.749849D-30 -30.125026 -69.365436 Total V=0 0.865248D+13 12.937141 29.788867 Vib (Bot) 0.257425D-42 -42.589349 -98.065601 Vib (Bot) 1 0.663154D+00 -0.178386 -0.410749 Vib (Bot) 2 0.658287D+00 -0.181584 -0.418114 Vib (Bot) 3 0.439551D+00 -0.356991 -0.822002 Vib (Bot) 4 0.305904D+00 -0.514414 -1.184483 Vib (Bot) 5 0.305836D+00 -0.514512 -1.184707 Vib (V=0) 0.297042D+01 0.472817 1.088702 Vib (V=0) 1 0.133053D+01 0.124023 0.285574 Vib (V=0) 2 0.132665D+01 0.122755 0.282653 Vib (V=0) 3 0.116574D+01 0.066600 0.153353 Vib (V=0) 4 0.108615D+01 0.035892 0.082644 Vib (V=0) 5 0.108612D+01 0.035877 0.082611 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006702 -0.000046069 0.000000185 2 1 -0.000079012 0.000041305 -0.000001109 3 1 0.000036508 0.000022137 -0.000000102 4 1 0.000003443 -0.000088768 -0.000000655 5 1 -0.000036288 0.000019548 0.000000240 6 1 0.000073395 0.000048190 0.000000024 7 7 0.000015516 0.000026554 0.000000562 8 7 -0.000051720 -0.000047042 -0.000001953 9 7 0.000000548 0.000026716 -0.000000828 10 5 -0.000155058 -0.000125948 -0.000001418 11 5 -0.000014835 0.000200945 0.000001391 12 5 0.000200801 -0.000077569 0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200945 RMS 0.000067217 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 0.00866 0.01375 0.02653 0.03930 Eigenvalues --- 0.03932 0.04350 0.04712 0.04730 0.05458 Eigenvalues --- 0.05462 0.08140 0.08145 0.13846 0.16550 Eigenvalues --- 0.16600 0.17013 0.17468 0.22387 0.32872 Eigenvalues --- 0.32892 0.59997 0.60013 0.71554 0.74210 Eigenvalues --- 0.99779 0.99836 1.15114 1.15142 1.15362 Angle between quadratic step and forces= 33.84 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000002 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.19253 0.00001 0.00000 0.00005 0.00005 -0.19249 Y1 4.56762 -0.00005 0.00000 -0.00016 -0.00016 4.56746 Z1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 X2 -4.43156 -0.00008 0.00000 0.00003 0.00003 -4.43154 Y2 2.31550 0.00004 0.00000 0.00006 0.00006 2.31556 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X3 -3.85940 0.00004 0.00000 -0.00003 -0.00004 -3.85944 Y3 -2.45057 0.00002 0.00000 -0.00003 -0.00003 -2.45060 Z3 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 0.21048 0.00000 0.00000 0.00012 0.00011 0.21059 Y4 -4.99559 -0.00009 0.00000 -0.00005 -0.00006 -4.99564 Z4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 X5 4.05195 -0.00004 0.00000 -0.00021 -0.00021 4.05174 Y5 -2.11708 0.00002 0.00000 0.00012 0.00011 -2.11697 Z5 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 X6 4.22106 0.00007 0.00000 0.00014 0.00013 4.22119 Y6 2.68010 0.00005 0.00000 0.00011 0.00010 2.68020 Z6 0.00006 0.00000 0.00000 -0.00006 -0.00005 0.00001 X7 2.36072 0.00002 0.00000 -0.00009 -0.00010 2.36062 Y7 -1.23347 0.00003 0.00000 0.00013 0.00013 -1.23334 Z7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 X8 -2.24857 -0.00005 0.00000 -0.00011 -0.00012 -2.24869 Y8 -1.42769 -0.00005 0.00000 -0.00011 -0.00011 -1.42780 Z8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X9 -0.11214 0.00000 0.00000 0.00006 0.00006 -0.11208 Y9 2.66116 0.00003 0.00000 -0.00005 -0.00005 2.66111 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.31474 -0.00016 0.00000 -0.00016 -0.00017 2.31457 Y10 1.46975 -0.00013 0.00000 -0.00013 -0.00013 1.46962 Z10 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 X11 0.11547 -0.00001 0.00000 -0.00007 -0.00008 0.11539 Y11 -2.73948 0.00020 0.00000 0.00032 0.00032 -2.73916 Z11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X12 -2.43021 0.00020 0.00000 0.00035 0.00035 -2.42986 Y12 1.26974 -0.00008 0.00000 -0.00018 -0.00018 1.26957 Z12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.202582D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RB3LYP|6-31G(d,p)|B3H6N3|CAI15|24- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Borazine Frequency and MOs||0,1|H,-0.101884,2.417083,-0.000001|H,-2.34 5083,1.22531,-0.000007|H,-2.042308,-1.296787,0.000018|H,0.111379,-2.64 355,0.000015|H,2.1442,-1.120311,-0.000015|H,2.23369,1.418247,0.000032| N,1.249237,-0.652726,-0.000012|N,-1.189894,-0.755503,0.00001|N,-0.0593 42,1.408226,0.|B,1.224908,0.777758,0.000012|B,0.061105,-1.449672,-0.00 0002|B,-1.286013,0.671919,-0.000015||Version=EM64W-G09RevD.01|State=1- A|HF=-242.6845975|RMSD=2.878e-009|RMSF=6.722e-005|ZeroPoint=0.0936201| Thermal=0.0988309|Dipole=0.0000054,0.0000683,-0.00001|DipoleDeriv=0.18 19378,0.0022671,-0.000001,0.0022957,0.1273375,-0.0000002,-0.0000035,0. 0000007,0.2574511,-0.313668,0.0956016,-0.0000025,0.0955972,-0.1806115, 0.0000012,0.0000039,-0.000002,-0.1248935,0.1429991,-0.0247951,0.000000 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THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 11:47:01 2018.