Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6004. 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 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rkf16\2nd year labs\Inorganic comp\Borazine\rkf_bor_fr e.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; ------- bor_fre ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13006 -1.5696 0.00002 H 0.26902 -2.40422 0.00002 H 2.42434 -1.05989 0.0001 H 1.94761 1.4351 0.00002 H -0.29428 2.62948 -0.00005 H -2.21664 0.96913 0.00002 B -0.16136 1.44196 -0.00002 B 1.32946 -0.58125 0.00002 B -1.1681 -0.86072 0. N 1.1347 0.83613 -0.00001 N -1.29146 0.56461 0.00003 N 0.15676 -1.40073 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130056 -1.569595 0.000021 2 1 0 0.269017 -2.404219 0.000022 3 1 0 2.424344 -1.059893 0.000102 4 1 0 1.947609 1.435100 0.000021 5 1 0 -0.294281 2.629480 -0.000047 6 1 0 -2.216640 0.969128 0.000019 7 5 0 -0.161358 1.441959 -0.000015 8 5 0 1.329461 -0.581248 0.000024 9 5 0 -1.168100 -0.860719 0.000004 10 7 0 1.134698 0.836126 -0.000012 11 7 0 -1.291458 0.564606 0.000026 12 7 0 0.156759 -1.400728 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065130 4.190232 2.540131 0.000000 5 H 4.582827 5.065119 4.582837 2.540200 0.000000 6 H 2.540199 4.190222 5.065142 4.190239 2.540125 7 B 3.597948 3.870182 3.597933 2.108978 1.194937 8 B 3.597928 2.108972 1.194935 2.108973 3.597959 9 B 1.194933 2.108957 3.597961 3.870197 3.597923 10 N 4.055381 3.353989 2.293049 1.009750 2.293055 11 N 2.293046 3.353954 4.055389 3.354000 2.293047 12 N 2.293041 1.009750 2.293057 3.353962 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 3.870206 2.513147 0.000000 9 B 2.108975 2.513137 2.513148 0.000000 10 N 3.353976 1.430662 1.430693 2.860448 0.000000 11 N 1.009752 1.430690 2.860454 1.430653 2.441302 12 N 3.353989 2.860431 1.430656 1.430686 2.441287 11 12 11 N 0.000000 12 N 2.441285 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 -2.142093 -1.553127 0.000021 2 1 0 0.250474 -2.406221 0.000022 3 1 0 2.416101 -1.078551 0.000102 4 1 0 1.958615 1.420043 0.000021 5 1 0 -0.274001 2.631671 -0.000047 6 1 0 -2.209103 0.986188 0.000019 7 5 0 -0.150237 1.443160 -0.000015 8 5 0 1.324941 -0.591480 0.000024 9 5 0 -1.174701 -0.851688 0.000004 10 7 0 1.141110 0.827354 -0.000012 11 7 0 -1.287067 0.574546 0.000026 12 7 0 0.145956 -1.401895 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684377 5.2683772 2.6342037 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 197.7427499270 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) = -242.684588920 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 2.77D+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 2.97D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.86D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.48D-05. 27 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.69D-14 3.91D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 210 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 -14.31545 -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 -0.36129 -0.31995 -0.31994 -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 0.16903 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76396 0.79018 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88027 0.88492 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11080 1.12903 1.20958 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31031 1.42170 Alpha virt. eigenvalues -- 1.42172 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80266 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98900 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90128 3.11325 3.14819 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56570 3.62910 3.62912 Alpha virt. eigenvalues -- 4.02025 4.16617 4.16617 4.31297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31545 -6.74680 -6.74679 1 1 H 1S 0.00001 0.00000 0.00001 -0.00044 -0.00031 2 2S 0.00002 0.00004 0.00004 0.00392 0.00123 3 3PX -0.00002 0.00000 -0.00001 -0.00003 -0.00003 4 3PY 0.00000 0.00000 -0.00002 -0.00005 0.00008 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00008 0.00003 -0.00021 -0.00009 7 2S -0.00040 -0.00020 -0.00010 0.00030 -0.00024 8 3PX 0.00001 0.00000 0.00000 0.00016 -0.00034 9 3PY -0.00010 -0.00002 0.00001 0.00027 -0.00013 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00078 0.00034 12 2S 0.00002 0.00004 0.00003 0.00372 0.00162 13 3PX 0.00001 0.00002 0.00000 -0.00004 0.00015 14 3PY 0.00000 -0.00001 0.00000 0.00002 -0.00004 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00006 0.00021 0.00003 -0.00020 -0.00008 17 2S 0.00009 -0.00043 -0.00010 0.00034 -0.00001 18 3PX -0.00004 0.00007 -0.00001 -0.00014 -0.00033 19 3PY -0.00002 0.00005 -0.00001 -0.00029 0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00050 -0.00061 22 2S 0.00001 0.00004 0.00004 0.00389 0.00105 23 3PX 0.00000 -0.00001 0.00000 0.00003 -0.00005 24 3PY -0.00001 0.00001 0.00002 0.00004 -0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00022 -0.00005 27 2S -0.00002 -0.00003 -0.00045 0.00008 0.00050 28 3PX 0.00002 0.00003 -0.00009 0.00015 0.00033 29 3PY 0.00000 -0.00002 0.00004 -0.00003 0.00003 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.43773 0.75325 32 2S -0.00004 0.00015 0.00019 0.02504 0.04293 33 2PX -0.00010 0.00038 -0.00028 0.00010 0.00022 34 2PY 0.00005 -0.00017 -0.00029 -0.00133 -0.00145 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00026 -0.00040 -0.00054 -0.00312 -0.00833 37 3PX 0.00009 -0.00027 0.00022 0.00028 0.00056 38 3PY -0.00011 0.00004 0.00013 -0.00566 0.00036 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00009 0.00021 0.00021 -0.00370 -0.00650 41 4YY -0.00001 0.00002 0.00009 -0.00325 -0.00684 42 4ZZ 0.00002 -0.00004 -0.00006 -0.00448 -0.00777 43 4XY 0.00004 -0.00015 0.00017 -0.00020 0.00033 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00001 0.00000 0.81807 -0.54996 47 2S 0.00011 0.00022 0.00005 0.04670 -0.03127 48 2PX -0.00031 -0.00018 -0.00006 -0.00180 0.00065 49 2PY -0.00034 0.00031 0.00003 0.00080 -0.00032 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00031 -0.00065 0.00000 -0.00769 0.00734 52 3PX 0.00020 0.00007 -0.00006 -0.00392 -0.00418 53 3PY 0.00027 -0.00020 0.00002 0.00169 0.00156 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00018 0.00004 0.00001 -0.00691 0.00538 56 4YY -0.00002 0.00031 0.00003 -0.00695 0.00495 57 4ZZ -0.00003 -0.00007 0.00000 -0.00841 0.00570 58 4XY 0.00018 0.00002 0.00001 -0.00007 -0.00047 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00001 0.00001 0.35352 0.34021 62 2S 0.00015 0.00006 0.00019 0.02025 0.01941 63 2PX 0.00036 0.00015 0.00002 0.00095 0.00069 64 2PY -0.00015 -0.00007 0.00041 0.00072 0.00037 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00048 -0.00004 -0.00053 -0.00210 -0.00337 67 3PX -0.00025 -0.00002 0.00005 0.00468 0.00149 68 3PY 0.00013 0.00012 -0.00026 0.00371 0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00023 0.00008 0.00000 -0.00252 -0.00326 71 4YY 0.00002 -0.00002 0.00030 -0.00290 -0.00258 72 4ZZ -0.00005 -0.00001 -0.00006 -0.00361 -0.00350 73 4XY -0.00013 -0.00004 -0.00005 0.00029 0.00011 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 N 1S -0.32699 0.93349 0.08317 -0.00013 0.00003 77 2S -0.01143 0.03277 0.00297 0.00088 0.00034 78 2PX -0.00013 0.00034 0.00002 -0.00027 -0.00022 79 2PY -0.00009 0.00025 0.00001 -0.00028 0.00015 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00153 0.00414 0.00028 -0.00775 -0.00294 82 3PX 0.00008 -0.00001 0.00010 0.00337 0.00286 83 3PY 0.00008 0.00000 0.00005 0.00350 -0.00156 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00277 -0.00798 -0.00077 0.00001 0.00040 86 4YY 0.00278 -0.00807 -0.00073 0.00028 -0.00011 87 4ZZ 0.00281 -0.00795 -0.00068 0.00063 0.00020 88 4XY -0.00007 0.00013 0.00000 -0.00018 -0.00014 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 N 1S -0.03981 -0.10184 0.98655 0.00003 -0.00028 92 2S -0.00137 -0.00351 0.03463 0.00096 0.00017 93 2PX 0.00002 0.00006 -0.00041 0.00029 0.00024 94 2PY -0.00001 -0.00003 0.00018 -0.00011 -0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00023 -0.00056 0.00438 -0.00843 -0.00164 97 3PX -0.00005 -0.00013 0.00001 -0.00403 -0.00245 98 3PY 0.00005 0.00005 -0.00001 0.00159 0.00007 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00033 0.00080 -0.00839 0.00028 -0.00029 101 4YY 0.00031 0.00086 -0.00856 0.00042 -0.00020 102 4ZZ 0.00035 0.00090 -0.00840 0.00060 0.00025 103 4XY 0.00003 0.00002 -0.00011 0.00012 0.00021 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.93634 0.32167 0.07100 -0.00010 0.00018 107 2S 0.03284 0.01133 0.00255 0.00089 0.00041 108 2PX 0.00004 0.00001 0.00000 0.00005 -0.00017 109 2PY -0.00043 -0.00014 -0.00002 0.00037 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00420 0.00136 0.00023 -0.00787 -0.00354 112 3PX 0.00000 -0.00001 0.00003 -0.00056 0.00211 113 3PY 0.00007 -0.00008 -0.00011 -0.00479 -0.00079 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00815 -0.00281 -0.00064 0.00034 0.00034 116 4YY -0.00790 -0.00277 -0.00065 0.00002 0.00031 117 4ZZ -0.00799 -0.00272 -0.00058 0.00063 0.00017 118 4XY -0.00002 -0.00003 0.00002 0.00016 -0.00022 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 -0.00066 0.01313 0.00962 0.00971 -0.01442 2 2S 0.00030 -0.00101 -0.00141 -0.00145 -0.00449 3 3PX 0.00014 0.00146 0.00192 0.00052 -0.00178 4 3PY 0.00007 0.00106 -0.00010 0.00185 -0.00129 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00002 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0.03064 59 4XZ 0.00729 60 4YZ 0.01452 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.63007 64 2PY 0.61570 65 2PZ 0.25164 66 3S 0.24543 67 3PX 0.09152 68 3PY 0.06673 69 3PZ 0.16725 70 4XX 0.02693 71 4YY 0.02898 72 4ZZ -0.02133 73 4XY 0.02911 74 4XZ 0.00922 75 4YZ 0.01259 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.83455 79 2PY 0.85963 80 2PZ 0.86380 81 3S 0.79866 82 3PX 0.34500 83 3PY 0.34041 84 3PZ 0.68628 85 4XX -0.00575 86 4YY -0.00551 87 4ZZ -0.01870 88 4XY 0.00761 89 4XZ 0.00075 90 4YZ 0.00093 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82016 94 2PY 0.87403 95 2PZ 0.86381 96 3S 0.79872 97 3PX 0.34765 98 3PY 0.33778 99 3PZ 0.68627 100 4XX -0.00500 101 4YY -0.00449 102 4ZZ -0.01870 103 4XY 0.00584 104 4XZ 0.00065 105 4YZ 0.00104 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.88657 109 2PY 0.80762 110 2PZ 0.86380 111 3S 0.79867 112 3PX 0.33548 113 3PY 0.34996 114 3PZ 0.68628 115 4XX -0.00307 116 4YY -0.00382 117 4ZZ -0.01870 118 4XY 0.00324 119 4XZ 0.00113 120 4YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779593 -0.003445 -0.000098 0.000008 -0.000098 -0.003443 2 H -0.003445 0.455283 -0.003445 -0.000108 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779564 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003445 0.455284 -0.003445 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779572 -0.003444 6 H -0.003443 -0.000108 0.000008 -0.000108 -0.003444 0.455301 7 B 0.002907 0.000834 0.002906 -0.030039 0.383126 -0.030045 8 B 0.002909 -0.030042 0.383126 -0.030040 0.002907 0.000833 9 B 0.383115 -0.030034 0.002907 0.000833 0.002907 -0.030032 10 N -0.000062 0.002242 -0.037321 0.356184 -0.037321 0.002241 11 N -0.037336 0.002242 -0.000062 0.002242 -0.037328 0.356176 12 N -0.037332 0.356181 -0.037318 0.002242 -0.000062 0.002241 7 8 9 10 11 12 1 H 0.002907 0.002909 0.383115 -0.000062 -0.037336 -0.037332 2 H 0.000834 -0.030042 -0.030034 0.002242 0.002242 0.356181 3 H 0.002906 0.383126 0.002907 -0.037321 -0.000062 -0.037318 4 H -0.030039 -0.030040 0.000833 0.356184 0.002242 0.002242 5 H 0.383126 0.002907 0.002907 -0.037321 -0.037328 -0.000062 6 H -0.030045 0.000833 -0.030032 0.002241 0.356176 0.002241 7 B 3.477647 -0.009051 -0.009069 0.460203 0.460170 -0.017050 8 B -0.009051 3.477672 -0.009054 0.460168 -0.017057 0.460205 9 B -0.009069 -0.009054 3.477535 -0.017040 0.460141 0.460183 10 N 0.460203 0.460168 -0.017040 6.335083 -0.026616 -0.026628 11 N 0.460170 -0.017057 0.460141 -0.026616 6.335219 -0.026593 12 N -0.017050 0.460205 0.460183 -0.026628 -0.026593 6.335089 Mulliken charges: 1 1 H -0.086718 2 H 0.250393 3 H -0.086724 4 H 0.250390 5 H -0.086723 6 H 0.250379 7 B 0.307460 8 B 0.307422 9 B 0.307608 10 N -0.471134 11 N -0.471197 12 N -0.471157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220737 8 B 0.220699 9 B 0.220891 10 N -0.220744 11 N -0.220818 12 N -0.220764 APT charges: 1 1 H -0.206422 2 H 0.188912 3 H -0.206373 4 H 0.188873 5 H -0.206380 6 H 0.188837 7 B 0.837976 8 B 0.838073 9 B 0.837902 10 N -0.820422 11 N -0.820440 12 N -0.820537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631596 8 B 0.631701 9 B 0.631480 10 N -0.631549 11 N -0.631603 12 N -0.631625 Electronic spatial extent (au): = 476.2634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2434 ZZ= -36.8215 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1926 ZZ= -2.3854 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4062 YYY= -13.7011 ZZZ= 0.0000 XYY= 4.4062 XXY= 13.7003 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.0002 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8724 YYYY= -303.8711 ZZZZ= -36.6050 XXXY= 0.0010 XXXZ= -0.0005 YYYX= 0.0014 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2908 XXZZ= -61.7556 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0003 N-N= 1.977427499270D+02 E-N=-9.594878243885D+02 KE= 2.403795705879D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954824 2 O -14.315467 21.954801 3 O -14.315455 21.954802 4 O -6.746800 10.796436 5 O -6.746793 10.795099 6 O -6.746789 10.794968 7 O -0.888513 1.824994 8 O -0.835119 1.979204 9 O -0.835115 1.979202 10 O -0.551317 1.276446 11 O -0.524546 1.473061 12 O -0.524542 1.473056 13 O -0.433996 1.481277 14 O -0.433994 1.481268 15 O -0.431973 1.596568 16 O -0.386487 0.902873 17 O -0.361290 1.143152 18 O -0.319949 1.188442 19 O -0.319944 1.188446 20 O -0.275907 1.475421 21 O -0.275902 1.475447 22 V 0.024218 1.052946 23 V 0.024221 1.052964 24 V 0.089519 1.039863 25 V 0.118238 1.085623 26 V 0.118244 1.085618 27 V 0.124960 1.392420 28 V 0.169029 1.092015 29 V 0.196426 1.111780 30 V 0.196434 1.111788 31 V 0.242525 0.752742 32 V 0.271821 1.069779 33 V 0.271826 1.069790 34 V 0.287052 1.027212 35 V 0.345598 1.607697 36 V 0.345639 1.608001 37 V 0.421067 1.588716 38 V 0.454975 1.253643 39 V 0.454977 1.253644 40 V 0.479107 1.517041 41 V 0.479135 1.517001 42 V 0.500843 1.391423 43 V 0.553022 2.133052 44 V 0.553038 2.133009 45 V 0.636759 3.007618 46 V 0.670100 2.913793 47 V 0.763869 2.073326 48 V 0.763963 2.073194 49 V 0.790178 2.857777 50 V 0.790185 2.857755 51 V 0.838014 2.552463 52 V 0.838017 2.552465 53 V 0.874279 1.927971 54 V 0.880273 2.876444 55 V 0.884923 2.845465 56 V 0.889107 2.602023 57 V 0.889110 2.602063 58 V 1.020899 2.261559 59 V 1.072192 2.407062 60 V 1.072199 2.407026 61 V 1.093473 2.039153 62 V 1.110801 2.632563 63 V 1.129033 2.032558 64 V 1.209575 2.101113 65 V 1.209579 2.101115 66 V 1.247112 2.313085 67 V 1.247129 2.313125 68 V 1.308548 2.291376 69 V 1.308551 2.291379 70 V 1.310311 2.176783 71 V 1.421701 2.745390 72 V 1.421720 2.745347 73 V 1.498519 2.514548 74 V 1.662684 3.325410 75 V 1.744712 3.159475 76 V 1.744718 3.159570 77 V 1.802626 3.023676 78 V 1.802664 3.023544 79 V 1.847949 2.817955 80 V 1.847951 2.817963 81 V 1.913975 2.886400 82 V 1.932762 3.310361 83 V 1.932774 3.310367 84 V 1.989002 3.270316 85 V 2.148711 3.311190 86 V 2.148714 3.311195 87 V 2.299214 3.603816 88 V 2.325158 3.124082 89 V 2.330689 3.547962 90 V 2.330693 3.547960 91 V 2.347314 3.141236 92 V 2.347316 3.141238 93 V 2.356553 3.796372 94 V 2.376922 3.711595 95 V 2.376928 3.711595 96 V 2.441120 3.419805 97 V 2.472438 3.627343 98 V 2.496155 3.784019 99 V 2.496168 3.783987 100 V 2.598344 3.553881 101 V 2.598347 3.553884 102 V 2.711186 4.140346 103 V 2.711191 4.140368 104 V 2.735245 3.729288 105 V 2.900515 4.501320 106 V 2.900519 4.501329 107 V 2.901285 4.661243 108 V 3.113254 4.563981 109 V 3.148194 4.609138 110 V 3.148200 4.609151 111 V 3.152357 5.005682 112 V 3.442159 5.692310 113 V 3.442164 5.692269 114 V 3.565703 6.697044 115 V 3.629105 7.638177 116 V 3.629118 7.638136 117 V 4.020254 7.867557 118 V 4.166167 9.795209 119 V 4.166174 9.795206 120 V 4.312970 8.870519 Total kinetic energy from orbitals= 2.403795705879D+02 Exact polarizability: 62.448 0.001 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.001 84.827 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: bor_fre Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73749 3 H 1 px Ryd( 2p) 0.00028 2.76899 4 H 1 py Ryd( 2p) 0.00015 2.59375 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51687 9 H 2 py Ryd( 2p) 0.00053 3.08651 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00035 2.86957 14 H 3 py Ryd( 2p) 0.00008 2.49315 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16528 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.89219 19 H 4 py Ryd( 2p) 0.00041 2.71119 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40554 24 H 5 py Ryd( 2p) 0.00041 2.95720 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56574 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62901 28 H 6 px Ryd( 2p) 0.00050 2.99601 29 H 6 py Ryd( 2p) 0.00038 2.60737 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77017 34 B 7 S Ryd( 4S) 0.00018 3.14034 35 B 7 px Val( 2p) 0.48200 0.19168 36 B 7 px Ryd( 3p) 0.00484 0.45107 37 B 7 py Val( 2p) 0.75709 0.19953 38 B 7 py Ryd( 3p) 0.00327 0.61996 39 B 7 pz Val( 2p) 0.37017 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44321 41 B 7 dxy Ryd( 3d) 0.00188 2.03929 42 B 7 dxz Ryd( 3d) 0.00117 1.57895 43 B 7 dyz Ryd( 3d) 0.00057 1.50873 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.24749 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77015 49 B 8 S Ryd( 4S) 0.00018 3.14034 50 B 8 px Val( 2p) 0.71340 0.19829 51 B 8 px Ryd( 3p) 0.00352 0.59313 52 B 8 py Val( 2p) 0.52569 0.19292 53 B 8 py Ryd( 3p) 0.00459 0.47790 54 B 8 pz Val( 2p) 0.37016 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00161 2.15570 57 B 8 dxz Ryd( 3d) 0.00067 1.51990 58 B 8 dyz Ryd( 3d) 0.00107 1.56778 59 B 8 dx2y2 Ryd( 3d) 0.00166 2.13106 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62939 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14034 65 B 9 px Val( 2p) 0.66323 0.19685 66 B 9 px Ryd( 3p) 0.00380 0.56238 67 B 9 py Val( 2p) 0.57586 0.19437 68 B 9 py Ryd( 3p) 0.00430 0.50875 69 B 9 pz Val( 2p) 0.37015 0.01428 70 B 9 pz Ryd( 3p) 0.00048 0.44324 71 B 9 dxy Ryd( 3d) 0.00142 2.23517 72 B 9 dxz Ryd( 3d) 0.00078 1.53268 73 B 9 dyz Ryd( 3d) 0.00096 1.55500 74 B 9 dx2y2 Ryd( 3d) 0.00185 2.05162 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59080 79 N 10 S Ryd( 4S) 0.00002 3.78940 80 N 10 px Val( 2p) 1.52600 -0.24343 81 N 10 px Ryd( 3p) 0.00188 1.23742 82 N 10 py Val( 2p) 1.56191 -0.26156 83 N 10 py Ryd( 3p) 0.00143 1.19808 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82005 86 N 10 dxy Ryd( 3d) 0.00037 2.71311 87 N 10 dxz Ryd( 3d) 0.00006 1.95753 88 N 10 dyz Ryd( 3d) 0.00005 1.96974 89 N 10 dx2y2 Ryd( 3d) 0.00017 2.55995 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38326 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59041 94 N 11 S Ryd( 4S) 0.00002 3.78977 95 N 11 px Val( 2p) 1.50538 -0.23301 96 N 11 px Ryd( 3p) 0.00214 1.25995 97 N 11 py Val( 2p) 1.58252 -0.27196 98 N 11 py Ryd( 3p) 0.00118 1.17554 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00006 0.82006 101 N 11 dxy Ryd( 3d) 0.00028 2.64685 102 N 11 dxz Ryd( 3d) 0.00007 1.95050 103 N 11 dyz Ryd( 3d) 0.00005 1.97678 104 N 11 dx2y2 Ryd( 3d) 0.00025 2.62623 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59069 109 N 12 S Ryd( 4S) 0.00002 3.78951 110 N 12 px Val( 2p) 1.60049 -0.28103 111 N 12 px Ryd( 3p) 0.00095 1.15587 112 N 12 py Val( 2p) 1.48743 -0.22396 113 N 12 py Ryd( 3p) 0.00236 1.27964 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00015 2.54965 117 N 12 dxz Ryd( 3d) 0.00004 1.98288 118 N 12 dyz Ryd( 3d) 0.00007 1.94439 119 N 12 dx2y2 Ryd( 3d) 0.00038 2.72343 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43199 0.00000 0.56573 0.00228 0.56801 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74696 1.99917 2.23866 0.01521 4.25304 B 8 0.74697 1.99917 2.23866 0.01521 4.25303 B 9 0.74699 1.99917 2.23863 0.01520 4.25301 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10242 1.99943 6.09821 0.00478 8.10242 ======================================================================= * 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( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 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. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0155 0.0113 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6395 0.0218 -0.4637 0.0158 0.0000 0.0000 0.0224 0.0000 0.0000 0.0073 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0031 -0.0294 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0909 -0.0014 0.8735 0.0130 0.0000 0.0000 0.0025 0.0000 0.0000 0.0119 0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0175 0.0078 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7213 -0.0246 -0.3220 0.0110 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0158 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0239 -0.0173 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7110 0.0106 0.5155 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0038 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0020 -0.0191 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0818 0.0028 0.7856 -0.0268 0.0000 0.0000 -0.0049 0.0000 0.0000 -0.0231 -0.0098 6. (1.98495) BD ( 1) H 6 - N 11 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0120 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8020 0.0119 -0.3580 -0.0053 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0081 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7445 -0.0560 0.3569 -0.0143 0.0000 0.0000 0.0372 0.0000 0.0000 -0.0257 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6886 -0.0129 -0.3741 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 8. (1.82091) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0515 -0.0335 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0023 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6550 -0.0578 -0.5026 0.0025 0.0000 0.0000 0.0444 0.0000 0.0000 0.0086 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5968 -0.0146 0.5079 0.0064 0.0000 0.0000 0.0071 0.0000 0.0000 0.0013 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1078 -0.0311 -0.8186 -0.0488 0.0000 0.0000 0.0148 0.0000 0.0000 0.0427 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1415 -0.0128 0.7708 -0.0094 0.0000 0.0000 0.0024 0.0000 0.0000 0.0068 0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6814 -0.0156 -0.4663 -0.0557 -0.0001 0.0000 0.0409 0.0000 0.0000 0.0193 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6683 0.0015 0.4093 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0031 -0.0085 12. (1.82091) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0547 -0.0278 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0046 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0632 0.0404 -0.8232 -0.0414 0.0000 0.0000 0.0037 0.0000 0.0000 0.0451 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0203 0.0145 0.7834 -0.0066 0.0000 0.0000 0.0005 0.0000 0.0000 0.0072 0.0085 14. (1.82090) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0033 0.0613 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7628 -0.0267 0.3160 0.0513 0.0000 0.0000 0.0296 0.0000 0.0000 -0.0342 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7383 -0.0018 -0.2628 0.0158 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0055 0.0085 16. (1.99917) CR ( 1) B 7 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 17. (1.99917) CR ( 1) B 8 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 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 21. (1.99943) CR ( 1) N 12 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 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0281 -0.0204 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.05%)p99.99( 99.95%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0124 -0.1189 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9946 0.1035 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0318 -0.0142 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0968 0.0702 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5870 0.8096 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.94( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0036 0.0346 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1092 0.0487 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4076 0.9131 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.93( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0042 0.0929 -0.0401 -0.8893 0.0000 0.0000 -0.0910 0.0000 0.0000 -0.4326 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0814 0.9912 -0.0085 0.1034 0.0000 0.0000 -0.0131 0.0001 0.0000 0.0029 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9943 0.0942 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0031 -0.0176 -0.0296 0.1703 0.0000 0.0000 -0.0658 0.0000 0.0000 -0.3120 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0573 0.0181 0.0060 0.0019 0.0000 0.0000 0.9768 0.0000 0.0000 -0.2056 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0008 0.0140 0.0077 -0.1347 0.0000 0.0001 0.0696 0.0000 0.0000 0.3308 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7956 0.0000 0.0445 -0.6042 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.95%)d 2.23( 58.74%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.46( 0.26%)d99.99( 99.56%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0368 -0.8165 0.0164 0.3644 0.0000 0.0000 -0.3292 0.0000 0.0000 0.2952 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0334 0.4062 -0.0747 0.9100 0.0000 0.0000 -0.0090 0.0000 0.0000 -0.0100 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0159 0.0000 0.4156 0.9082 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0271 0.1564 0.0121 -0.0698 0.0000 0.0001 -0.2374 0.0000 0.0000 0.2128 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0235 0.0075 0.0526 0.0166 0.0000 0.0000 0.6664 0.0000 0.0001 0.7431 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0070 -0.1236 -0.0031 0.0552 0.0000 -0.0004 0.2516 0.0001 -0.0001 -0.2256 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7958 0.0001 -0.5453 0.2633 -0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0326 0.7239 0.0237 0.5249 0.0000 0.0000 0.4202 0.0000 0.0000 0.1374 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0480 -0.5850 -0.0662 0.8068 0.0000 0.0001 0.0042 0.0000 0.0000 -0.0128 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0167 0.0000 -0.5787 0.8140 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0241 -0.1385 0.0175 -0.1004 0.0000 0.0000 0.3031 0.0000 0.0000 0.0994 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0339 0.0106 -0.0467 -0.0148 0.0000 0.0000 0.3104 0.0000 0.0000 -0.9487 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0062 0.1097 -0.0045 0.0795 0.0000 -0.0002 -0.3212 -0.0001 0.0000 -0.1052 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7956 0.0000 0.5013 0.3402 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0032 0.7787 0.0023 0.5644 0.0000 0.0000 -0.2477 0.0000 0.0000 -0.0810 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0006 -0.5840 0.0008 0.8058 0.0000 0.0000 0.0303 0.0000 0.0000 -0.0930 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1928 0.0041 0.0276 0.0030 0.0200 0.0000 0.0000 0.3605 0.0000 0.0000 0.1178 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 85. (0.00001) RY*(10) N 10 s( 5.24%)p 0.01( 0.03%)d18.08( 94.73%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8781 0.0016 0.3921 0.0000 0.0000 0.1940 0.0000 0.0000 -0.1740 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.4058 0.0009 0.9087 0.0000 0.0000 -0.0653 0.0000 0.0000 -0.0728 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0046 -0.0312 0.0021 0.0139 0.0000 0.0000 -0.2823 0.0000 0.0000 0.2533 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.86%)d 1.39( 58.14%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.92( 94.68%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.0995 -0.0039 -0.9565 0.0000 0.0000 0.0537 0.0000 0.0000 0.2551 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9899 0.0001 0.1030 0.0000 0.0000 -0.0957 0.0000 0.0000 0.0201 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1926 0.0005 0.0034 -0.0050 -0.0340 0.0000 0.0000 -0.0785 0.0000 0.0000 -0.3711 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.93%)d 1.38( 58.07%) 104. (0.00001) RY*( 9) N 12 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 105. (0.00001) RY*(10) N 12 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0155 -0.0113 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6395 -0.0218 0.4637 -0.0158 0.0000 0.0000 -0.0224 0.0000 0.0000 -0.0073 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0031 -0.0294 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0909 -0.0014 0.8735 0.0130 0.0000 0.0000 0.0025 0.0000 0.0000 0.0119 0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0175 -0.0078 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7213 0.0246 0.3220 -0.0110 0.0000 0.0000 0.0176 0.0000 0.0000 -0.0158 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0239 -0.0173 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7110 0.0106 0.5155 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0038 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0020 0.0191 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0818 -0.0028 -0.7856 0.0268 0.0000 0.0000 0.0049 0.0000 0.0000 0.0231 0.0098 111. (0.01234) BD*( 1) H 6 - N 11 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0120 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8020 0.0119 -0.3580 -0.0053 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0081 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7445 -0.0560 0.3569 -0.0143 0.0000 0.0000 0.0372 0.0000 0.0000 -0.0257 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6886 -0.0129 -0.3741 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 113. (0.17642) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0515 -0.0335 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0023 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6550 -0.0578 -0.5026 0.0025 0.0000 0.0000 0.0444 0.0000 0.0000 0.0086 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5968 -0.0146 0.5079 0.0064 0.0000 0.0000 0.0071 0.0000 0.0000 0.0013 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1078 -0.0311 -0.8186 -0.0488 0.0000 0.0000 0.0148 0.0000 0.0000 0.0427 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1415 -0.0128 0.7708 -0.0094 0.0000 0.0000 0.0024 0.0000 0.0000 0.0068 0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6814 -0.0156 -0.4663 -0.0557 -0.0001 0.0000 0.0409 0.0000 0.0000 0.0193 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6683 0.0015 0.4093 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0031 -0.0085 117. (0.17641) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0547 -0.0278 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0046 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0632 0.0404 -0.8232 -0.0414 0.0000 0.0000 0.0037 0.0000 0.0000 0.0451 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0203 0.0145 0.7834 -0.0066 0.0000 0.0000 0.0005 0.0000 0.0000 0.0072 0.0085 119. (0.17641) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0033 0.0613 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7628 -0.0267 0.3160 0.0513 0.0000 0.0000 0.0296 0.0000 0.0000 -0.0342 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7383 -0.0018 -0.2628 0.0158 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0055 0.0085 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 334.5 90.0 336.8 2.3 90.0 150.4 4.1 8. BD ( 2) B 7 - N 10 90.0 334.5 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 217.4 90.0 215.1 2.3 90.0 41.5 4.1 10. BD ( 1) B 8 - N 10 90.0 97.4 90.0 95.1 2.3 90.0 281.5 4.1 11. BD ( 1) B 8 - N 12 90.0 214.5 90.0 216.8 2.3 90.0 30.4 4.1 12. BD ( 2) B 8 - N 12 90.0 214.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 94.5 90.0 96.8 2.3 90.0 270.4 4.1 14. BD ( 2) B 9 - N 11 90.0 94.5 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 337.4 90.0 335.1 2.3 90.0 161.5 4.1 113. BD*( 2) B 7 - N 10 90.0 334.5 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 214.5 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 94.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 12 37.56 0.33 0.100 9. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 11 37.56 0.33 0.100 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 52. RY*( 7) B 7 1.18 1.08 0.033 14. BD ( 2) B 9 - N 11 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40393 114(v),116(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 118(v),115(v),116(g),120(g) 66(v),56(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40394 120(v),112(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61481 114(v),116(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98495 -0.61480 112(v),120(v),118(g),114(g) 66(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68872 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82091 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68869 118(g),109(v),111(g),106(v) 67(v),120(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68869 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68872 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27140 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68872 114(g),107(v),111(g),110(v) 47(v),112(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27138 113(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68870 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 120(v),112(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99943 -14.13098 57(v),47(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),67(v),118(g),114(g) 21. CR ( 1) N 12 1.99943 -14.13098 57(v),67(v),116(g),120(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.76887 24. RY*( 3) H 1 0.00001 2.59353 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69910 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01239 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.86936 32. RY*( 3) H 3 0.00001 2.49303 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69910 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01240 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.40553 40. RY*( 3) H 5 0.00001 2.95687 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69912 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01238 46. RY*( 1) B 7 0.00332 0.91840 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78018 52. RY*( 7) B 7 0.00012 0.80993 53. RY*( 8) B 7 0.00000 1.14468 54. RY*( 9) B 7 0.00000 2.16895 55. RY*( 10) B 7 0.00001 1.88904 56. RY*( 1) B 8 0.00332 0.91843 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57572 59. RY*( 4) B 8 0.00072 0.92284 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78031 62. RY*( 7) B 8 0.00012 0.80970 63. RY*( 8) B 8 0.00000 2.16672 64. RY*( 9) B 8 0.00000 1.14494 65. RY*( 10) B 8 0.00001 1.89117 66. RY*( 1) B 9 0.00332 0.91844 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57569 69. RY*( 4) B 9 0.00072 0.92314 70. RY*( 5) B 9 0.00042 2.00896 71. RY*( 6) B 9 0.00021 2.77996 72. RY*( 7) B 9 0.00012 0.80997 73. RY*( 8) B 9 0.00000 2.16678 74. RY*( 9) B 9 0.00000 1.14469 75. RY*( 10) B 9 0.00001 1.89132 76. RY*( 1) N 10 0.00156 1.47216 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12710 79. RY*( 4) N 10 0.00009 1.25287 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.44300 83. RY*( 8) N 10 0.00000 1.51109 84. RY*( 9) N 10 0.00001 2.48836 85. RY*( 10) N 10 0.00001 2.22262 86. RY*( 1) N 11 0.00156 1.47214 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12680 89. RY*( 4) N 11 0.00009 1.25232 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44041 93. RY*( 8) N 11 0.00000 1.51166 94. RY*( 9) N 11 0.00001 2.49221 95. RY*( 10) N 11 0.00001 2.22166 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12666 99. RY*( 4) N 12 0.00009 1.25309 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50495 102. RY*( 7) N 12 0.00002 3.43855 103. RY*( 8) N 12 0.00000 1.51088 104. RY*( 9) N 12 0.00001 2.49497 105. RY*( 10) N 12 0.00001 2.22092 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 8 0.00614 0.50973 109. BD*( 1) H 4 - N 10 0.01234 0.49138 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 11 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 2) B 7 - N 10 0.17642 0.06322 117(v),119(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50519 115. BD*( 1) B 8 - N 10 0.01539 0.50518 116. BD*( 1) B 8 - N 12 0.01539 0.50521 117. BD*( 2) B 8 - N 12 0.17641 0.06322 113(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50523 119. BD*( 2) B 9 - N 11 0.17641 0.06323 113(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50519 ------------------------------- 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 --- -15.9978 -11.0410 -0.0015 -0.0014 -0.0012 4.1543 Low frequencies --- 288.8151 289.7885 404.2303 Diagonal vibrational polarizability: 7.3618068 7.3608351 14.1205658 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 -- 288.8148 289.7884 404.2299 Red. masses -- 2.9274 2.9247 1.9259 Frc consts -- 0.1439 0.1447 0.1854 IR Inten -- 0.0000 0.0000 23.5479 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.48 0.00 0.00 -0.50 0.00 0.00 0.53 2 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 3 1 0.00 0.00 0.68 0.00 0.00 -0.17 0.00 0.00 0.53 4 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 5 1 0.00 0.00 -0.19 0.00 0.00 0.67 0.00 0.00 0.53 6 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 0.10 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 10 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 12 7 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.1117 525.1964 710.1308 Red. masses -- 6.4509 6.4516 1.1572 Frc consts -- 1.0480 1.0485 0.3438 IR Inten -- 0.6324 0.6346 0.0300 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.24 0.00 -0.19 0.17 0.00 0.00 0.00 -0.13 2 1 0.12 0.24 0.00 0.14 -0.27 0.00 0.00 0.00 -0.26 3 1 -0.22 -0.16 0.00 -0.27 0.22 0.00 0.00 0.00 0.09 4 1 0.27 0.23 0.00 0.15 -0.11 0.00 0.00 0.00 0.80 5 1 -0.17 -0.24 0.00 -0.19 0.26 0.00 0.00 0.00 0.05 6 1 0.19 0.10 0.00 0.28 -0.20 0.00 0.00 0.00 -0.50 7 5 0.13 -0.21 0.00 0.05 0.29 0.00 0.00 0.00 -0.02 8 5 -0.07 0.17 0.00 -0.33 0.09 0.00 0.00 0.00 -0.04 9 5 -0.30 -0.19 0.00 0.03 -0.14 0.00 0.00 0.00 0.05 10 7 0.31 0.19 0.00 -0.06 0.18 0.00 0.00 0.00 -0.07 11 7 0.05 -0.21 0.00 0.34 -0.08 0.00 0.00 0.00 0.05 12 7 -0.16 0.21 0.00 -0.08 -0.30 0.00 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 710.9308 732.6619 864.4168 Red. masses -- 1.1572 1.2623 7.4064 Frc consts -- 0.3446 0.3992 3.2606 IR Inten -- 0.0054 59.7563 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 0.75 0.00 0.00 0.58 -0.04 0.41 0.00 3 1 0.00 0.00 0.10 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.55 -0.33 -0.24 0.00 5 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 -0.62 0.00 0.00 0.57 0.38 -0.17 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 8 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.33 -0.24 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.37 -0.16 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.04 0.40 0.00 10 11 12 A A A Frequencies -- 927.3574 927.6591 936.9024 Red. masses -- 1.4795 1.4800 1.4550 Frc consts -- 0.7497 0.7504 0.7525 IR Inten -- 0.0543 0.0504 236.2002 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.33 0.00 0.00 0.69 0.00 0.00 0.51 2 1 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 -0.28 3 1 0.00 0.00 0.78 0.00 0.00 -0.07 0.00 0.00 0.48 4 1 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.27 5 1 0.00 0.00 -0.43 0.00 0.00 -0.65 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 7 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 8 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 9 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 10 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 12 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.3699 944.4795 944.9041 Red. masses -- 1.6819 1.6471 5.3186 Frc consts -- 0.8838 0.8657 2.7979 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 0.55 0.00 -0.16 0.00 0.00 -0.21 -0.41 0.00 2 1 -0.18 -0.10 0.00 0.26 -0.03 0.00 0.08 0.02 0.00 3 1 0.26 0.18 0.00 0.21 0.62 0.00 0.31 -0.18 0.00 4 1 -0.18 0.27 0.00 -0.10 -0.02 0.00 0.06 -0.08 0.00 5 1 -0.41 -0.11 0.00 0.57 -0.03 0.00 0.12 0.44 0.00 6 1 0.13 0.08 0.00 0.09 0.29 0.00 -0.04 0.00 0.00 7 5 -0.06 -0.07 0.00 0.10 -0.08 0.00 -0.02 0.40 0.00 8 5 0.16 -0.03 0.00 -0.01 0.12 0.00 0.30 -0.14 0.00 9 5 -0.08 0.08 0.00 -0.11 -0.06 0.00 -0.30 -0.26 0.00 10 7 -0.02 0.04 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 11 7 0.08 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.00 12 7 -0.02 -0.07 0.00 0.04 -0.05 0.00 0.01 0.03 0.00 16 17 18 A A A Frequencies -- 1051.8367 1080.6656 1080.7129 Red. masses -- 1.0306 1.2605 1.2601 Frc consts -- 0.6718 0.8673 0.8671 IR Inten -- 0.0000 0.1938 0.1998 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.40 0.00 -0.20 0.19 0.00 0.24 -0.37 0.00 2 1 0.30 0.03 0.00 0.61 0.06 0.00 0.02 -0.03 0.00 3 1 -0.20 -0.45 0.00 -0.14 -0.21 0.00 -0.16 -0.42 0.00 4 1 -0.18 0.25 0.00 0.16 -0.28 0.00 -0.32 0.41 0.00 5 1 0.49 0.05 0.00 -0.51 -0.05 0.00 -0.01 -0.05 0.00 6 1 -0.12 -0.27 0.00 0.09 0.28 0.00 0.24 0.49 0.00 7 5 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 8 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 9 5 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.01 -0.03 0.00 10 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.05 0.00 11 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.05 0.07 0.00 12 7 0.02 0.00 0.00 0.09 0.01 0.00 0.01 -0.04 0.00 19 20 21 A A A Frequencies -- 1245.1571 1314.2272 1400.0560 Red. masses -- 4.3333 1.4691 1.9485 Frc consts -- 3.9584 1.4950 2.2503 IR Inten -- 0.0000 0.0001 11.0470 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.14 0.20 0.00 -0.24 0.38 0.00 2 1 -0.38 -0.04 0.00 -0.51 -0.05 0.00 -0.16 0.07 0.00 3 1 -0.12 -0.26 0.00 -0.10 -0.22 0.00 0.07 0.33 0.00 4 1 0.23 -0.31 0.00 0.30 -0.41 0.00 -0.32 0.49 0.00 5 1 0.28 0.03 0.00 0.24 0.03 0.00 -0.12 0.09 0.00 6 1 0.16 0.35 0.00 0.21 0.47 0.00 0.12 0.42 0.00 7 5 -0.29 -0.03 0.00 0.01 0.00 0.00 0.04 0.08 0.00 8 5 0.12 0.26 0.00 -0.01 -0.01 0.00 -0.11 -0.11 0.00 9 5 0.17 -0.23 0.00 -0.01 0.01 0.00 0.13 -0.15 0.00 10 7 0.09 -0.12 0.00 -0.06 0.09 0.00 0.06 -0.04 0.00 11 7 0.06 0.13 0.00 -0.04 -0.10 0.00 -0.07 -0.02 0.00 12 7 -0.15 -0.02 0.00 0.11 0.01 0.00 0.01 0.08 0.00 22 23 24 A A A Frequencies -- 1400.2176 1492.0606 1492.2631 Red. masses -- 1.9485 4.2202 4.2242 Frc consts -- 2.2509 5.5355 5.5423 IR Inten -- 11.1902 493.7794 493.7068 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.04 0.00 0.00 0.23 0.00 0.22 -0.04 0.00 2 1 -0.59 -0.08 0.00 0.57 0.09 0.00 0.21 -0.07 0.00 3 1 -0.20 -0.27 0.00 0.16 -0.12 0.00 -0.13 -0.21 0.00 4 1 -0.17 0.08 0.00 0.22 -0.41 0.00 -0.29 0.28 0.00 5 1 -0.45 -0.07 0.00 -0.23 -0.09 0.00 -0.10 0.18 0.00 6 1 -0.23 -0.36 0.00 -0.04 0.14 0.00 0.26 0.54 0.00 7 5 0.20 0.00 0.00 0.25 -0.03 0.00 0.07 0.17 0.00 8 5 0.01 0.15 0.00 0.17 -0.02 0.00 0.08 0.25 0.00 9 5 -0.03 -0.09 0.00 0.21 -0.10 0.00 0.00 0.22 0.00 10 7 -0.05 -0.06 0.00 -0.17 0.14 0.00 0.05 -0.19 0.00 11 7 -0.03 0.07 0.00 -0.11 -0.01 0.00 -0.10 -0.26 0.00 12 7 0.07 -0.01 0.00 -0.27 0.00 0.00 -0.08 -0.10 0.00 25 26 27 A A A Frequencies -- 2640.8550 2641.0987 2650.8957 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5146 4.5154 4.5582 IR Inten -- 283.4911 283.5373 0.0774 Atom AN X Y Z X Y Z X Y Z 1 1 0.67 0.48 0.00 -0.02 -0.02 0.00 -0.45 -0.33 0.00 2 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.34 -0.16 0.00 -0.65 0.29 0.00 0.53 -0.24 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 -0.05 0.41 0.00 -0.07 0.69 0.00 -0.06 0.58 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.01 -0.04 0.00 0.01 -0.07 0.00 0.01 -0.06 0.00 8 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 0.00 9 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.2533 3642.9134 3643.3894 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4117 8.4142 8.4165 IR Inten -- 0.8666 39.6857 38.8788 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 0.61 0.00 -0.07 0.70 0.00 -0.04 0.34 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.36 -0.26 0.00 -0.04 -0.03 0.00 0.72 0.52 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.59 -0.26 0.00 -0.64 0.29 0.00 0.27 -0.12 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 11 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 12 7 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55719 342.56112 685.11831 X 0.99989 0.01459 0.00000 Y -0.01459 0.99989 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): 5.26844 5.26838 2.63420 Zero-point vibrational energy 245800.0 (Joules/Mol) 58.74762 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.54 416.94 581.60 755.52 755.64 (Kelvin) 1021.72 1022.87 1054.14 1243.70 1334.26 1334.69 1347.99 1358.74 1358.89 1359.50 1513.36 1554.83 1554.90 1791.50 1890.88 2014.37 2014.60 2146.74 2147.03 3799.60 3799.95 3814.04 5238.94 5241.33 5242.02 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= -242.590969 Sum of electronic and thermal Energies= -242.585758 Sum of electronic and thermal Enthalpies= -242.584813 Sum of electronic and thermal Free Energies= -242.619095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.444 72.152 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 7.170 Vibration 1 0.685 1.695 1.481 Vibration 2 0.686 1.693 1.475 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 0.750108D-30 -30.124876 -69.365091 Total V=0 0.865714D+13 12.937374 29.789405 Vib (Bot) 0.257514D-42 -42.589200 -98.065257 Vib (Bot) 1 0.662558D+00 -0.178776 -0.411646 Vib (Bot) 2 0.659983D+00 -0.180467 -0.415541 Vib (Bot) 3 0.439559D+00 -0.356983 -0.821984 Vib (Bot) 4 0.305946D+00 -0.514355 -1.184345 Vib (Bot) 5 0.305873D+00 -0.514459 -1.184585 Vib (V=0) 0.297201D+01 0.473051 1.089240 Vib (V=0) 1 0.133005D+01 0.123868 0.285217 Vib (V=0) 2 0.132800D+01 0.123197 0.283671 Vib (V=0) 3 0.116574D+01 0.066602 0.153358 Vib (V=0) 4 0.108618D+01 0.035901 0.082664 Vib (V=0) 5 0.108614D+01 0.035885 0.082629 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 -0.000071479 -0.000053639 0.000000095 2 1 -0.000005953 0.000038427 -0.000001884 3 1 0.000080301 -0.000038135 -0.000000579 4 1 -0.000034907 -0.000022135 -0.000000768 5 1 -0.000003573 0.000087828 0.000000471 6 1 0.000039726 -0.000030881 0.000000584 7 5 0.000001395 -0.000203027 0.000000032 8 5 -0.000156007 0.000090853 -0.000002176 9 5 0.000160834 0.000176793 -0.000001297 10 7 0.000057210 -0.000020708 0.000002020 11 7 -0.000038338 0.000007289 -0.000002483 12 7 -0.000029212 -0.000032667 0.000005985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203027 RMS 0.000068213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00863 0.01375 0.02656 0.03929 Eigenvalues --- 0.03931 0.04350 0.04715 0.04720 0.05460 Eigenvalues --- 0.05462 0.08141 0.08143 0.13845 0.16556 Eigenvalues --- 0.16587 0.17010 0.17467 0.22387 0.32879 Eigenvalues --- 0.32881 0.59992 0.60001 0.71552 0.74205 Eigenvalues --- 0.99786 0.99819 1.15103 1.15136 1.15366 Angle between quadratic step and forces= 41.39 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000008 0.000011 -0.000002 -0.000004 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02522 -0.00007 0.00000 0.00004 0.00003 -4.02519 Y1 -2.96610 -0.00005 0.00000 -0.00003 0.00000 -2.96611 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50837 -0.00001 0.00000 -0.00013 -0.00014 0.50823 Y2 -4.54332 0.00004 0.00000 0.00018 0.00018 -4.54313 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58135 0.00008 0.00000 0.00020 0.00020 4.58154 Y3 -2.00291 -0.00004 0.00000 -0.00011 -0.00012 -2.00302 Z3 0.00019 0.00000 0.00000 -0.00016 -0.00013 0.00006 X4 3.68045 -0.00003 0.00000 -0.00019 -0.00018 3.68026 Y4 2.71195 -0.00002 0.00000 0.00003 0.00002 2.71197 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55611 0.00000 0.00000 0.00012 0.00014 -0.55597 Y5 4.96900 0.00009 0.00000 0.00003 0.00004 4.96904 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18884 0.00004 0.00000 -0.00010 -0.00009 -4.18894 Y6 1.83139 -0.00003 0.00000 -0.00027 -0.00025 1.83114 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30492 0.00000 0.00000 -0.00002 -0.00001 -0.30493 Y7 2.72491 -0.00020 0.00000 -0.00037 -0.00036 2.72455 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.51232 -0.00016 0.00000 -0.00013 -0.00013 2.51219 Y8 -1.09840 0.00009 0.00000 0.00008 0.00008 -1.09832 Z8 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X9 -2.20739 0.00016 0.00000 0.00027 0.00026 -2.20712 Y9 -1.62652 0.00018 0.00000 0.00034 0.00036 -1.62617 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 2.14427 0.00006 0.00000 0.00003 0.00004 2.14431 Y10 1.58005 -0.00002 0.00000 -0.00011 -0.00011 1.57994 Z10 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X11 -2.44050 -0.00004 0.00000 -0.00010 -0.00009 -2.44060 Y11 1.06695 0.00001 0.00000 0.00004 0.00006 1.06701 Z11 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X12 0.29623 -0.00003 0.00000 -0.00002 -0.00002 0.29621 Y12 -2.64699 -0.00003 0.00000 0.00009 0.00010 -2.64689 Z12 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.262843D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|B3H6N3|RKF16|03- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| bor_fre||0,1|H,-2.130056,-1.569595,0.000021|H,0.269017,-2.404219,0.000 022|H,2.424344,-1.059893,0.000102|H,1.947609,1.4351,0.000021|H,-0.2942 81,2.62948,-0.000047|H,-2.21664,0.969128,0.000019|B,-0.161358,1.441959 ,-0.000015|B,1.329461,-0.581248,0.000024|B,-1.1681,-0.860719,0.000004| N,1.134698,0.836126,-0.000012|N,-1.291458,0.564606,0.000026|N,0.156759 ,-1.400728,-0.000044||Version=EM64W-G09RevD.01|State=1-A|HF=-242.68458 89|RMSD=6.385e-009|RMSF=6.821e-005|ZeroPoint=0.0936203|Thermal=0.09883 13|Dipole=0.0000005,-0.00007,0.0000484|DipoleDeriv=-0.2816524,-0.11124 25,-0.0000002,-0.1112363,-0.2126885,0.0000034,0.000003,-0.0000011,-0.1 249238,0.1813568,0.0059729,-0.0000011,0.0060471,0.1279054,0.0000061,-0 .0000058,0.0000293,0.2574744,-0.3262135,0.0854723,-0.0000089,0.0854688 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