Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8956. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pg1716\Labs\Year 2\Comp\Inorganic\Borazine\Borazene_Go bbett_V1_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 Freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13006 -1.56959 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 N -1.29146 0.56461 0.00003 N 1.1347 0.83613 -0.00001 N 0.15676 -1.40073 -0.00004 B -1.1681 -0.86072 0. B 1.32946 -0.58125 0.00002 B -0.16136 1.44196 -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 -2.130057 -1.569594 0.000021 2 1 0 0.269016 -2.404220 0.000022 3 1 0 2.424344 -1.059894 0.000102 4 1 0 1.947610 1.435100 0.000021 5 1 0 -0.294280 2.629480 -0.000047 6 1 0 -2.216640 0.969129 0.000019 7 7 0 -1.291458 0.564607 0.000026 8 7 0 1.134698 0.836126 -0.000012 9 7 0 0.156759 -1.400728 -0.000044 10 5 0 -1.168100 -0.860718 0.000004 11 5 0 1.329461 -0.581248 0.000024 12 5 0 -0.161358 1.441959 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540109 0.000000 3 H 4.582833 2.540207 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582827 5.065120 4.582837 2.540200 0.000000 6 H 2.540199 4.190223 5.065142 4.190239 2.540125 7 N 2.293046 3.353955 4.055390 3.354001 2.293047 8 N 4.055381 3.353990 2.293050 1.009750 2.293054 9 N 2.293042 1.009751 2.293057 3.353963 4.055368 10 B 1.194934 2.108957 3.597961 3.870198 3.597922 11 B 3.597929 2.108974 1.194935 2.108973 3.597959 12 B 3.597948 3.870183 3.597933 2.108979 1.194937 6 7 8 9 10 6 H 0.000000 7 N 1.009752 0.000000 8 N 3.353976 2.441302 0.000000 9 N 3.353989 2.441285 2.441287 0.000000 10 B 2.108975 1.430653 2.860447 1.430686 0.000000 11 B 3.870207 2.860455 1.430693 1.430656 2.513148 12 B 2.108969 1.430690 1.430662 2.860431 2.513136 11 12 11 B 0.000000 12 B 2.513147 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 -2.103785 -1.604636 0.000021 2 1 0 0.308774 -2.399438 0.000022 3 1 0 2.441555 -1.019621 0.000102 4 1 0 1.923589 1.467141 0.000021 5 1 0 -0.337763 2.624249 -0.000047 6 1 0 -2.232378 0.932306 0.000019 7 7 0 -1.300627 0.543153 0.000026 8 7 0 1.120703 0.854793 -0.000012 9 7 0 0.179923 -1.397941 -0.000044 10 5 0 -1.153693 -0.879935 0.000004 11 5 0 1.338900 -0.559163 0.000024 12 5 0 -0.185204 1.439091 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684376 5.2683768 2.6342036 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 197.7427385993 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) = -242.684584758 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.01D+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 4.82D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.75D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.94D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.38D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.27D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.30D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 39 vectors. Isotropic polarizability for W= 0.000000 50.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31547 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52455 -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 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16902 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28704 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45498 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55304 0.63675 0.67010 Alpha virt. eigenvalues -- 0.76388 0.76397 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07218 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31029 1.42167 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80267 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98902 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 2.49615 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 3.14819 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16616 4.16618 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00001 0.00000 0.00001 -0.00055 0.00047 2 2S 0.00003 0.00003 0.00004 0.00405 -0.00059 3 3PX -0.00002 0.00000 -0.00001 -0.00001 -0.00003 4 3PY 0.00000 0.00000 -0.00002 -0.00003 -0.00011 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00006 0.00003 -0.00022 0.00005 7 2S -0.00042 -0.00015 -0.00011 0.00031 0.00013 8 3PX 0.00001 0.00000 0.00000 0.00005 0.00049 9 3PY -0.00010 -0.00001 0.00001 0.00028 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00071 -0.00046 12 2S 0.00002 0.00004 0.00004 0.00395 -0.00114 13 3PX 0.00001 0.00002 0.00000 -0.00002 -0.00015 14 3PY 0.00000 -0.00001 0.00000 0.00000 0.00007 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00004 0.00022 0.00004 -0.00022 0.00006 17 2S 0.00004 -0.00044 -0.00012 0.00029 0.00022 18 3PX -0.00003 0.00007 0.00000 -0.00014 0.00019 19 3PY -0.00002 0.00006 -0.00001 -0.00024 -0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00053 0.00035 22 2S 0.00002 0.00004 0.00004 0.00407 -0.00066 23 3PX 0.00000 -0.00001 0.00000 0.00001 0.00007 24 3PY 0.00000 0.00001 0.00002 0.00004 0.00007 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00023 0.00002 27 2S -0.00002 -0.00001 -0.00045 0.00016 -0.00050 28 3PX 0.00002 0.00003 -0.00009 0.00017 -0.00023 29 3PY 0.00000 -0.00002 0.00004 -0.00009 0.00017 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.05709 -0.13204 0.98211 -0.00001 0.00029 32 2S -0.00196 -0.00457 0.03448 0.00098 -0.00004 33 2PX 0.00003 0.00007 -0.00041 0.00031 -0.00017 34 2PY -0.00001 -0.00003 0.00017 -0.00014 0.00011 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00032 -0.00068 0.00436 -0.00863 0.00051 37 3PX -0.00007 -0.00012 0.00001 -0.00428 0.00144 38 3PY 0.00005 0.00004 0.00000 0.00186 -0.00102 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00046 0.00105 -0.00835 0.00019 0.00043 41 4YY 0.00046 0.00113 -0.00853 0.00041 0.00017 42 4ZZ 0.00050 0.00115 -0.00836 0.00064 -0.00018 43 4XY 0.00004 0.00002 -0.00010 0.00012 -0.00010 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 -0.21746 0.96143 0.11663 -0.00009 -0.00015 47 2S -0.00758 0.03375 0.00415 0.00094 -0.00028 48 2PX -0.00009 0.00035 0.00003 -0.00027 0.00013 49 2PY -0.00007 0.00027 0.00002 -0.00027 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00104 0.00428 0.00043 -0.00830 0.00236 52 3PX 0.00007 -0.00002 0.00010 0.00353 -0.00190 53 3PY 0.00008 -0.00001 0.00005 0.00342 0.00168 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00184 -0.00822 -0.00106 0.00010 -0.00049 56 4YY 0.00183 -0.00830 -0.00102 0.00031 -0.00002 57 4ZZ 0.00188 -0.00819 -0.00097 0.00065 -0.00010 58 4XY -0.00006 0.00014 0.00000 -0.00019 0.00003 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 0.96679 0.20847 0.08423 -0.00010 -0.00009 62 2S 0.03392 0.00736 0.00301 0.00094 -0.00025 63 2PX 0.00006 0.00001 0.00000 -0.00001 0.00024 64 2PY -0.00044 -0.00008 -0.00003 0.00039 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00433 0.00086 0.00029 -0.00825 0.00211 67 3PX 0.00000 -0.00001 0.00003 0.00012 -0.00293 68 3PY 0.00006 -0.00008 -0.00011 -0.00494 0.00028 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00842 -0.00183 -0.00076 0.00036 -0.00024 71 4YY -0.00816 -0.00181 -0.00077 0.00002 -0.00012 72 4ZZ -0.00825 -0.00176 -0.00069 0.00065 -0.00011 73 4XY -0.00004 -0.00003 0.00002 0.00011 0.00031 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 0.00000 0.00001 0.49713 -0.59045 77 2S 0.00015 0.00004 0.00019 0.02843 -0.03364 78 2PX 0.00038 0.00011 0.00002 0.00115 -0.00094 79 2PY -0.00015 -0.00007 0.00040 0.00090 -0.00061 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00048 0.00004 -0.00054 -0.00373 0.00666 82 3PX -0.00025 0.00000 0.00006 0.00449 0.00007 83 3PY 0.00014 0.00011 -0.00025 0.00364 0.00098 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00025 0.00006 0.00000 -0.00386 0.00560 86 4YY 0.00001 -0.00003 0.00029 -0.00412 0.00492 87 4ZZ -0.00005 0.00000 -0.00006 -0.00509 0.00609 88 4XY -0.00013 -0.00002 -0.00006 0.00025 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 B 1S 0.00000 0.00001 0.00001 0.72225 0.67795 92 2S 0.00013 0.00020 0.00006 0.04125 0.03858 93 2PX -0.00032 -0.00015 -0.00007 -0.00170 -0.00094 94 2PY -0.00031 0.00035 0.00004 0.00071 0.00038 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00039 -0.00061 -0.00003 -0.00644 -0.00860 97 3PX 0.00020 0.00005 -0.00006 -0.00457 0.00362 98 3PY 0.00025 -0.00023 0.00001 0.00193 -0.00164 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00018 0.00002 0.00002 -0.00594 -0.00661 101 4YY 0.00003 0.00031 0.00004 -0.00613 -0.00591 102 4ZZ -0.00004 -0.00006 -0.00001 -0.00742 -0.00702 103 4XY 0.00019 -0.00001 0.00001 -0.00010 0.00033 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 0.46591 -0.42107 107 2S -0.00002 0.00015 0.00019 0.02665 -0.02400 108 2PX -0.00006 0.00040 -0.00026 0.00016 -0.00020 109 2PY 0.00003 -0.00015 -0.00030 -0.00140 0.00081 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00022 -0.00041 -0.00055 -0.00335 0.00462 112 3PX 0.00006 -0.00029 0.00021 0.00060 -0.00084 113 3PY -0.00010 0.00004 0.00014 -0.00587 -0.00014 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00006 0.00022 0.00021 -0.00395 0.00369 116 4YY -0.00001 0.00001 0.00010 -0.00347 0.00375 117 4ZZ 0.00002 -0.00004 -0.00006 -0.00477 0.00434 118 4XY 0.00002 -0.00015 0.00016 -0.00014 -0.00042 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 -0.55131 1 1 H 1S 0.00045 0.01313 0.00618 -0.01219 -0.01442 2 2S 0.00047 -0.00102 -0.00090 0.00181 -0.00450 3 3PX -0.00014 0.00143 0.00168 -0.00104 -0.00174 4 3PY -0.00004 0.00109 -0.00062 -0.00176 -0.00133 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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0.00001 -0.00007 0.00002 0.35844 0.09408 105 4YZ 0.00004 -0.00004 0.00005 0.23773 -0.41487 106 12 B 1S 0.02210 -0.07241 0.05247 -0.00002 0.00002 107 2S 0.01856 -0.51702 0.37479 -0.00004 0.00008 108 2PX -0.11564 -0.03685 0.00752 -0.00002 -0.00002 109 2PY 0.02042 0.21487 -0.15819 -0.00002 0.00000 110 2PZ 0.00000 -0.00001 0.00002 0.13480 -0.03389 111 3S -0.44970 1.41235 -1.02355 0.00037 -0.00027 112 3PX -0.37583 0.52926 0.17950 0.00005 -0.00001 113 3PY 0.18579 -1.99817 1.52033 -0.00030 0.00005 114 3PZ 0.00002 0.00002 0.00002 0.28245 -0.07102 115 4XX -0.27227 0.19120 -0.02642 0.00020 -0.00021 116 4YY 0.04722 0.28222 -0.31656 -0.00005 0.00008 117 4ZZ 0.24985 -0.58501 0.42382 -0.00019 0.00017 118 4XY 0.50107 -0.26514 -0.30272 0.00007 -0.00004 119 4XZ -0.00001 -0.00004 0.00002 -0.07786 -0.48963 120 4YZ -0.00002 0.00000 -0.00003 -0.34597 0.02145 81 82 83 84 85 V V V V V Eigenvalues -- 1.91397 1.93276 1.93277 1.98902 2.14871 1 1 H 1S -0.00004 0.12497 0.36531 0.28811 0.00001 2 2S 0.00013 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0.34074 54 3PZ 0.68628 55 4XX -0.00580 56 4YY -0.00560 57 4ZZ -0.01870 58 4XY 0.00775 59 4XZ 0.00077 60 4YZ 0.00092 61 9 N 1S 1.99164 62 2S 0.77181 63 2PX 0.88612 64 2PY 0.80807 65 2PZ 0.86379 66 3S 0.79867 67 3PX 0.33556 68 3PY 0.34985 69 3PZ 0.68628 70 4XX -0.00313 71 4YY -0.00387 72 4ZZ -0.01870 73 4XY 0.00335 74 4XZ 0.00112 75 4YZ 0.00056 76 10 B 1S 1.99177 77 2S 0.54679 78 2PX 0.62900 79 2PY 0.61677 80 2PZ 0.25164 81 3S 0.24543 82 3PX 0.08967 83 3PY 0.06858 84 3PZ 0.16726 85 4XX 0.02714 86 4YY 0.02888 87 4ZZ -0.02133 88 4XY 0.02899 89 4XZ 0.00947 90 4YZ 0.01233 91 11 B 1S 1.99177 92 2S 0.54677 93 2PX 0.63917 94 2PY 0.60659 95 2PZ 0.25163 96 3S 0.24550 97 3PX 0.10724 98 3PY 0.05117 99 3PZ 0.16728 100 4XX 0.02477 101 4YY 0.02940 102 4ZZ -0.02133 103 4XY 0.03085 104 4XZ 0.00710 105 4YZ 0.01471 106 12 B 1S 1.99177 107 2S 0.54677 108 2PX 0.60047 109 2PY 0.64529 110 2PZ 0.25163 111 3S 0.24548 112 3PX 0.04062 113 3PY 0.11772 114 3PZ 0.16728 115 4XX 0.02931 116 4YY 0.02292 117 4ZZ -0.02133 118 4XY 0.03279 119 4XZ 0.01614 120 4YZ 0.00567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779603 -0.003443 -0.000098 0.000008 -0.000098 -0.003442 2 H -0.003443 0.455286 -0.003446 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003446 0.779562 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455298 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779579 -0.003444 6 H -0.003442 -0.000107 0.000008 -0.000107 -0.003444 0.455296 7 N -0.037338 0.002242 -0.000062 0.002242 -0.037328 0.356179 8 N -0.000062 0.002242 -0.037320 0.356180 -0.037323 0.002241 9 N -0.037333 0.356181 -0.037317 0.002242 -0.000062 0.002241 10 B 0.383109 -0.030035 0.002907 0.000833 0.002907 -0.030032 11 B 0.002908 -0.030041 0.383129 -0.030042 0.002907 0.000833 12 B 0.002907 0.000833 0.002906 -0.030041 0.383125 -0.030043 7 8 9 10 11 12 1 H -0.037338 -0.000062 -0.037333 0.383109 0.002908 0.002907 2 H 0.002242 0.002242 0.356181 -0.030035 -0.030041 0.000833 3 H -0.000062 -0.037320 -0.037317 0.002907 0.383129 0.002906 4 H 0.002242 0.356180 0.002242 0.000833 -0.030042 -0.030041 5 H -0.037328 -0.037323 -0.000062 0.002907 0.002907 0.383125 6 H 0.356179 0.002241 0.002241 -0.030032 0.000833 -0.030043 7 N 6.335241 -0.026622 -0.026614 0.460143 -0.017054 0.460172 8 N -0.026622 6.335074 -0.026635 -0.017044 0.460171 0.460195 9 N -0.026614 -0.026635 6.335098 0.460178 0.460210 -0.017048 10 B 0.460143 -0.017044 0.460178 3.477540 -0.009046 -0.009064 11 B -0.017054 0.460171 0.460210 -0.009046 3.477685 -0.009046 12 B 0.460172 0.460195 -0.017048 -0.009064 -0.009046 3.477632 Mulliken charges: 1 1 H -0.086720 2 H 0.250389 3 H -0.086726 4 H 0.250385 5 H -0.086729 6 H 0.250379 7 N -0.471201 8 N -0.471097 9 N -0.471141 10 B 0.307605 11 B 0.307386 12 B 0.307471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220822 8 N -0.220712 9 N -0.220753 10 B 0.220885 11 B 0.220660 12 B 0.220742 APT charges: 1 1 H -0.206423 2 H 0.188913 3 H -0.206374 4 H 0.188865 5 H -0.206379 6 H 0.188842 7 N -0.820347 8 N -0.820535 9 N -0.820437 10 B 0.837779 11 B 0.838117 12 B 0.837980 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631505 8 N -0.631670 9 N -0.631524 10 B 0.631355 11 B 0.631743 12 B 0.631601 Electronic spatial extent (au): = 476.2636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2434 YY= -33.2435 ZZ= -36.8214 XY= 0.0002 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1926 ZZ= -2.3853 XY= 0.0002 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3908 YYY= -13.3443 ZZZ= 0.0000 XYY= 5.3909 XXY= 13.3436 XXZ= -0.0002 XZZ= -0.0002 YZZ= -0.0001 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8733 YYYY= -303.8716 ZZZZ= -36.6050 XXXY= 0.0003 XXXZ= -0.0006 YYYX= 0.0011 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2911 XXZZ= -61.7558 YYZZ= -61.7556 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 1.977427385993D+02 E-N=-9.594878283723D+02 KE= 2.403795909329D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954821 2 O -14.315465 21.954807 3 O -14.315456 21.954799 4 O -6.746799 10.796581 5 O -6.746792 10.794991 6 O -6.746790 10.794929 7 O -0.888511 1.825000 8 O -0.835120 1.979205 9 O -0.835116 1.979201 10 O -0.551312 1.276473 11 O -0.524546 1.473063 12 O -0.524542 1.473056 13 O -0.433997 1.481254 14 O -0.433995 1.481272 15 O -0.431973 1.596568 16 O -0.386487 0.902872 17 O -0.361289 1.143154 18 O -0.319948 1.188441 19 O -0.319945 1.188447 20 O -0.275908 1.475417 21 O -0.275902 1.475445 22 V 0.024219 1.052954 23 V 0.024222 1.052967 24 V 0.089526 1.039875 25 V 0.118237 1.085615 26 V 0.118245 1.085620 27 V 0.124955 1.392384 28 V 0.169023 1.092002 29 V 0.196426 1.111780 30 V 0.196434 1.111783 31 V 0.242526 0.752742 32 V 0.271823 1.069786 33 V 0.271825 1.069785 34 V 0.287043 1.027162 35 V 0.345599 1.607734 36 V 0.345644 1.608024 37 V 0.421058 1.588739 38 V 0.454976 1.253639 39 V 0.454978 1.253649 40 V 0.479114 1.517032 41 V 0.479137 1.516999 42 V 0.500850 1.391400 43 V 0.553023 2.133038 44 V 0.553038 2.133014 45 V 0.636754 3.007661 46 V 0.670101 2.913793 47 V 0.763877 2.073302 48 V 0.763972 2.073165 49 V 0.790176 2.857777 50 V 0.790184 2.857759 51 V 0.838014 2.552475 52 V 0.838017 2.552473 53 V 0.874282 1.926451 54 V 0.880272 2.876456 55 V 0.884936 2.846956 56 V 0.889106 2.602029 57 V 0.889110 2.602067 58 V 1.020898 2.261560 59 V 1.072184 2.407059 60 V 1.072202 2.407031 61 V 1.093473 2.039153 62 V 1.110808 2.632578 63 V 1.129032 2.032557 64 V 1.209574 2.101113 65 V 1.209580 2.101116 66 V 1.247113 2.313110 67 V 1.247129 2.313131 68 V 1.308548 2.291376 69 V 1.308550 2.291378 70 V 1.310295 2.176798 71 V 1.421674 2.745383 72 V 1.421725 2.745342 73 V 1.498521 2.514559 74 V 1.662683 3.325410 75 V 1.744709 3.159441 76 V 1.744718 3.159581 77 V 1.802627 3.023685 78 V 1.802670 3.023535 79 V 1.847948 2.817957 80 V 1.847951 2.817961 81 V 1.913974 2.886402 82 V 1.932759 3.310351 83 V 1.932775 3.310367 84 V 1.989019 3.270337 85 V 2.148711 3.311190 86 V 2.148714 3.311195 87 V 2.299214 3.603815 88 V 2.325157 3.124082 89 V 2.330686 3.547962 90 V 2.330694 3.547957 91 V 2.347313 3.141235 92 V 2.347316 3.141238 93 V 2.356552 3.796375 94 V 2.376919 3.711602 95 V 2.376929 3.711594 96 V 2.441120 3.419804 97 V 2.472438 3.627343 98 V 2.496152 3.784031 99 V 2.496168 3.783988 100 V 2.598344 3.553880 101 V 2.598347 3.553883 102 V 2.711185 4.140337 103 V 2.711189 4.140366 104 V 2.735244 3.729287 105 V 2.900514 4.501313 106 V 2.900520 4.501333 107 V 2.901286 4.661247 108 V 3.113254 4.563981 109 V 3.148193 4.609138 110 V 3.148200 4.609154 111 V 3.152359 5.005694 112 V 3.442157 5.692300 113 V 3.442166 5.692290 114 V 3.565713 6.697011 115 V 3.629106 7.638166 116 V 3.629120 7.638149 117 V 4.020261 7.867471 118 V 4.166161 9.795217 119 V 4.166179 9.795184 120 V 4.312993 8.870575 Total kinetic energy from orbitals= 2.403795909329D+02 Exact polarizability: 62.448 0.001 62.447 0.000 0.000 27.642 Approx polarizability: 84.828 0.001 84.826 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: Borazine Freq 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) 0.00027 2.75589 4 H 1 py Ryd( 2p) 0.00016 2.60685 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 2.52011 9 H 2 py Ryd( 2p) 0.00053 3.08327 10 H 2 pz Ryd( 2p) 0.00039 2.26809 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) 0.00036 2.87953 14 H 3 py Ryd( 2p) 0.00007 2.48320 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.87867 19 H 4 py Ryd( 2p) 0.00042 2.72471 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 2.40868 24 H 5 py Ryd( 2p) 0.00041 2.95405 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) 0.00051 3.00630 29 H 6 py Ryd( 2p) 0.00038 2.59709 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38326 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59023 34 N 7 S Ryd( 4S) 0.00002 3.78994 35 N 7 px Val( 2p) 1.50334 -0.23198 36 N 7 px Ryd( 3p) 0.00216 1.26217 37 N 7 py Val( 2p) 1.58456 -0.27299 38 N 7 py Ryd( 3p) 0.00115 1.17330 39 N 7 pz Val( 2p) 1.62705 -0.22312 40 N 7 pz Ryd( 3p) 0.00006 0.82006 41 N 7 dxy Ryd( 3d) 0.00027 2.63767 42 N 7 dxz Ryd( 3d) 0.00007 1.94981 43 N 7 dyz Ryd( 3d) 0.00005 1.97748 44 N 7 dx2y2 Ryd( 3d) 0.00027 2.63542 45 N 7 dz2 Ryd( 3d) 0.00040 2.36135 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38326 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59073 49 N 8 S Ryd( 4S) 0.00002 3.78948 50 N 8 px Val( 2p) 1.52868 -0.24478 51 N 8 px Ryd( 3p) 0.00185 1.23449 52 N 8 py Val( 2p) 1.55922 -0.26020 53 N 8 py Ryd( 3p) 0.00147 1.20102 54 N 8 pz Val( 2p) 1.62705 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82005 56 N 8 dxy Ryd( 3d) 0.00038 2.71819 57 N 8 dxz Ryd( 3d) 0.00006 1.95845 58 N 8 dyz Ryd( 3d) 0.00005 1.96883 59 N 8 dx2y2 Ryd( 3d) 0.00016 2.55488 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 1.59054 64 N 9 S Ryd( 4S) 0.00002 3.78966 65 N 9 px Val( 2p) 1.59984 -0.28071 66 N 9 px Ryd( 3p) 0.00096 1.15658 67 N 9 py Val( 2p) 1.48807 -0.22428 68 N 9 py Ryd( 3p) 0.00235 1.27893 69 N 9 pz Val( 2p) 1.62704 -0.22313 70 N 9 pz Ryd( 3p) 0.00005 0.82006 71 N 9 dxy Ryd( 3d) 0.00016 2.55376 72 N 9 dxz Ryd( 3d) 0.00004 1.98266 73 N 9 dyz Ryd( 3d) 0.00007 1.94461 74 N 9 dx2y2 Ryd( 3d) 0.00038 2.71932 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) 0.62939 0.07002 78 B 10 S Ryd( 3S) 0.00092 0.77023 79 B 10 S Ryd( 4S) 0.00018 3.14031 80 B 10 px Val( 2p) 0.65670 0.19667 81 B 10 px Ryd( 3p) 0.00384 0.55836 82 B 10 py Val( 2p) 0.58238 0.19456 83 B 10 py Ryd( 3p) 0.00427 0.51275 84 B 10 pz Val( 2p) 0.37015 0.01428 85 B 10 pz Ryd( 3p) 0.00048 0.44323 86 B 10 dxy Ryd( 3d) 0.00140 2.24125 87 B 10 dxz Ryd( 3d) 0.00079 1.53435 88 B 10 dyz Ryd( 3d) 0.00095 1.55334 89 B 10 dx2y2 Ryd( 3d) 0.00187 2.04554 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 0.77011 94 B 11 S Ryd( 4S) 0.00018 3.14038 95 B 11 px Val( 2p) 0.71837 0.19843 96 B 11 px Ryd( 3p) 0.00349 0.59618 97 B 11 py Val( 2p) 0.52073 0.19278 98 B 11 py Ryd( 3p) 0.00462 0.47485 99 B 11 pz Val( 2p) 0.37016 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44325 101 B 11 dxy Ryd( 3d) 0.00163 2.14469 102 B 11 dxz Ryd( 3d) 0.00066 1.51863 103 B 11 dyz Ryd( 3d) 0.00108 1.56905 104 B 11 dx2y2 Ryd( 3d) 0.00164 2.14207 105 B 11 dz2 Ryd( 3d) 0.00050 1.90433 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77015 109 B 12 S Ryd( 4S) 0.00018 3.14036 110 B 12 px Val( 2p) 0.48357 0.19173 111 B 12 px Ryd( 3p) 0.00483 0.45204 112 B 12 py Val( 2p) 0.75552 0.19949 113 B 12 py Ryd( 3p) 0.00328 0.61902 114 B 12 pz Val( 2p) 0.37017 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44322 116 B 12 dxy Ryd( 3d) 0.00187 2.04423 117 B 12 dxz Ryd( 3d) 0.00116 1.57855 118 B 12 dyz Ryd( 3d) 0.00058 1.50913 119 B 12 dx2y2 Ryd( 3d) 0.00140 2.24255 120 B 12 dz2 Ryd( 3d) 0.00050 1.90432 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07655 0.00000 1.07585 0.00069 1.07655 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07655 0.00000 1.07585 0.00069 1.07655 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 N 7 -1.10241 1.99943 6.09821 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10242 1.99943 6.09821 0.00478 8.10242 B 10 0.74700 1.99917 2.23862 0.01521 4.25300 B 11 0.74696 1.99917 2.23866 0.01521 4.25304 B 12 0.74697 1.99917 2.23865 0.01521 4.25303 ======================================================================= * 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) 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 40.69826 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 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67698 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 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 10 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0153 0.0116 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6280 0.0214 -0.4790 0.0163 0.0000 0.0000 0.0228 0.0000 0.0000 0.0062 -0.0098 2. (1.98495) BD ( 1) H 2 - N 9 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0038 -0.0293 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 -0.1121 -0.0017 0.8711 0.0129 0.0000 0.0000 0.0031 0.0000 0.0000 0.0118 0.0119 3. (1.98670) BD ( 1) H 3 - B 11 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0177 0.0074 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 0.7289 -0.0248 -0.3044 0.0104 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0166 -0.0098 4. (1.98495) BD ( 1) H 4 - N 8 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0235 -0.0179 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 0.6983 0.0104 0.5326 0.0079 0.0000 0.0000 0.0117 0.0000 0.0000 0.0032 -0.0119 5. (1.98670) BD ( 1) H 5 - B 12 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0024 -0.0190 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 -0.1008 0.0034 0.7834 -0.0267 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0228 -0.0098 6. (1.98495) BD ( 1) H 6 - N 7 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0273 0.0114 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 0.8104 0.0120 -0.3385 -0.0050 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0086 0.0119 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 -0.0393 0.0146 0.7827 -0.0062 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 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 0.0831 0.0414 -0.8214 -0.0404 0.0000 0.0000 0.0059 0.0000 0.0000 0.0448 0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 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 0.0041 -0.0022 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 0.0018 0.0614 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 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 0.5843 -0.0147 0.5223 0.0060 0.0000 0.0000 0.0071 0.0000 0.0000 0.0010 -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 -0.6426 -0.0578 -0.5184 0.0011 0.0000 0.0000 0.0448 0.0000 0.0000 0.0064 -0.0206 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 -0.1602 -0.0126 0.7671 -0.0097 0.0000 0.0000 0.0027 0.0000 0.0000 0.0067 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 0.1276 -0.0299 -0.8157 -0.0495 0.0000 0.0000 0.0168 0.0000 0.0000 0.0420 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 -0.6974 0.0127 0.3573 0.0096 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0043 -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 0.7530 0.0557 -0.3387 0.0157 0.0000 0.0000 -0.0359 0.0000 0.0000 0.0275 -0.0206 12. (1.82091) 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 -0.0040 -0.0024 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 0.0523 -0.0322 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 0.7444 -0.0021 -0.2449 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 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 -0.7702 -0.0280 0.2974 0.0506 0.0000 0.0000 0.0279 0.0000 0.0000 -0.0356 0.0206 14. (1.98438) BD ( 1) N 9 - B 11 ( 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 0.6582 0.0019 0.4253 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -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 -0.6698 -0.0142 -0.4827 -0.0561 -0.0001 0.0000 0.0418 0.0000 0.0000 0.0173 -0.0206 15. (1.82091) BD ( 2) N 9 - B 11 ( 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 -0.0001 0.0046 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0540 -0.0291 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 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 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 0.0002 0.0000 -0.0001 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 0.0000 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 -0.0276 -0.0210 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.06%)p99.99( 99.94%) 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 0.0153 -0.1186 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 0.9918 0.1276 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0321 -0.0134 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 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 0.0951 0.0725 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 -0.6064 0.7951 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0044 0.0344 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( 0.15%)p99.99( 99.85%) 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 -0.1104 0.0461 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 0.3854 0.9228 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.89( 98.48%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.50( 6.80%) 0.0000 -0.0249 0.0787 -0.0182 -0.0036 -0.8874 0.0015 0.3706 0.0000 0.0000 0.1854 0.0000 0.0000 -0.1832 -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 0.0000 0.0000 0.0004 0.3835 0.0009 0.9183 0.0000 0.0000 -0.0688 0.0000 0.0000 -0.0696 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 0.8799 0.1928 -0.0047 -0.0316 0.0019 0.0132 0.0000 0.0000 -0.2697 0.0000 0.0000 0.2668 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 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( 41.85%)d 1.39( 58.15%) 54. (0.00001) RY*( 9) N 7 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 55. (0.00001) RY*(10) N 7 s( 5.29%)p 0.01( 0.04%)d17.91( 94.68%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7647 0.0024 0.5831 0.0000 0.0000 -0.2514 0.0000 0.0000 -0.0689 -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 -0.0001 0.0000 -0.0006 -0.6035 0.0008 0.7914 0.0000 0.0000 0.0258 0.0000 0.0000 -0.0943 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 0.1929 0.0040 0.0271 0.0031 0.0207 0.0000 0.0000 0.3658 0.0000 0.0000 0.1002 -0.2085 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 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( 41.89%)d 1.39( 58.11%) 64. (0.00001) RY*( 9) N 8 s( 13.30%)p 0.54( 7.23%)d 5.98( 79.47%) 65. (0.00001) RY*(10) N 8 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0005 0.1225 -0.0039 -0.9539 0.0000 0.0000 0.0660 0.0000 0.0000 0.2522 -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 -0.0001 0.0009 0.9871 0.0001 0.1268 0.0000 0.0000 -0.0946 0.0000 0.0000 0.0248 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 0.8799 0.1926 0.0007 0.0043 -0.0050 -0.0339 0.0000 0.0000 -0.0964 0.0000 0.0000 -0.3669 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 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( 5.31%)p 0.01( 0.04%)d17.81( 94.65%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0320 0.7110 0.0244 0.5423 0.0000 0.0000 0.4263 0.0000 0.0000 0.1168 -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 0.0496 -0.6043 -0.0650 0.7924 0.0000 0.0001 0.0036 0.0000 0.0000 -0.0130 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 0.0000 -0.0476 0.0166 0.0000 -0.5982 0.7997 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0054 0.0237 -0.1360 0.0181 -0.1037 0.0000 0.0000 0.3076 0.0000 0.0000 0.0846 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 0.0002 -0.0001 0.0350 0.0110 -0.0458 -0.0145 0.0000 0.0000 0.2640 0.0000 0.0000 -0.9626 0.0001 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0061 0.1077 -0.0047 0.0821 0.0000 -0.0002 -0.3260 -0.0001 0.0000 -0.0895 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7956 0.0000 0.4929 0.3523 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.98%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 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 0.0132 0.0299 -0.0372 -0.8251 0.0155 0.3445 0.0000 0.0000 -0.3145 0.0000 0.0000 0.3108 -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 -0.0315 0.3840 -0.0755 0.9196 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0096 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 -0.0158 0.0000 0.3935 0.9180 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 0.0055 -0.0274 0.1580 0.0115 -0.0660 0.0000 0.0001 -0.2267 0.0000 0.0000 0.2242 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 -0.0001 0.0000 0.0222 0.0070 0.0532 0.0168 0.0000 0.0000 0.7017 0.0000 0.0001 0.7099 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1350 0.9214 0.0071 -0.1249 -0.0030 0.0522 0.0000 -0.0004 0.2404 0.0001 0.0000 -0.2376 0.0135 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7957 0.0001 -0.5517 0.2501 -0.0001 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0131 0.0299 0.0051 0.1145 -0.0400 -0.8868 0.0000 0.0000 -0.1119 0.0000 0.0000 -0.4277 -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 -0.0812 0.9884 -0.0104 0.1275 0.0000 0.0000 -0.0129 0.0001 0.0000 0.0036 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 -0.0001 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9917 0.1183 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 0.0038 -0.0218 -0.0295 0.1697 0.0000 0.0000 -0.0807 0.0000 0.0000 -0.3085 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 0.0000 0.0000 0.0572 0.0180 0.0074 0.0023 0.0000 0.0000 0.9657 0.0000 0.0000 -0.2527 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0010 0.0173 0.0077 -0.1343 0.0000 0.0001 0.0856 0.0000 0.0000 0.3270 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.0591 -0.6030 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 104. (0.00000) RY*( 9) B 12 s( 26.30%)p 0.57( 14.95%)d 2.23( 58.74%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.46( 0.26%)d99.99( 99.56%) 106. (0.00614) BD*( 1) H 1 - B 10 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0153 -0.0116 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6280 -0.0214 0.4790 -0.0163 0.0000 0.0000 -0.0228 0.0000 0.0000 -0.0062 0.0098 107. (0.01234) BD*( 1) H 2 - N 9 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0038 -0.0293 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 -0.1121 -0.0017 0.8711 0.0129 0.0000 0.0000 0.0031 0.0000 0.0000 0.0118 0.0119 108. (0.00614) BD*( 1) H 3 - B 11 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0177 -0.0074 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 -0.7289 0.0248 0.3044 -0.0104 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0166 0.0098 109. (0.01234) BD*( 1) H 4 - N 8 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0235 -0.0179 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 0.6983 0.0104 0.5326 0.0079 0.0000 0.0000 0.0117 0.0000 0.0000 0.0032 -0.0119 110. (0.00614) BD*( 1) H 5 - B 12 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0024 0.0190 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 0.1008 -0.0034 -0.7834 0.0267 0.0000 0.0000 0.0060 0.0000 0.0000 0.0228 0.0098 111. (0.01234) BD*( 1) H 6 - N 7 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0273 0.0114 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 0.8104 0.0120 -0.3385 -0.0050 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0086 0.0119 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 0.0393 -0.0146 -0.7827 0.0062 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -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 -0.0831 -0.0414 0.8214 0.0404 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0448 -0.0206 113. (0.17641) BD*( 2) N 7 - B 10 ( 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 -0.0041 0.0022 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 -0.0018 -0.0614 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 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 -0.5843 0.0147 -0.5223 -0.0060 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0010 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 0.6426 0.0578 0.5184 -0.0011 0.0000 0.0000 -0.0448 0.0000 0.0000 -0.0064 0.0206 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 0.1602 0.0126 -0.7671 0.0097 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0067 -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 -0.1276 0.0299 0.8157 0.0495 0.0000 0.0000 -0.0168 0.0000 0.0000 -0.0420 -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 0.6974 -0.0127 -0.3573 -0.0096 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0043 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 -0.7530 -0.0557 0.3387 -0.0157 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0275 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 0.0040 0.0024 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 -0.0523 0.0322 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 -0.7444 0.0021 0.2449 -0.0158 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0057 -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 0.7702 0.0280 -0.2974 -0.0506 0.0000 0.0000 -0.0279 0.0000 0.0000 0.0356 -0.0206 119. (0.01539) BD*( 1) N 9 - B 11 ( 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 -0.6582 -0.0019 -0.4253 0.0158 0.0000 0.0000 -0.0066 0.0000 0.0000 -0.0028 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 0.6698 0.0142 0.4827 0.0561 0.0001 0.0000 -0.0418 0.0000 0.0000 -0.0173 0.0206 120. (0.17641) BD*( 2) N 9 - B 11 ( 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 0.0001 -0.0046 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 0.0001 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0540 0.0291 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 275.9 90.0 271.8 4.1 90.0 98.2 2.3 8. BD ( 2) N 7 - B 10 90.0 275.9 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 38.8 90.0 42.8 4.1 90.0 216.4 2.3 10. BD ( 1) N 8 - B 11 90.0 278.8 90.0 282.8 4.1 90.0 96.4 2.3 11. BD ( 1) N 8 - B 12 90.0 155.9 90.0 151.8 4.1 90.0 338.2 2.3 12. BD ( 2) N 8 - B 12 90.0 155.9 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 10 90.0 158.8 90.0 162.8 4.1 90.0 336.4 2.3 14. BD ( 1) N 9 - B 11 90.0 35.9 90.0 31.8 4.1 90.0 218.2 2.3 15. BD ( 2) N 9 - B 11 90.0 35.9 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 275.9 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 155.9 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 11 90.0 35.9 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 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) H 1 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 10 /119. BD*( 1) N 9 - B 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 2. BD ( 1) H 2 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 9 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 2. BD ( 1) H 2 - N 9 /119. BD*( 1) N 9 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 3. BD ( 1) H 3 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 11 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 11 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 4. BD ( 1) H 4 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 4. BD ( 1) H 4 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 4. BD ( 1) H 4 - N 8 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 8 /115. BD*( 1) N 8 - B 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 8 /119. BD*( 1) N 9 - B 11 1.83 1.12 0.040 5. BD ( 1) H 5 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) H 5 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 5. BD ( 1) H 5 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 6. BD ( 1) H 6 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 6. BD ( 1) H 6 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 7 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /107. BD*( 1) H 2 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /117. BD*( 2) N 8 - B 12 37.56 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /106. BD*( 1) H 1 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /109. BD*( 1) H 4 - N 8 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /111. BD*( 1) H 6 - N 7 1.64 1.18 0.039 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 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 - N 9 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 11 /110. BD*( 1) H 5 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /114. BD*( 1) N 7 - B 12 0.63 1.19 0.025 10. BD ( 1) N 8 - B 11 /116. BD*( 1) N 8 - B 12 5.00 1.19 0.069 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 /108. BD*( 1) H 3 - B 11 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 12 /111. BD*( 1) H 6 - N 7 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 11. BD ( 1) N 8 - B 12 /119. BD*( 1) N 9 - B 11 0.63 1.19 0.025 12. BD ( 2) N 8 - B 12 / 35. RY*( 2) H 4 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 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 12. BD ( 2) N 8 - B 12 /120. BD*( 2) N 9 - B 11 37.56 0.33 0.100 13. BD ( 1) N 9 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /107. BD*( 1) H 2 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 10 /108. BD*( 1) H 3 - B 11 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /111. BD*( 1) H 6 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /119. BD*( 1) N 9 - B 11 5.00 1.19 0.069 14. BD ( 1) N 9 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 14. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - B 10 1.52 1.20 0.038 14. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 11 /109. BD*( 1) H 4 - N 8 1.89 1.18 0.042 14. BD ( 1) N 9 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 14. BD ( 1) N 9 - B 11 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 15. BD ( 2) N 9 - B 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) N 9 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 15. BD ( 2) N 9 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 15. BD ( 2) N 9 - B 11 /113. BD*( 2) N 7 - B 10 37.56 0.33 0.100 15. BD ( 2) N 9 - B 11 /120. BD*( 2) N 9 - B 11 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 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 /114. BD*( 1) N 7 - B 12 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 / 87. RY*( 2) B 11 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 /119. BD*( 1) N 9 - B 11 0.75 14.64 0.094 19. CR ( 1) B 10 /107. BD*( 1) H 2 - N 9 0.94 7.14 0.074 19. CR ( 1) B 10 /111. BD*( 1) H 6 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /119. BD*( 1) N 9 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /107. BD*( 1) H 2 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /109. BD*( 1) H 4 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /116. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /109. BD*( 1) H 4 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /111. BD*( 1) H 6 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 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 0.104 120. BD*( 2) N 9 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 120. BD*( 2) N 9 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 10 1.98670 -0.40393 114(v),119(v),46(v),66(v) 2. BD ( 1) H 2 - N 9 1.98495 -0.61480 112(v),115(v),119(g),118(g) 76(v),86(v) 3. BD ( 1) H 3 - B 11 1.98670 -0.40393 118(v),116(v),56(v),66(v) 4. BD ( 1) H 4 - N 8 1.98495 -0.61480 114(v),119(v),116(g),115(g) 96(v),86(v) 5. BD ( 1) H 5 - B 12 1.98670 -0.40393 115(v),112(v),56(v),46(v) 6. BD ( 1) H 6 - N 7 1.98495 -0.61480 116(v),118(v),112(g),114(g) 76(v),96(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68872 114(g),107(v),111(g),110(v) 97(v),116(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27138 117(v),102(v),98(v),43(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68869 112(g),109(v),111(g),106(v) 77(v),118(v) 10. BD ( 1) N 8 - B 11 1.98438 -0.68869 116(g),107(v),109(g),110(v) 97(v),114(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68872 115(g),111(v),109(g),108(v) 87(v),119(v) 12. BD ( 2) N 8 - B 12 1.82091 -0.27139 120(v),92(v),88(v),35(v) 117(g) 13. BD ( 1) N 9 - B 10 1.98438 -0.68870 119(g),111(v),107(g),108(v) 87(v),115(v) 14. BD ( 1) N 9 - B 11 1.98438 -0.68872 118(g),109(v),107(g),106(v) 77(v),112(v) 15. BD ( 2) N 9 - B 11 1.82091 -0.27140 113(v),82(v),78(v),27(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13096 97(v),77(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 87(v),97(v),116(g),115(g) 18. CR ( 1) N 9 1.99943 -14.13098 87(v),77(v),119(g),118(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),119(v),111(v),107(v) 20. CR ( 1) B 11 1.99917 -6.65247 118(v),116(v),107(v),109(v) 21. CR ( 1) B 12 1.99917 -6.65246 115(v),112(v),109(v),111(v) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.75578 24. RY*( 3) H 1 0.00001 2.60662 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69913 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01236 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87930 32. RY*( 3) H 3 0.00001 2.48309 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69912 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 3.01238 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.40866 40. RY*( 3) H 5 0.00001 2.95374 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69915 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 3.01235 46. RY*( 1) N 7 0.00156 1.47215 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12640 49. RY*( 4) N 7 0.00009 1.25221 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50497 52. RY*( 7) N 7 0.00002 3.44070 53. RY*( 8) N 7 0.00000 1.51176 54. RY*( 9) N 7 0.00001 2.49243 55. RY*( 10) N 7 0.00001 2.22154 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 2.12709 59. RY*( 4) N 8 0.00009 1.25266 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50495 62. RY*( 7) N 8 0.00002 3.44333 63. RY*( 8) N 8 0.00000 1.51130 64. RY*( 9) N 8 0.00001 2.48791 65. RY*( 10) N 8 0.00001 2.22277 66. RY*( 1) N 9 0.00156 1.47219 67. RY*( 2) N 9 0.00095 1.19038 68. RY*( 3) N 9 0.00010 2.12645 69. RY*( 4) N 9 0.00009 1.25290 70. RY*( 5) N 9 0.00004 1.98327 71. RY*( 6) N 9 0.00003 2.50495 72. RY*( 7) N 9 0.00002 3.43879 73. RY*( 8) N 9 0.00000 1.51107 74. RY*( 9) N 9 0.00001 2.49489 75. RY*( 10) N 9 0.00001 2.22094 76. RY*( 1) B 10 0.00332 0.91838 77. RY*( 2) B 10 0.00272 0.42621 78. RY*( 3) B 10 0.00202 1.57569 79. RY*( 4) B 10 0.00072 0.92318 80. RY*( 5) B 10 0.00042 2.00896 81. RY*( 6) B 10 0.00021 2.77991 82. RY*( 7) B 10 0.00012 0.81001 83. RY*( 8) B 10 0.00000 2.16685 84. RY*( 9) B 10 0.00000 1.14464 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 1.57572 89. RY*( 4) B 11 0.00072 0.92279 90. RY*( 5) B 11 0.00042 2.00894 91. RY*( 6) B 11 0.00021 2.78040 92. RY*( 7) B 11 0.00012 0.80981 93. RY*( 8) B 11 0.00000 2.16674 94. RY*( 9) B 11 0.00000 1.14482 95. RY*( 10) B 11 0.00001 1.89110 96. RY*( 1) B 12 0.00332 0.91839 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92290 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78023 102. RY*( 7) B 12 0.00012 0.81003 103. RY*( 8) B 12 0.00000 1.14458 104. RY*( 9) B 12 0.00000 2.16892 105. RY*( 10) B 12 0.00001 1.88907 106. BD*( 1) H 1 - B 10 0.00614 0.50974 107. BD*( 1) H 2 - N 9 0.01234 0.49137 108. BD*( 1) H 3 - B 11 0.00614 0.50974 109. BD*( 1) H 4 - N 8 0.01234 0.49138 110. BD*( 1) H 5 - B 12 0.00614 0.50973 111. BD*( 1) H 6 - N 7 0.01234 0.49137 112. BD*( 1) N 7 - B 10 0.01539 0.50523 113. BD*( 2) N 7 - B 10 0.17641 0.06323 117(v),120(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50519 115. BD*( 1) N 8 - B 11 0.01539 0.50518 116. BD*( 1) N 8 - B 12 0.01539 0.50521 117. BD*( 2) N 8 - B 12 0.17641 0.06322 120(v),113(v),102(g),98(g) 118. BD*( 1) N 9 - B 10 0.01539 0.50519 119. BD*( 1) N 9 - B 11 0.01539 0.50521 120. BD*( 2) N 9 - B 11 0.17641 0.06322 117(v),113(v),92(g),88(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67698 ( 1.6119%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.7329 -11.8586 -9.4862 -0.0008 -0.0002 0.0009 Low frequencies --- 288.9839 289.5006 404.2292 Diagonal vibrational polarizability: 7.3622122 7.3612508 14.1127209 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 -- 288.9834 289.5005 404.2289 Red. masses -- 2.9271 2.9247 1.9261 Frc consts -- 0.1440 0.1444 0.1854 IR Inten -- 0.0000 0.0000 23.5058 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.41 0.00 0.00 -0.56 0.00 0.00 -0.53 2 1 0.00 0.00 -0.11 0.00 0.00 0.25 0.00 0.00 -0.16 3 1 0.00 0.00 0.69 0.00 0.00 -0.08 0.00 0.00 -0.53 4 1 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 -0.16 5 1 0.00 0.00 -0.28 0.00 0.00 0.64 0.00 0.00 -0.53 6 1 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 -0.16 7 7 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 0.13 8 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 0.13 9 7 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 0.13 10 5 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.10 11 5 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 -0.10 12 5 0.00 0.00 -0.09 0.00 0.00 0.21 0.00 0.00 -0.10 4 5 6 A A A Frequencies -- 524.9009 525.0407 710.4684 Red. masses -- 6.4526 6.4518 1.1571 Frc consts -- 1.0475 1.0479 0.3441 IR Inten -- 0.6288 0.6363 0.0120 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.24 0.00 -0.18 0.18 0.00 0.00 0.00 -0.13 2 1 0.12 0.23 0.00 0.14 -0.28 0.00 0.00 0.00 -0.53 3 1 -0.22 -0.16 0.00 -0.26 0.22 0.00 0.00 0.00 0.04 4 1 0.27 0.23 0.00 0.14 -0.12 0.00 0.00 0.00 0.79 5 1 -0.18 -0.23 0.00 -0.18 0.27 0.00 0.00 0.00 0.09 6 1 0.20 0.09 0.00 0.28 -0.19 0.00 0.00 0.00 -0.24 7 7 0.07 -0.21 0.00 0.34 -0.06 0.00 0.00 0.00 0.02 8 7 0.30 0.21 0.00 -0.08 0.17 0.00 0.00 0.00 -0.07 9 7 -0.17 0.19 0.00 -0.07 -0.31 0.00 0.00 0.00 0.05 10 5 -0.29 -0.21 0.00 0.05 -0.13 0.00 0.00 0.00 0.05 11 5 -0.09 0.17 0.00 -0.32 0.08 0.00 0.00 0.00 -0.02 12 5 0.13 -0.20 0.00 0.04 0.30 0.00 0.00 0.00 -0.04 7 8 9 A A A Frequencies -- 710.9665 732.8018 864.4040 Red. masses -- 1.1572 1.2623 7.4063 Frc consts -- 0.3446 0.3994 3.2605 IR Inten -- 0.0098 59.7366 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 -0.60 0.00 0.00 0.56 -0.05 0.41 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 -0.17 0.00 0.00 0.55 -0.33 -0.25 0.00 5 1 0.00 0.00 0.10 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 0.75 0.00 0.00 0.58 0.38 -0.16 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.37 -0.16 0.00 8 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.32 -0.25 0.00 9 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.05 0.40 0.00 10 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 927.3801 927.5804 936.8890 Red. masses -- 1.4797 1.4799 1.4549 Frc consts -- 0.7498 0.7502 0.7524 IR Inten -- 0.0203 0.0512 236.2899 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.23 0.00 0.00 0.73 0.00 0.00 0.51 2 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 3 1 0.00 0.00 0.76 0.00 0.00 -0.18 0.00 0.00 0.48 4 1 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 -0.27 5 1 0.00 0.00 -0.52 0.00 0.00 -0.58 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.28 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 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 9 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 10 5 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.10 11 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 12 5 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.1057 944.5166 944.9044 Red. masses -- 1.6560 1.6483 5.6018 Frc consts -- 0.8697 0.8664 2.9468 IR Inten -- 0.0036 0.0044 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 0.55 0.00 -0.17 0.02 0.00 -0.29 -0.33 0.00 2 1 -0.19 -0.10 0.00 0.25 -0.03 0.00 0.05 0.00 0.00 3 1 0.23 0.17 0.00 0.20 0.63 0.00 0.37 -0.13 0.00 4 1 -0.18 0.26 0.00 -0.11 -0.01 0.00 0.02 -0.03 0.00 5 1 -0.43 -0.14 0.00 0.55 -0.03 0.00 0.06 0.43 0.00 6 1 0.13 0.07 0.00 0.09 0.29 0.00 -0.02 0.02 0.00 7 7 0.08 -0.02 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 8 7 -0.02 0.05 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 9 7 -0.02 -0.07 0.00 0.04 -0.05 0.00 0.01 0.01 0.00 10 5 -0.06 0.09 0.00 -0.11 -0.06 0.00 -0.31 -0.26 0.00 11 5 0.14 -0.02 0.00 -0.01 0.12 0.00 0.34 -0.14 0.00 12 5 -0.06 -0.09 0.00 0.10 -0.08 0.00 -0.03 0.40 0.00 16 17 18 A A A Frequencies -- 1051.8964 1080.5952 1080.7966 Red. masses -- 1.0307 1.2599 1.2607 Frc consts -- 0.6719 0.8668 0.8677 IR Inten -- 0.0000 0.1913 0.1962 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.39 0.00 -0.30 0.36 0.00 0.09 -0.20 0.00 2 1 0.30 0.04 0.00 0.50 0.09 0.00 0.36 0.02 0.00 3 1 -0.19 -0.46 0.00 -0.03 0.06 0.00 -0.20 -0.47 0.00 4 1 -0.18 0.24 0.00 0.33 -0.45 0.00 -0.18 0.18 0.00 5 1 0.49 0.06 0.00 -0.42 -0.02 0.00 -0.30 -0.08 0.00 6 1 -0.11 -0.28 0.00 -0.06 -0.04 0.00 0.23 0.57 0.00 7 7 -0.01 -0.02 0.00 -0.04 0.01 0.00 0.03 0.09 0.00 8 7 -0.01 0.02 0.00 0.04 -0.08 0.00 -0.05 0.01 0.00 9 7 0.02 0.00 0.00 0.07 0.03 0.00 0.06 -0.02 0.00 10 5 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.04 0.00 11 5 0.00 0.01 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.00 12 5 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 19 20 21 A A A Frequencies -- 1245.0237 1314.2509 1399.7701 Red. masses -- 4.3339 1.4689 1.9470 Frc consts -- 3.9581 1.4949 2.2477 IR Inten -- 0.0001 0.0003 11.1499 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.23 0.00 -0.15 0.19 0.00 0.29 -0.37 0.00 2 1 0.38 0.05 0.00 -0.51 -0.07 0.00 0.34 -0.03 0.00 3 1 0.11 0.26 0.00 -0.09 -0.23 0.00 0.01 -0.23 0.00 4 1 -0.23 0.30 0.00 0.31 -0.41 0.00 0.37 -0.48 0.00 5 1 -0.28 -0.04 0.00 0.24 0.03 0.00 0.27 -0.05 0.00 6 1 -0.15 -0.36 0.00 0.20 0.47 0.00 -0.03 -0.28 0.00 7 7 -0.06 -0.14 0.00 -0.04 -0.10 0.00 0.08 0.00 0.00 8 7 -0.09 0.12 0.00 -0.07 0.09 0.00 -0.04 0.06 0.00 9 7 0.15 0.02 0.00 0.11 0.01 0.00 -0.03 -0.07 0.00 10 5 -0.17 0.23 0.00 -0.01 0.01 0.00 -0.12 0.16 0.00 11 5 -0.11 -0.27 0.00 -0.01 -0.01 0.00 0.10 0.06 0.00 12 5 0.29 0.04 0.00 0.01 0.00 0.00 -0.10 -0.08 0.00 22 23 24 A A A Frequencies -- 1400.2520 1491.9602 1492.2827 Red. masses -- 1.9494 4.2180 4.2169 Frc consts -- 2.2520 5.5319 5.5328 IR Inten -- 11.2771 493.7291 493.5679 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.09 0.00 0.09 -0.22 0.00 -0.20 -0.05 0.00 2 1 0.50 0.11 0.00 -0.45 -0.12 0.00 -0.40 0.02 0.00 3 1 0.20 0.37 0.00 -0.20 0.03 0.00 0.06 0.24 0.00 4 1 0.05 0.08 0.00 -0.32 0.47 0.00 0.19 -0.11 0.00 5 1 0.38 0.11 0.00 0.17 0.15 0.00 0.18 -0.13 0.00 6 1 0.25 0.49 0.00 0.13 0.07 0.00 -0.22 -0.56 0.00 7 7 0.01 -0.07 0.00 0.06 -0.08 0.00 0.12 0.25 0.00 8 7 0.07 0.05 0.00 0.19 -0.19 0.00 0.01 0.13 0.00 9 7 -0.07 0.04 0.00 0.22 -0.03 0.00 0.17 0.09 0.00 10 5 0.07 0.04 0.00 -0.20 0.16 0.00 -0.08 -0.17 0.00 11 5 -0.04 -0.18 0.00 -0.14 0.11 0.00 -0.13 -0.23 0.00 12 5 -0.17 0.02 0.00 -0.21 0.09 0.00 -0.15 -0.15 0.00 25 26 27 A A A Frequencies -- 2640.9164 2641.1098 2650.9322 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5148 4.5154 4.5583 IR Inten -- 283.5511 283.5398 0.0473 Atom AN X Y Z X Y Z X Y Z 1 1 0.65 0.50 0.00 0.05 0.04 0.00 -0.45 -0.34 0.00 2 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.32 -0.14 0.00 0.67 -0.28 0.00 0.54 -0.22 0.00 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 5 1 -0.06 0.45 0.00 0.08 -0.67 0.00 -0.07 0.57 0.00 6 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 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 -0.06 -0.05 0.00 0.00 -0.01 0.00 0.04 0.03 0.00 11 5 -0.03 0.01 0.00 -0.06 0.03 0.00 -0.05 0.02 0.00 12 5 0.01 -0.04 0.00 -0.01 0.06 0.00 0.01 -0.06 0.00 28 29 30 A A A Frequencies -- 3641.2035 3642.8945 3643.2427 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4116 8.4141 8.4158 IR Inten -- 0.5177 39.7140 39.1860 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 -0.08 0.61 0.00 -0.09 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 -0.38 -0.29 0.00 0.00 0.00 0.00 0.70 0.53 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.57 -0.24 0.00 -0.65 0.27 0.00 0.31 -0.13 0.00 7 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 8 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 9 7 0.01 -0.04 0.00 0.01 -0.05 0.00 0.00 -0.02 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 -- 342.55720 342.56115 685.11834 X 0.99985 0.01736 0.00000 Y -0.01736 0.99985 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 245795.5 (Joules/Mol) 58.74653 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.78 416.53 581.59 755.21 755.42 (Kelvin) 1022.20 1022.92 1054.34 1243.68 1334.29 1334.58 1347.97 1358.36 1358.95 1359.50 1513.44 1554.73 1555.02 1791.31 1890.91 2013.95 2014.65 2146.60 2147.06 3799.68 3799.96 3814.10 5238.87 5241.31 5241.81 Zero-point correction= 0.093619 (Hartree/Particle) Thermal correction to Energy= 0.098830 Thermal correction to Enthalpy= 0.099774 Thermal correction to Gibbs Free Energy= 0.065492 Sum of electronic and zero-point Energies= -242.590966 Sum of electronic and thermal Energies= -242.585755 Sum of electronic and thermal Enthalpies= -242.584811 Sum of electronic and thermal Free Energies= -242.619093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.445 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.239 14.483 7.172 Vibration 1 0.686 1.694 1.480 Vibration 2 0.686 1.693 1.477 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.751689D-30 -30.123962 -69.362985 Total V=0 0.865954D+13 12.937495 29.789683 Vib (Bot) 0.258057D-42 -42.588285 -98.063151 Vib (Bot) 1 0.662111D+00 -0.179069 -0.412321 Vib (Bot) 2 0.660743D+00 -0.179968 -0.414391 Vib (Bot) 3 0.439560D+00 -0.356982 -0.821981 Vib (Bot) 4 0.306129D+00 -0.514096 -1.183749 Vib (Bot) 5 0.306008D+00 -0.514267 -1.184145 Vib (V=0) 0.297284D+01 0.473172 1.089518 Vib (V=0) 1 0.132969D+01 0.123752 0.284949 Vib (V=0) 2 0.132860D+01 0.123395 0.284127 Vib (V=0) 3 0.116574D+01 0.066603 0.153358 Vib (V=0) 4 0.108627D+01 0.035939 0.082752 Vib (V=0) 5 0.108621D+01 0.035913 0.082693 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 -0.000071756 -0.000054190 0.000000095 2 1 -0.000006820 0.000038482 -0.000001882 3 1 0.000080055 -0.000036890 -0.000000579 4 1 -0.000034020 -0.000019962 -0.000000769 5 1 -0.000003981 0.000087865 0.000000470 6 1 0.000038894 -0.000027244 0.000000585 7 7 -0.000044122 0.000021238 -0.000002481 8 7 0.000019034 -0.000026698 0.000002026 9 7 -0.000025712 -0.000037184 0.000005976 10 5 0.000184547 0.000171798 -0.000001293 11 5 -0.000139967 0.000079982 -0.000002179 12 5 0.000003849 -0.000197197 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197197 RMS 0.000067282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00860 0.00861 0.01375 0.02658 0.03929 Eigenvalues --- 0.03930 0.04350 0.04715 0.04721 0.05459 Eigenvalues --- 0.05463 0.08135 0.08139 0.13846 0.16561 Eigenvalues --- 0.16581 0.17005 0.17467 0.22386 0.32865 Eigenvalues --- 0.32882 0.59981 0.59995 0.71554 0.74193 Eigenvalues --- 0.99756 0.99822 1.15073 1.15123 1.15363 Angle between quadratic step and forces= 48.88 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000004 0.000011 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02522 -0.00007 0.00000 0.00015 0.00014 -4.02508 Y1 -2.96610 -0.00005 0.00000 0.00003 0.00005 -2.96605 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50837 -0.00001 0.00000 -0.00020 -0.00021 0.50815 Y2 -4.54332 0.00004 0.00000 0.00010 0.00011 -4.54321 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58135 0.00008 0.00000 0.00031 0.00030 4.58165 Y3 -2.00291 -0.00004 0.00000 -0.00007 -0.00008 -2.00299 Z3 0.00019 0.00000 0.00000 -0.00016 -0.00013 0.00006 X4 3.68045 -0.00003 0.00000 -0.00034 -0.00033 3.68012 Y4 2.71195 -0.00002 0.00000 -0.00004 -0.00005 2.71190 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55611 0.00000 0.00000 0.00019 0.00020 -0.55590 Y5 4.96900 0.00009 0.00000 0.00010 0.00010 4.96910 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18884 0.00004 0.00000 -0.00016 -0.00016 -4.18900 Y6 1.83139 -0.00003 0.00000 -0.00022 -0.00021 1.83118 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -2.44050 -0.00004 0.00000 -0.00014 -0.00014 -2.44064 Y7 1.06695 0.00002 0.00000 0.00012 0.00013 1.06708 Z7 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X8 2.14427 0.00002 0.00000 -0.00012 -0.00011 2.14416 Y8 1.58005 -0.00003 0.00000 -0.00020 -0.00020 1.57985 Z8 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X9 0.29623 -0.00003 0.00000 0.00005 0.00004 0.29627 Y9 -2.64699 -0.00004 0.00000 0.00003 0.00004 -2.64695 Z9 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 X10 -2.20739 0.00018 0.00000 0.00039 0.00038 -2.20700 Y10 -1.62652 0.00017 0.00000 0.00040 0.00041 -1.62611 Z10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X11 2.51232 -0.00014 0.00000 -0.00006 -0.00007 2.51225 Y11 -1.09840 0.00008 0.00000 0.00001 0.00000 -1.09840 Z11 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X12 -0.30492 0.00000 0.00000 -0.00007 -0.00006 -0.30498 Y12 2.72491 -0.00020 0.00000 -0.00031 -0.00031 2.72460 Z12 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.307850D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d,p)|B3H6N3|PG1716|17 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine Freq||0,1|H,-2.130057,-1.569594,0.000021|H,0.269016,-2.40422 ,0.000022|H,2.424344,-1.059894,0.000102|H,1.94761,1.4351,0.000021|H,-0 .29428,2.62948,-0.000047|H,-2.21664,0.969129,0.000019|N,-1.291458,0.56 4607,0.000026|N,1.134698,0.836126,-0.000012|N,0.156759,-1.400728,-0.00 0044|B,-1.1681,-0.860718,0.000004|B,1.329461,-0.581248,0.000024|B,-0.1 61358,1.441959,-0.000015||Version=EM64W-G09RevD.01|State=1-A|HF=-242.6 845848|RMSD=6.311e-009|RMSF=6.728e-005|ZeroPoint=0.0936186|Thermal=0.0 988299|Dipole=-0.0000053,-0.0000542,0.0000484|DipoleDeriv=-0.2816459,- 0.1112459,-0.0000002,-0.1112451,-0.2126968,0.0000034,0.000003,-0.00000 11,-0.1249269,0.1813503,0.0059766,-0.0000011,0.006053,0.127913,0.00000 61,-0.0000058,0.0000293,0.2574746,-0.3262061,0.085464,-0.0000089,0.085 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 17:18:24 2018.