Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7608. 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=\\icnas2.cc.ic.ac.uk\aa516\Desktop\inorganic comp\Projects\Borazine\Borz_ru 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.0594 1.26948 -0.00001 H -0.07626 2.64464 -0.00001 H -2.12907 1.14876 0.00001 H -2.25235 -1.38841 0.00002 H 0.06983 -2.41809 -0.00002 H 2.32851 -1.2564 0.00004 B 1.27698 -0.68892 0.00001 B -1.23518 -0.76142 0. B -0.04186 1.45025 -0.00001 N 0.04065 -1.40881 -0.00001 N -1.2405 0.66925 0.00001 N 1.19988 0.73963 0. 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 2.059400 1.269475 -0.000006 2 1 0 -0.076262 2.644636 -0.000011 3 1 0 -2.129071 1.148758 0.000013 4 1 0 -2.252345 -1.388408 0.000017 5 1 0 0.069829 -2.418087 -0.000022 6 1 0 2.328511 -1.256397 0.000038 7 5 0 1.276983 -0.688915 0.000013 8 5 0 -1.235180 -0.761424 0.000000 9 5 0 -0.041857 1.450248 -0.000014 10 7 0 0.040648 -1.408813 -0.000014 11 7 0 -1.240502 0.669249 0.000010 12 7 0 1.199883 0.739632 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065125 4.582661 2.540159 0.000000 5 H 4.190048 5.064830 4.190172 2.540223 0.000000 6 H 2.540167 4.582684 5.065058 4.582758 2.539915 7 B 2.108902 3.597754 3.870174 3.597978 2.108852 8 B 3.870247 3.597824 2.108989 1.194878 2.108929 9 B 2.109019 1.194883 2.108876 3.597808 3.869947 10 N 3.353891 4.055135 3.353931 2.293084 1.009696 11 N 3.354046 2.292948 1.009695 2.292985 3.353895 12 N 1.009704 2.292943 3.354000 4.055420 3.353835 6 7 8 9 10 6 H 0.000000 7 B 1.194884 0.000000 8 B 3.597901 2.513209 0.000000 9 B 3.597857 2.513037 2.513068 0.000000 10 N 2.292934 1.430656 1.430682 2.860251 0.000000 11 N 4.055363 2.860479 1.430683 1.430632 2.441247 12 N 2.293018 1.430626 2.860542 1.430697 2.441238 11 12 11 N 0.000000 12 N 2.441400 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 2.056402 1.274325 -0.000006 2 1 0 -0.082495 2.644449 -0.000011 3 1 0 -2.131772 1.143737 0.000013 4 1 0 -2.249066 -1.393713 0.000017 5 1 0 0.075528 -2.417916 -0.000022 6 1 0 2.331466 -1.250905 0.000038 7 5 0 1.278603 -0.685903 0.000013 8 5 0 -1.233382 -0.764333 0.000000 9 5 0 -0.045275 1.450145 -0.000014 10 7 0 0.043968 -1.408713 -0.000014 11 7 0 -1.242076 0.666323 0.000010 12 7 0 1.198137 0.742458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688984 5.2681280 2.6342566 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 197.7453008629 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597815 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.42D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.89D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.97D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.37D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.36D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.20D-14 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.88D-15 Solved reduced A of dimension 209 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88501 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80268 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98915 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90057 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14831 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 1 1 H 1S 0.00021 0.00000 0.00008 -0.00020 -0.00008 2 2S -0.00040 0.00000 -0.00020 -0.00003 0.00047 3 3PX 0.00009 0.00000 0.00000 -0.00009 -0.00038 4 3PY 0.00005 0.00000 0.00000 -0.00001 0.00006 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.00001 0.00001 -0.00040 -0.00073 7 2S 0.00002 0.00000 0.00005 0.00355 0.00155 8 3PX -0.00001 0.00000 0.00000 -0.00005 0.00004 9 3PY 0.00001 0.00001 0.00002 0.00005 -0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00003 0.00015 0.00016 -0.00018 -0.00010 12 2S 0.00004 -0.00027 -0.00036 0.00037 0.00011 13 3PX 0.00003 -0.00007 -0.00004 0.00014 0.00033 14 3PY -0.00002 0.00004 0.00003 -0.00034 0.00039 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00001 -0.00083 0.00019 17 2S 0.00001 0.00000 0.00006 0.00329 0.00211 18 3PX 0.00001 0.00000 -0.00002 0.00006 -0.00014 19 3PY 0.00000 -0.00001 -0.00001 0.00005 -0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00003 -0.00015 0.00016 -0.00019 -0.00012 22 2S 0.00004 0.00027 -0.00036 0.00031 -0.00024 23 3PX -0.00001 0.00000 0.00000 -0.00028 0.00025 24 3PY 0.00003 0.00008 -0.00005 0.00024 -0.00007 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 -0.00001 0.00001 -0.00032 -0.00027 27 2S 0.00002 0.00000 0.00005 0.00359 0.00183 28 3PX 0.00001 -0.00001 0.00002 0.00004 0.00004 29 3PY -0.00001 0.00000 -0.00001 -0.00007 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.21982 0.25697 32 2S 0.00013 -0.00010 0.00018 0.01263 0.01469 33 2PX 0.00003 0.00024 -0.00028 -0.00078 -0.00068 34 2PY 0.00043 0.00014 -0.00001 0.00047 0.00025 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 0.00041 -0.00043 -0.00070 -0.00207 37 3PX -0.00005 -0.00020 0.00009 -0.00489 -0.00261 38 3PY -0.00031 -0.00010 0.00007 0.00307 0.00045 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00006 -0.00015 0.00014 -0.00124 -0.00233 41 4YY 0.00028 -0.00004 0.00013 -0.00186 -0.00186 42 4ZZ -0.00004 0.00004 -0.00005 -0.00223 -0.00264 43 4XY -0.00004 -0.00012 0.00011 -0.00021 -0.00031 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 0.00000 0.00001 0.91281 -0.37406 47 2S -0.00004 0.00000 0.00024 0.05208 -0.02124 48 2PX -0.00005 -0.00025 0.00028 0.00177 -0.00027 49 2PY -0.00003 0.00041 0.00017 0.00109 -0.00022 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00027 0.00000 -0.00067 -0.00904 0.00552 52 3PX 0.00010 0.00019 -0.00011 0.00278 0.00431 53 3PY 0.00006 -0.00031 -0.00006 0.00164 0.00218 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00004 -0.00018 0.00014 -0.00788 0.00367 56 4YY -0.00006 0.00018 0.00024 -0.00779 0.00360 57 4ZZ 0.00002 0.00000 -0.00007 -0.00940 0.00389 58 4XY 0.00003 0.00010 -0.00011 -0.00003 0.00052 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 0.00000 0.00001 0.32286 0.88298 62 2S 0.00013 0.00010 0.00018 0.01849 0.05033 63 2PX 0.00040 -0.00024 -0.00013 0.00009 0.00001 64 2PY -0.00016 -0.00016 -0.00025 -0.00108 -0.00177 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00041 -0.00042 -0.00043 -0.00194 -0.00960 67 3PX -0.00030 0.00018 0.00010 0.00063 -0.00041 68 3PY 0.00009 0.00014 0.00005 -0.00536 -0.00024 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00018 0.00015 0.00020 -0.00276 -0.00754 71 4YY 0.00003 0.00005 0.00006 -0.00220 -0.00802 72 4ZZ -0.00004 -0.00004 -0.00005 -0.00330 -0.00911 73 4XY -0.00018 0.00012 0.00007 0.00020 -0.00018 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 -0.18778 -0.69746 0.68083 -0.00012 0.00019 77 2S -0.00655 -0.02444 0.02394 0.00079 0.00055 78 2PX 0.00000 -0.00001 0.00001 -0.00014 0.00012 79 2PY 0.00009 0.00033 -0.00030 0.00034 0.00007 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00090 -0.00316 0.00296 -0.00701 -0.00473 82 3PX -0.00002 0.00002 0.00001 0.00170 -0.00138 83 3PY -0.00009 -0.00010 -0.00008 -0.00427 -0.00163 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00163 0.00607 -0.00595 0.00031 0.00036 86 4YY 0.00154 0.00586 -0.00581 -0.00005 0.00040 87 4ZZ 0.00162 0.00596 -0.00578 0.00057 0.00026 88 4XY -0.00002 0.00002 0.00000 -0.00016 0.00015 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 -0.18978 0.70624 0.67116 -0.00015 -0.00003 92 2S -0.00662 0.02475 0.02361 0.00078 0.00043 93 2PX 0.00008 -0.00029 -0.00026 0.00026 0.00026 94 2PY -0.00005 0.00016 0.00014 -0.00027 0.00013 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00091 0.00320 0.00291 -0.00686 -0.00382 97 3PX -0.00009 0.00008 -0.00007 -0.00327 -0.00327 98 3PY 0.00002 -0.00006 0.00004 0.00327 -0.00147 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00156 -0.00599 -0.00575 -0.00012 0.00029 101 4YY 0.00164 -0.00609 -0.00584 0.00030 -0.00007 102 4ZZ 0.00164 -0.00604 -0.00570 0.00058 0.00029 103 4XY 0.00002 -0.00011 -0.00006 0.00010 0.00025 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 0.95601 0.00320 0.26697 0.00009 -0.00025 107 2S 0.03353 0.00011 0.00944 0.00090 0.00032 108 2PX 0.00037 0.00000 0.00009 -0.00022 -0.00029 109 2PY 0.00023 0.00000 0.00006 -0.00012 -0.00004 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00429 0.00001 0.00108 -0.00787 -0.00290 112 3PX -0.00006 0.00001 0.00012 0.00331 0.00313 113 3PY -0.00004 -0.00002 0.00007 0.00178 0.00027 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00814 -0.00005 -0.00234 0.00037 -0.00013 116 4YY -0.00825 0.00000 -0.00234 0.00041 -0.00021 117 4ZZ -0.00816 -0.00003 -0.00224 0.00053 0.00033 118 4XY 0.00014 0.00001 0.00001 -0.00010 -0.00025 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 -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 1 1 H 1S -0.00006 0.07131 -0.10887 -0.07980 -0.15888 2 2S 0.00023 0.00672 -0.02266 -0.01662 -0.08546 3 3PX 0.00013 -0.00802 0.01179 0.00867 0.00709 4 3PY -0.00050 -0.00497 0.00733 0.00534 0.00440 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00018 0.01313 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2S 0.20146 23 3PX 0.00601 24 3PY 0.01427 25 3PZ 0.00700 26 6 H 1S 0.52877 27 2S 0.55188 28 3PX 0.00408 29 3PY 0.00148 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.63570 34 2PY 0.61011 35 2PZ 0.25164 36 3S 0.24547 37 3PX 0.10127 38 3PY 0.05714 39 3PZ 0.16727 40 4XX 0.02566 41 4YY 0.02932 42 4ZZ -0.02133 43 4XY 0.03003 44 4XZ 0.00791 45 4YZ 0.01390 46 8 B 1S 1.99177 47 2S 0.54679 48 2PX 0.63322 49 2PY 0.61257 50 2PZ 0.25163 51 3S 0.24547 52 3PX 0.09695 53 3PY 0.06144 54 3PZ 0.16725 55 4XX 0.02627 56 4YY 0.02920 57 4ZZ -0.02133 58 4XY 0.02955 59 4XZ 0.00850 60 4YZ 0.01331 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.59978 64 2PY 0.64601 65 2PZ 0.25162 66 3S 0.24551 67 3PX 0.03940 68 3PY 0.11904 69 3PZ 0.16732 70 4XX 0.02928 71 4YY 0.02268 72 4ZZ -0.02133 73 4XY 0.03305 74 4XZ 0.01631 75 4YZ 0.00550 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.88735 79 2PY 0.80686 80 2PZ 0.86380 81 3S 0.79859 82 3PX 0.33530 83 3PY 0.35001 84 3PZ 0.68628 85 4XX -0.00296 86 4YY -0.00373 87 4ZZ -0.01870 88 4XY 0.00305 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82481 94 2PY 0.86941 95 2PZ 0.86381 96 3S 0.79860 97 3PX 0.34669 98 3PY 0.33860 99 3PZ 0.68626 100 4XX -0.00531 101 4YY -0.00489 102 4ZZ -0.01870 103 4XY 0.00655 104 4XZ 0.00068 105 4YZ 0.00100 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82915 109 2PY 0.86507 110 2PZ 0.86380 111 3S 0.79861 112 3PX 0.34594 113 3PY 0.33940 114 3PZ 0.68628 115 4XX -0.00554 116 4YY -0.00520 117 4ZZ -0.01870 118 4XY 0.00710 119 4XZ 0.00072 120 4YZ 0.00097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455269 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455300 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779585 7 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 8 B 0.000831 0.002907 -0.030036 0.383123 -0.030043 0.002908 9 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 10 N 0.002243 -0.000062 0.002242 -0.037318 0.356193 -0.037331 11 N 0.002242 -0.037335 0.356197 -0.037332 0.002242 -0.000062 12 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 7 8 9 10 11 12 1 H -0.030045 0.000831 -0.030036 0.002243 0.002242 0.356206 2 H 0.002908 0.002907 0.383129 -0.000062 -0.037335 -0.037336 3 H 0.000832 -0.030036 -0.030052 0.002242 0.356197 0.002241 4 H 0.002907 0.383123 0.002907 -0.037318 -0.037332 -0.000062 5 H -0.030047 -0.030043 0.000833 0.356193 0.002242 0.002242 6 H 0.383118 0.002908 0.002906 -0.037331 -0.000062 -0.037323 7 B 3.477683 -0.009031 -0.009014 0.460188 -0.017041 0.460193 8 B -0.009031 3.477632 -0.009020 0.460201 0.460146 -0.017026 9 B -0.009014 -0.009020 3.477727 -0.017047 0.460208 0.460186 10 N 0.460188 0.460201 -0.017047 6.334983 -0.026634 -0.026659 11 N -0.017041 0.460146 0.460208 -0.026634 6.335000 -0.026635 12 N 0.460193 -0.017026 0.460186 -0.026659 -0.026635 6.335005 Mulliken charges: 1 1 H 0.250388 2 H -0.086718 3 H 0.250379 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 B 0.307349 8 B 0.307408 9 B 0.307271 10 N -0.471001 11 N -0.470996 12 N -0.471033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220625 8 B 0.220705 9 B 0.220553 10 N -0.220622 11 N -0.220616 12 N -0.220645 APT charges: 1 1 H 0.188895 2 H -0.206368 3 H 0.188867 4 H -0.206389 5 H 0.188903 6 H -0.206392 7 B 0.837850 8 B 0.838019 9 B 0.837982 10 N -0.820532 11 N -0.820559 12 N -0.820274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631458 8 B 0.631629 9 B 0.631614 10 N -0.631629 11 N -0.631692 12 N -0.631380 Electronic spatial extent (au): = 476.2529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3444 YYY= -14.3271 ZZZ= 0.0000 XYY= 1.3444 XXY= 14.3284 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8716 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0031 XXXZ= -0.0005 YYYX= -0.0015 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2849 XXZZ= -61.7557 YYZZ= -61.7509 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977453008629D+02 E-N=-9.594932402042D+02 KE= 2.403800902903D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315461 21.954822 2 O -14.315458 21.954830 3 O -14.315456 21.954770 4 O -6.746795 10.796159 5 O -6.746785 10.795267 6 O -6.746779 10.795069 7 O -0.888520 1.824992 8 O -0.835134 1.979210 9 O -0.835125 1.979208 10 O -0.551331 1.276498 11 O -0.524558 1.473073 12 O -0.524540 1.473061 13 O -0.434021 1.481270 14 O -0.433996 1.481362 15 O -0.431977 1.596576 16 O -0.386495 0.902898 17 O -0.361301 1.143105 18 O -0.319961 1.188473 19 O -0.319935 1.188509 20 O -0.275909 1.475451 21 O -0.275902 1.475444 22 V 0.024212 1.052931 23 V 0.024227 1.052950 24 V 0.089536 1.039948 25 V 0.118249 1.085562 26 V 0.118253 1.085563 27 V 0.124965 1.392495 28 V 0.169036 1.091870 29 V 0.196437 1.111786 30 V 0.196450 1.111720 31 V 0.242527 0.752732 32 V 0.271833 1.069748 33 V 0.271844 1.069772 34 V 0.287022 1.027211 35 V 0.345599 1.607739 36 V 0.345632 1.607881 37 V 0.421069 1.588722 38 V 0.454954 1.253574 39 V 0.454964 1.253628 40 V 0.479093 1.517058 41 V 0.479134 1.516999 42 V 0.500827 1.391351 43 V 0.553023 2.133027 44 V 0.553063 2.133164 45 V 0.636767 3.007641 46 V 0.670109 2.913807 47 V 0.763892 2.073273 48 V 0.763948 2.073310 49 V 0.790177 2.857767 50 V 0.790202 2.857743 51 V 0.838043 2.552520 52 V 0.838049 2.552480 53 V 0.874277 1.928421 54 V 0.880281 2.876427 55 V 0.885012 2.845234 56 V 0.889128 2.602125 57 V 0.889142 2.602112 58 V 1.020900 2.261571 59 V 1.072190 2.406962 60 V 1.072218 2.407071 61 V 1.093475 2.039160 62 V 1.110884 2.632585 63 V 1.129020 2.032549 64 V 1.209561 2.101108 65 V 1.209605 2.101139 66 V 1.247101 2.312994 67 V 1.247129 2.313175 68 V 1.308528 2.291379 69 V 1.308560 2.291394 70 V 1.310342 2.176770 71 V 1.421669 2.745395 72 V 1.421764 2.745499 73 V 1.498531 2.514582 74 V 1.662691 3.325431 75 V 1.744718 3.159550 76 V 1.744727 3.159603 77 V 1.802665 3.023592 78 V 1.802685 3.023711 79 V 1.847935 2.817961 80 V 1.847984 2.818021 81 V 1.913981 2.886425 82 V 1.932795 3.310369 83 V 1.932859 3.310473 84 V 1.989146 3.270456 85 V 2.148687 3.311180 86 V 2.148752 3.311236 87 V 2.299234 3.603905 88 V 2.325194 3.124133 89 V 2.330752 3.548023 90 V 2.330761 3.548057 91 V 2.347350 3.141289 92 V 2.347358 3.141277 93 V 2.356633 3.796512 94 V 2.376929 3.711670 95 V 2.376951 3.711677 96 V 2.441158 3.419842 97 V 2.472457 3.627365 98 V 2.496139 3.784188 99 V 2.496221 3.783994 100 V 2.598402 3.553941 101 V 2.598410 3.553963 102 V 2.711242 4.140376 103 V 2.711258 4.140409 104 V 2.735322 3.729372 105 V 2.900575 4.501576 106 V 2.900612 4.501723 107 V 2.901361 4.660914 108 V 3.113370 4.564091 109 V 3.148284 4.609333 110 V 3.148305 4.609323 111 V 3.152460 5.005890 112 V 3.442238 5.692685 113 V 3.442272 5.692767 114 V 3.565769 6.697378 115 V 3.629109 7.638122 116 V 3.629142 7.638131 117 V 4.020352 7.867554 118 V 4.166192 9.795160 119 V 4.166238 9.795101 120 V 4.313085 8.870509 Total kinetic energy from orbitals= 2.403800902903D+02 Exact polarizability: 62.444 0.001 62.439 0.000 0.000 27.639 Approx polarizability: 84.827 0.000 84.819 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: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16533 2 H 1 S Ryd( 2S) 0.00101 0.62895 3 H 1 px Ryd( 2p) 0.00048 2.93131 4 H 1 py Ryd( 2p) 0.00040 2.67221 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 1.07586 0.01004 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00001 2.40008 9 H 2 py Ryd( 2p) 0.00042 2.96278 10 H 2 pz Ryd( 2p) 0.00001 2.22603 11 H 3 S Val( 1S) 0.56574 0.16533 12 H 3 S Ryd( 2S) 0.00101 0.62895 13 H 3 px Ryd( 2p) 0.00049 2.96272 14 H 3 py Ryd( 2p) 0.00039 2.64083 15 H 3 pz Ryd( 2p) 0.00039 2.26813 16 H 4 S Val( 1S) 1.07585 0.01002 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00030 2.80689 19 H 4 py Ryd( 2p) 0.00012 2.55594 20 H 4 pz Ryd( 2p) 0.00001 2.22601 21 H 5 S Val( 1S) 0.56575 0.16533 22 H 5 S Ryd( 2S) 0.00101 0.62898 23 H 5 px Ryd( 2p) 0.00035 2.51128 24 H 5 py Ryd( 2p) 0.00053 3.09232 25 H 5 pz Ryd( 2p) 0.00039 2.26814 26 H 6 S Val( 1S) 1.07586 0.01002 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00033 2.83727 29 H 6 py Ryd( 2p) 0.00010 2.52557 30 H 6 pz Ryd( 2p) 0.00001 2.22602 31 B 7 S Cor( 1S) 1.99917 -6.65181 32 B 7 S Val( 2S) 0.62938 0.07005 33 B 7 S Ryd( 3S) 0.00092 0.77028 34 B 7 S Ryd( 4S) 0.00018 3.14016 35 B 7 px Val( 2p) 0.69726 0.19785 36 B 7 px Ryd( 3p) 0.00361 0.58321 37 B 7 py Val( 2p) 0.54185 0.19342 38 B 7 py Ryd( 3p) 0.00450 0.48783 39 B 7 pz Val( 2p) 0.37017 0.01428 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00153 2.18772 42 B 7 dxz Ryd( 3d) 0.00070 1.52402 43 B 7 dyz Ryd( 3d) 0.00104 1.56371 44 B 7 dx2y2 Ryd( 3d) 0.00174 2.09923 45 B 7 dz2 Ryd( 3d) 0.00050 1.90439 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62941 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77006 49 B 8 S Ryd( 4S) 0.00018 3.14043 50 B 8 px Val( 2p) 0.68211 0.19742 51 B 8 px Ryd( 3p) 0.00370 0.57393 52 B 8 py Val( 2p) 0.55699 0.19381 53 B 8 py Ryd( 3p) 0.00441 0.49714 54 B 8 pz Val( 2p) 0.37014 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00147 2.21209 57 B 8 dxz Ryd( 3d) 0.00073 1.52789 58 B 8 dyz Ryd( 3d) 0.00101 1.55979 59 B 8 dx2y2 Ryd( 3d) 0.00180 2.07474 60 B 8 dz2 Ryd( 3d) 0.00050 1.90436 61 B 9 S Cor( 1S) 1.99917 -6.65182 62 B 9 S Val( 2S) 0.62938 0.07003 63 B 9 S Ryd( 3S) 0.00092 0.77012 64 B 9 S Ryd( 4S) 0.00018 3.14033 65 B 9 px Val( 2p) 0.47927 0.19163 66 B 9 px Ryd( 3p) 0.00486 0.44939 67 B 9 py Val( 2p) 0.75985 0.19962 68 B 9 py Ryd( 3p) 0.00325 0.62160 69 B 9 pz Val( 2p) 0.37019 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44319 71 B 9 dxy Ryd( 3d) 0.00190 2.03055 72 B 9 dxz Ryd( 3d) 0.00117 1.57968 73 B 9 dyz Ryd( 3d) 0.00057 1.50802 74 B 9 dx2y2 Ryd( 3d) 0.00137 2.25636 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38324 -0.58956 78 N 10 S Ryd( 3S) 0.00034 1.59052 79 N 10 S Ryd( 4S) 0.00002 3.78977 80 N 10 px Val( 2p) 1.60160 -0.28160 81 N 10 px Ryd( 3p) 0.00094 1.15469 82 N 10 py Val( 2p) 1.48629 -0.22336 83 N 10 py Ryd( 3p) 0.00238 1.28093 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82008 86 N 10 dxy Ryd( 3d) 0.00014 2.54235 87 N 10 dxz Ryd( 3d) 0.00004 1.98328 88 N 10 dyz Ryd( 3d) 0.00007 1.94402 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73086 90 N 10 dz2 Ryd( 3d) 0.00040 2.36137 91 N 11 S Cor( 1S) 1.99943 -14.13062 92 N 11 S Val( 2S) 1.38323 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59060 94 N 11 S Ryd( 4S) 0.00002 3.78964 95 N 11 px Val( 2p) 1.51202 -0.23636 96 N 11 px Ryd( 3p) 0.00206 1.25274 97 N 11 py Val( 2p) 1.57589 -0.26861 98 N 11 py Ryd( 3p) 0.00126 1.18283 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00032 2.67351 102 N 11 dxz Ryd( 3d) 0.00006 1.95280 103 N 11 dyz Ryd( 3d) 0.00005 1.97452 104 N 11 dx2y2 Ryd( 3d) 0.00022 2.59968 105 N 11 dz2 Ryd( 3d) 0.00040 2.36140 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38323 -0.58956 108 N 12 S Ryd( 3S) 0.00034 1.59066 109 N 12 S Ryd( 4S) 0.00002 3.78961 110 N 12 px Val( 2p) 1.51825 -0.23951 111 N 12 px Ryd( 3p) 0.00198 1.24594 112 N 12 py Val( 2p) 1.56967 -0.26546 113 N 12 py Ryd( 3p) 0.00134 1.18962 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00034 2.69391 117 N 12 dxz Ryd( 3d) 0.00006 1.95491 118 N 12 dyz Ryd( 3d) 0.00005 1.97241 119 N 12 dx2y2 Ryd( 3d) 0.00019 2.57927 120 N 12 dz2 Ryd( 3d) 0.00040 2.36139 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07655 0.00000 1.07586 0.00069 1.07655 H 3 0.43198 0.00000 0.56574 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43197 0.00000 0.56575 0.00228 0.56803 H 6 -0.07655 0.00000 1.07586 0.00069 1.07655 B 7 0.74696 1.99917 2.23867 0.01520 4.25304 B 8 0.74697 1.99917 2.23865 0.01520 4.25303 B 9 0.74693 1.99917 2.23869 0.01520 4.25307 N 10 -1.10239 1.99943 6.09818 0.00478 8.10239 N 11 -1.10238 1.99943 6.09818 0.00478 8.10238 N 12 -1.10239 1.99943 6.09818 0.00478 8.10239 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 12 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0251 -0.0156 0.0000 ( 71.92%) 0.8481* N 12 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7465 0.0111 0.4626 0.0069 0.0000 0.0000 0.0109 0.0000 0.0000 0.0054 -0.0119 2. (1.98670) BD ( 1) H 2 - B 9 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0006 -0.0192 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 -0.0246 0.0008 0.7895 -0.0269 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0236 -0.0098 3. (1.98495) BD ( 1) H 3 - N 11 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0260 0.0140 0.0000 ( 71.92%) 0.8481* N 11 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7739 0.0115 -0.4152 -0.0062 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0067 0.0119 4. (1.98670) BD ( 1) H 4 - B 8 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0163 0.0101 0.0000 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6714 0.0229 -0.4161 0.0142 0.0000 0.0000 0.0211 0.0000 0.0000 0.0105 -0.0098 5. (1.98495) BD ( 1) H 5 - N 10 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0009 -0.0295 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 -0.0274 -0.0004 0.8778 0.0131 0.0000 0.0000 0.0008 0.0000 0.0000 0.0122 0.0119 6. (1.98670) BD ( 1) H 6 - B 7 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0169 0.0091 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6960 -0.0237 -0.3735 0.0127 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0131 -0.0098 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 -0.7134 -0.0196 -0.4157 -0.0544 0.0000 0.0000 0.0376 0.0000 0.0000 0.0250 -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 0.6962 0.0004 0.3598 -0.0159 0.0000 0.0000 0.0060 0.0000 0.0000 0.0040 -0.0085 8. (1.98438) BD ( 1) B 7 - N 12 ( 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 0.0481 -0.0345 -0.8242 -0.0464 0.0000 0.0000 0.0084 0.0000 0.0000 0.0444 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 -0.0853 -0.0135 0.7790 -0.0085 0.0000 0.0000 0.0014 0.0000 0.0000 0.0071 0.0085 9. (1.82090) BD ( 2) B 7 - N 12 ( 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 -0.0115 0.0603 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 -0.0037 -0.0029 0.0000 0.0000 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 -0.7379 -0.0229 0.3704 0.0531 0.0000 0.0000 0.0342 0.0000 0.0000 -0.0295 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 0.7173 -0.0006 -0.3156 0.0159 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0047 0.0085 11. (1.82090) BD ( 2) B 8 - N 10 ( 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0580 -0.0202 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 -0.0006 0.0046 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0033 0.0373 -0.8257 -0.0442 0.0000 0.0000 -0.0029 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 0.0366 0.0140 0.7828 -0.0076 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0072 0.0085 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 0.5588 -0.0174 0.0032 -0.6897 -0.0575 -0.4538 0.0067 0.0000 0.0000 0.0427 0.0000 0.0000 0.0149 -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 0.6320 -0.0141 0.4633 0.0074 0.0000 0.0000 0.0068 0.0000 0.0000 0.0023 -0.0085 14. (1.82092) 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 -0.0465 -0.0401 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 0.0043 -0.0017 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 -0.7167 -0.0569 0.4099 -0.0103 0.0000 0.0000 0.0405 0.0000 0.0000 -0.0201 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 0.6597 -0.0136 -0.4230 -0.0083 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0032 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 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 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 0.0000 0.0000 0.0002 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 0.0000 0.0000 -0.0002 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 -0.0001 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 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1016 0.0631 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.5268 -0.8500 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.90( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0011 0.0348 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1054 0.0564 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4728 0.8812 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.93( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0295 -0.0183 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0036 -0.1195 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.9995 0.0312 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.95( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0307 -0.0165 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0355 -0.7879 0.0191 0.4227 0.0000 0.0000 -0.3684 0.0000 0.0000 0.2445 -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 0.0387 -0.4711 0.0721 -0.8782 0.0000 0.0000 0.0074 0.0000 0.0001 0.0112 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 0.0000 0.0000 0.0001 -0.0476 0.0167 0.0000 0.4639 0.8845 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0262 0.1510 0.0140 -0.0809 0.0000 0.0000 -0.2658 0.0000 0.0000 0.1762 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 0.0001 0.0273 0.0086 0.0508 0.0160 0.0000 0.0000 0.5520 0.0000 0.0000 0.8316 0.0001 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0068 -0.1193 -0.0037 0.0640 0.0000 0.0000 0.2816 0.0000 0.0000 -0.1870 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 -0.5427 0.2698 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0343 0.7601 0.0213 0.4708 0.0000 0.0000 0.3960 0.0000 0.0000 0.1968 -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 0.0431 -0.5247 -0.0695 0.8472 0.0000 0.0000 0.0060 0.0000 0.0000 -0.0120 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 -0.0155 0.0000 -0.5340 0.8440 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 0.0054 0.0253 -0.1456 0.0157 -0.0902 0.0000 0.0000 0.2855 0.0000 0.0000 0.1421 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 0.0002 -0.0001 0.0304 0.0095 -0.0490 -0.0155 0.0000 0.0000 0.4442 0.0000 0.0000 -0.8939 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0066 0.1152 -0.0041 0.0714 0.0000 0.0000 -0.3027 0.0000 0.0000 -0.1505 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.5055 0.3343 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.70%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0013 0.0276 -0.0403 -0.8937 0.0000 0.0000 -0.0275 0.0000 0.0000 -0.4413 -0.0480 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 -0.0818 0.9961 -0.0026 0.0308 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0007 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 -0.0163 0.0000 0.9979 0.0404 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0009 -0.0054 -0.0297 0.1712 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.3182 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 0.0001 0.0001 0.0576 0.0182 0.0018 0.0006 0.0000 0.0000 0.9962 0.0000 0.0000 -0.0622 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0002 0.0043 0.0077 -0.1353 0.0000 0.0001 0.0210 0.0000 -0.0001 0.3374 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7953 0.0000 -0.0374 0.6050 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 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 0.0001 0.0305 -0.0039 -0.9612 0.0000 0.0000 0.0162 0.0000 0.0000 0.2601 -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 0.0000 0.0000 0.0010 0.9947 0.0000 0.0315 0.0000 0.0000 -0.0976 0.0000 0.0000 0.0059 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 0.8798 0.1932 0.0002 0.0010 -0.0050 -0.0341 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.3785 -0.2088 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 84. (0.00001) RY*( 9) N 10 s( 13.23%)p 0.54( 7.21%)d 6.01( 79.56%) 85. (0.00001) RY*(10) N 10 s( 5.33%)p 0.01( 0.04%)d17.77( 94.64%) 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 -0.0183 -0.0034 -0.8474 0.0018 0.4547 0.0000 0.0000 0.2172 0.0000 0.0000 -0.1441 -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 -0.4705 -0.0008 -0.8770 0.0000 0.0000 0.0541 0.0000 0.0000 0.0815 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1932 -0.0045 -0.0301 0.0024 0.0162 0.0000 0.0000 -0.3161 0.0000 0.0000 0.2094 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 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( 41.92%)d 1.39( 58.08%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.97( 94.70%) 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 0.0033 0.8173 0.0021 0.5068 0.0000 0.0000 -0.2334 0.0000 0.0000 -0.1160 -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 0.0000 -0.0005 -0.5244 0.0008 0.8458 0.0000 0.0000 0.0436 0.0000 0.0000 -0.0875 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1930 0.0043 0.0290 0.0027 0.0180 0.0000 0.0000 0.3393 0.0000 0.0000 0.1690 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 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( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 105. (0.00001) RY*(10) N 12 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 106. (0.01234) BD*( 1) H 1 - N 12 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0251 -0.0156 0.0000 ( 28.08%) -0.5299* N 12 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7465 0.0111 0.4626 0.0069 0.0000 0.0000 0.0109 0.0000 0.0000 0.0054 -0.0119 107. (0.00614) BD*( 1) H 2 - B 9 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0006 0.0192 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 0.0246 -0.0008 -0.7895 0.0269 0.0000 0.0000 0.0015 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 11 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0260 0.0140 0.0000 ( 28.08%) -0.5299* N 11 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7739 0.0115 -0.4152 -0.0062 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0067 0.0119 109. (0.00614) BD*( 1) H 4 - B 8 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0163 -0.0101 0.0000 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6714 -0.0229 0.4161 -0.0142 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0105 0.0098 110. (0.01234) BD*( 1) H 5 - N 10 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0009 -0.0295 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 -0.0274 -0.0004 0.8778 0.0131 0.0000 0.0000 0.0008 0.0000 0.0000 0.0122 0.0119 111. (0.00614) BD*( 1) H 6 - B 7 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0169 -0.0091 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6960 0.0237 0.3735 -0.0127 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0131 0.0098 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 -0.7134 -0.0196 -0.4157 -0.0544 0.0000 0.0000 0.0376 0.0000 0.0000 0.0250 -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 0.6962 0.0004 0.3598 -0.0159 0.0000 0.0000 0.0060 0.0000 0.0000 0.0040 -0.0085 113. (0.01539) BD*( 1) B 7 - N 12 ( 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 0.0481 -0.0345 -0.8242 -0.0464 0.0000 0.0000 0.0084 0.0000 0.0000 0.0444 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 -0.0853 -0.0135 0.7790 -0.0085 0.0000 0.0000 0.0014 0.0000 0.0000 0.0071 0.0085 114. (0.17642) BD*( 2) B 7 - N 12 ( 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 -0.0115 0.0603 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 -0.0037 -0.0029 0.0000 0.0000 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 -0.7379 -0.0229 0.3704 0.0531 0.0000 0.0000 0.0342 0.0000 0.0000 -0.0295 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 0.7173 -0.0006 -0.3156 0.0159 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0047 0.0085 116. (0.17640) BD*( 2) B 8 - N 10 ( 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0580 -0.0202 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 -0.0006 0.0046 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0033 0.0373 -0.8257 -0.0442 0.0000 0.0000 -0.0029 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 0.0366 0.0140 0.7828 -0.0076 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0072 0.0085 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 0.5588 -0.0174 0.0032 -0.6897 -0.0575 -0.4538 0.0067 0.0000 0.0000 0.0427 0.0000 0.0000 0.0149 -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 0.6320 -0.0141 0.4633 0.0074 0.0000 0.0000 0.0068 0.0000 0.0000 0.0023 -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 -0.0465 -0.0401 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 0.0043 -0.0017 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 -0.7167 -0.0569 0.4099 -0.0103 0.0000 0.0000 0.0405 0.0000 0.0000 -0.0201 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 0.6597 -0.0136 -0.4230 -0.0083 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0032 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 90.0 210.3 90.0 212.7 2.3 90.0 26.3 4.1 8. BD ( 1) B 7 - N 12 90.0 93.2 90.0 90.9 2.3 90.0 277.3 4.1 9. BD ( 2) B 7 - N 12 90.0 93.2 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 333.2 90.0 330.9 2.3 90.0 157.3 4.1 11. BD ( 2) B 8 - N 10 90.0 333.2 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 90.3 90.0 92.7 2.3 90.0 266.3 4.1 13. BD ( 1) B 9 - N 11 90.0 213.2 90.0 210.9 2.3 90.0 37.3 4.1 14. BD ( 2) B 9 - N 11 90.0 213.2 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 330.4 90.0 332.7 2.3 90.0 146.3 4.1 114. BD*( 2) B 7 - N 12 90.0 93.2 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 333.2 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 213.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 1. BD ( 1) H 1 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 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 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 10 1.65 1.18 0.039 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 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - N 12 1.65 1.18 0.039 8. BD ( 1) B 7 - N 12 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 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 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - 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 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - N 11 1.65 1.18 0.039 12. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - 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 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 10 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 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - 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 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 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 / 57. RY*( 2) B 8 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 /117. BD*( 1) B 8 - 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 / 47. RY*( 2) B 7 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 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 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 - N 12 1.98495 -0.61484 118(v),112(v),113(g),120(g) 46(v),66(v) 2. BD ( 1) H 2 - B 9 1.98670 -0.40393 117(v),113(v),86(v),96(v) 3. BD ( 1) H 3 - N 11 1.98495 -0.61484 120(v),115(v),118(g),117(g) 66(v),56(v) 4. BD ( 1) H 4 - B 8 1.98670 -0.40396 118(v),112(v),76(v),86(v) 5. BD ( 1) H 5 - N 10 1.98495 -0.61482 113(v),117(v),112(g),115(g) 46(v),56(v) 6. BD ( 1) H 6 - B 7 1.98670 -0.40394 115(v),120(v),76(v),96(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),106(v),110(g),109(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98438 -0.68872 120(g),110(v),106(g),107(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82090 -0.27140 119(v),72(v),68(v),23(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68870 112(g),108(v),110(g),111(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82090 -0.27139 114(v),52(v),48(v),39(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98438 -0.68869 118(g),110(v),108(g),107(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68872 117(g),106(v),108(g),109(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82092 -0.27140 116(v),62(v),58(v),31(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68868 113(g),108(v),106(g),111(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65244 115(v),120(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),108(v),110(v) 18. CR ( 1) B 9 1.99917 -6.65245 117(v),113(v),106(v),108(v) 19. CR ( 1) N 10 1.99943 -14.13096 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13096 57(v),67(v),118(g),117(g) 21. CR ( 1) N 12 1.99943 -14.13096 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00102 0.69909 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51065 25. RY*( 4) H 1 0.00001 3.01246 26. RY*( 1) H 2 0.00026 0.73511 27. RY*( 2) H 2 0.00001 2.40008 28. RY*( 3) H 2 0.00001 2.96244 29. RY*( 4) H 2 0.00001 2.22603 30. RY*( 1) H 3 0.00102 0.69908 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51067 33. RY*( 4) H 3 0.00001 3.01250 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.80674 36. RY*( 3) H 4 0.00001 2.55575 37. RY*( 4) H 4 0.00001 2.22601 38. RY*( 1) H 5 0.00102 0.69908 39. RY*( 2) H 5 0.00039 2.26814 40. RY*( 3) H 5 0.00035 2.51071 41. RY*( 4) H 5 0.00001 3.01253 42. RY*( 1) H 6 0.00026 0.73512 43. RY*( 2) H 6 0.00001 2.83709 44. RY*( 3) H 6 0.00001 2.52542 45. RY*( 4) H 6 0.00001 2.22602 46. RY*( 1) B 7 0.00332 0.91849 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92302 50. RY*( 5) B 7 0.00042 2.00902 51. RY*( 6) B 7 0.00021 2.78003 52. RY*( 7) B 7 0.00012 0.81026 53. RY*( 8) B 7 0.00000 2.16668 54. RY*( 9) B 7 0.00000 1.14444 55. RY*( 10) B 7 0.00001 1.89137 56. RY*( 1) B 8 0.00332 0.91857 57. RY*( 2) B 8 0.00272 0.42620 58. RY*( 3) B 8 0.00202 1.57572 59. RY*( 4) B 8 0.00072 0.92290 60. RY*( 5) B 8 0.00042 2.00898 61. RY*( 6) B 8 0.00021 2.78008 62. RY*( 7) B 8 0.00012 0.81034 63. RY*( 8) B 8 0.00000 2.16670 64. RY*( 9) B 8 0.00000 1.14430 65. RY*( 10) B 8 0.00001 1.89135 66. RY*( 1) B 9 0.00332 0.91843 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57574 69. RY*( 4) B 9 0.00072 0.92279 70. RY*( 5) B 9 0.00042 2.00898 71. RY*( 6) B 9 0.00021 2.78021 72. RY*( 7) B 9 0.00012 0.81041 73. RY*( 8) B 9 0.00000 1.14417 74. RY*( 9) B 9 0.00000 2.16910 75. RY*( 10) B 9 0.00001 1.88895 76. RY*( 1) N 10 0.00156 1.47225 77. RY*( 2) N 10 0.00095 1.19042 78. RY*( 3) N 10 0.00010 2.12750 79. RY*( 4) N 10 0.00009 1.25370 80. RY*( 5) N 10 0.00004 1.98328 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43752 83. RY*( 8) N 10 0.00000 1.51029 84. RY*( 9) N 10 0.00001 2.49555 85. RY*( 10) N 10 0.00001 2.22074 86. RY*( 1) N 11 0.00156 1.47223 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12747 89. RY*( 4) N 11 0.00009 1.25303 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50501 92. RY*( 7) N 11 0.00002 3.44037 93. RY*( 8) N 11 0.00000 1.51097 94. RY*( 9) N 11 0.00001 2.49140 95. RY*( 10) N 11 0.00001 2.22200 96. RY*( 1) N 12 0.00156 1.47226 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12709 99. RY*( 4) N 12 0.00009 1.25321 100. RY*( 5) N 12 0.00004 1.98325 101. RY*( 6) N 12 0.00003 2.50502 102. RY*( 7) N 12 0.00002 3.44159 103. RY*( 8) N 12 0.00000 1.51080 104. RY*( 9) N 12 0.00001 2.49024 105. RY*( 10) N 12 0.00001 2.22230 106. BD*( 1) H 1 - N 12 0.01234 0.49147 107. BD*( 1) H 2 - B 9 0.00614 0.50983 108. BD*( 1) H 3 - N 11 0.01234 0.49148 109. BD*( 1) H 4 - B 8 0.00614 0.50981 110. BD*( 1) H 5 - N 10 0.01234 0.49148 111. BD*( 1) H 6 - B 7 0.00614 0.50981 112. BD*( 1) B 7 - N 10 0.01539 0.50523 113. BD*( 1) B 7 - N 12 0.01539 0.50526 114. BD*( 2) B 7 - N 12 0.17642 0.06323 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50519 116. BD*( 2) B 8 - N 10 0.17640 0.06321 119(v),114(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01539 0.50519 118. BD*( 1) B 9 - N 11 0.01539 0.50524 119. BD*( 2) B 9 - N 11 0.17641 0.06322 116(v),114(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50517 ------------------------------- 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 --- -11.3791 0.0008 0.0011 0.0014 9.0995 10.8730 Low frequencies --- 288.5041 290.3971 404.0139 Diagonal vibrational polarizability: 7.3599232 7.3608730 14.1521331 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 -- 288.5040 290.3969 404.0134 Red. masses -- 2.9264 2.9236 1.9244 Frc consts -- 0.1435 0.1453 0.1851 IR Inten -- 0.0000 0.0000 23.6772 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.16 2 1 0.00 0.00 -0.07 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 4 1 0.00 0.00 -0.57 0.00 0.00 -0.41 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 0.63 0.00 0.00 -0.29 0.00 0.00 0.53 7 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 8 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 9 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 12 7 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.1002 525.1825 708.6639 Red. masses -- 6.4522 6.4496 1.1571 Frc consts -- 1.0482 1.0481 0.3424 IR Inten -- 0.6356 0.6399 0.0006 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.05 0.00 -0.23 -0.24 0.00 0.00 0.00 0.70 2 1 0.22 -0.18 0.00 0.12 0.31 0.00 0.00 0.00 0.00 3 1 -0.31 0.18 0.00 -0.10 -0.15 0.00 0.00 0.00 -0.68 4 1 0.26 -0.10 0.00 0.21 0.27 0.00 0.00 0.00 -0.12 5 1 -0.16 0.19 0.00 -0.09 -0.31 0.00 0.00 0.00 -0.01 6 1 0.31 -0.18 0.00 0.13 0.22 0.00 0.00 0.00 0.11 7 5 0.32 -0.17 0.00 -0.05 -0.12 0.00 0.00 0.00 -0.05 8 5 0.08 0.19 0.00 0.30 0.12 0.00 0.00 0.00 0.05 9 5 -0.10 -0.19 0.00 -0.08 0.30 0.00 0.00 0.00 0.00 10 7 0.15 0.20 0.00 0.11 -0.31 0.00 0.00 0.00 0.00 11 7 -0.33 0.17 0.00 0.07 0.16 0.00 0.00 0.00 0.06 12 7 -0.06 -0.23 0.00 -0.32 -0.10 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 710.6091 731.9326 864.4556 Red. masses -- 1.1575 1.2621 7.4063 Frc consts -- 0.3444 0.3984 3.2609 IR Inten -- 0.1905 59.7388 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.42 0.00 0.00 0.54 -0.35 -0.22 0.00 2 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 -0.02 0.00 3 1 0.00 0.00 -0.44 0.00 0.00 0.54 0.36 -0.19 0.00 4 1 0.00 0.00 0.06 0.00 0.00 0.09 0.02 0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.61 -0.01 0.41 0.00 6 1 0.00 0.00 0.07 0.00 0.00 0.08 -0.02 0.01 0.00 7 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 -0.08 0.00 0.00 0.02 -0.01 0.40 0.00 11 7 0.00 0.00 0.04 0.00 0.00 0.02 0.36 -0.19 0.00 12 7 0.00 0.00 0.03 0.00 0.00 0.03 -0.34 -0.21 0.00 10 11 12 A A A Frequencies -- 927.3276 927.6634 936.8366 Red. masses -- 1.4796 1.4802 1.4557 Frc consts -- 0.7497 0.7505 0.7527 IR Inten -- 0.0182 0.0006 236.0166 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.27 2 1 0.00 0.00 -0.18 0.00 0.00 0.76 0.00 0.00 0.49 3 1 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.28 4 1 0.00 0.00 -0.56 0.00 0.00 -0.53 0.00 0.00 0.50 5 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 6 1 0.00 0.00 0.75 0.00 0.00 -0.22 0.00 0.00 0.49 7 5 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.10 8 5 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.10 9 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.3637 944.7422 944.9301 Red. masses -- 1.6481 1.6691 5.4429 Frc consts -- 0.8660 0.8778 2.8634 IR Inten -- 0.0041 0.0040 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.08 0.00 0.11 -0.27 0.00 0.03 -0.06 0.00 2 1 0.38 -0.11 0.00 0.59 0.06 0.00 0.15 0.43 0.00 3 1 0.15 0.29 0.00 -0.09 0.03 0.00 -0.03 0.02 0.00 4 1 -0.27 0.21 0.00 0.30 -0.55 0.00 -0.28 -0.35 0.00 5 1 0.18 -0.07 0.00 0.27 0.06 0.00 0.08 0.00 0.00 6 1 0.32 0.62 0.00 -0.17 0.05 0.00 0.33 -0.16 0.00 7 5 0.04 0.10 0.00 -0.14 0.07 0.00 0.31 -0.16 0.00 8 5 -0.12 -0.02 0.00 0.03 -0.10 0.00 -0.33 -0.23 0.00 9 5 0.06 -0.11 0.00 0.09 0.04 0.00 0.01 0.40 0.00 10 7 0.03 -0.07 0.00 0.04 0.05 0.00 0.01 0.02 0.00 11 7 0.02 0.04 0.00 -0.08 0.04 0.00 -0.01 0.01 0.00 12 7 -0.08 -0.02 0.00 -0.01 -0.06 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 1051.8177 1080.4524 1080.7526 Red. masses -- 1.0305 1.2590 1.2599 Frc consts -- 0.6717 0.8659 0.8671 IR Inten -- 0.0000 0.2023 0.2009 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.26 0.00 -0.23 0.32 0.00 0.23 -0.42 0.00 2 1 0.49 0.02 0.00 -0.18 -0.05 0.00 -0.48 0.00 0.00 3 1 -0.14 -0.27 0.00 0.29 0.53 0.00 0.01 0.10 0.00 4 1 -0.26 0.42 0.00 0.14 -0.30 0.00 -0.24 0.32 0.00 5 1 0.30 0.01 0.00 0.22 -0.03 0.00 0.58 0.03 0.00 6 1 -0.23 -0.43 0.00 -0.24 -0.46 0.00 -0.08 -0.05 0.00 7 5 0.00 0.01 0.00 0.00 -0.03 0.00 -0.05 0.02 0.00 8 5 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.04 0.00 0.00 9 5 -0.01 0.00 0.00 -0.01 -0.05 0.00 -0.02 0.02 0.00 10 7 0.02 0.00 0.00 0.03 -0.03 0.00 0.09 0.02 0.00 11 7 -0.01 -0.02 0.00 0.05 0.08 0.00 -0.02 0.03 0.00 12 7 -0.01 0.02 0.00 -0.06 0.04 0.00 0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1245.2811 1313.9567 1399.9429 Red. masses -- 4.3288 1.4699 1.9465 Frc consts -- 3.9551 1.4952 2.2476 IR Inten -- 0.0000 0.0003 10.7584 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.33 0.00 -0.27 0.43 0.00 0.02 -0.20 0.00 2 1 -0.29 -0.01 0.00 -0.25 -0.01 0.00 -0.31 -0.09 0.00 3 1 -0.18 -0.34 0.00 -0.24 -0.45 0.00 -0.30 -0.51 0.00 4 1 0.15 -0.24 0.00 0.13 -0.21 0.00 -0.01 -0.17 0.00 5 1 0.38 0.01 0.00 0.51 0.02 0.00 -0.41 -0.08 0.00 6 1 0.14 0.25 0.00 0.12 0.22 0.00 -0.24 -0.39 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.08 0.18 0.00 8 5 -0.15 0.24 0.00 0.01 -0.01 0.00 -0.09 0.01 0.00 9 5 0.29 0.01 0.00 -0.01 0.00 0.00 0.14 -0.05 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.05 -0.06 0.00 11 7 -0.07 -0.13 0.00 0.05 0.10 0.00 0.02 0.07 0.00 12 7 -0.08 0.12 0.00 0.06 -0.09 0.00 -0.08 -0.02 0.00 22 23 24 A A A Frequencies -- 1400.3350 1492.0309 1492.3007 Red. masses -- 1.9492 4.2381 4.2301 Frc consts -- 2.2520 5.5587 5.5503 IR Inten -- 10.8828 494.0801 493.9059 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.48 0.00 -0.25 0.26 0.00 0.22 -0.45 0.00 2 1 0.34 -0.06 0.00 -0.11 0.18 0.00 -0.22 -0.09 0.00 3 1 0.01 -0.16 0.00 0.29 0.53 0.00 -0.05 0.09 0.00 4 1 0.26 -0.36 0.00 0.21 -0.04 0.00 -0.01 0.23 0.00 5 1 0.45 -0.05 0.00 0.26 -0.08 0.00 0.55 0.06 0.00 6 1 0.04 -0.14 0.00 -0.13 -0.21 0.00 0.16 -0.11 0.00 7 5 0.09 0.01 0.00 0.11 0.24 0.00 0.16 -0.06 0.00 8 5 -0.08 0.18 0.00 0.04 0.20 0.00 0.20 -0.13 0.00 9 5 -0.15 -0.06 0.00 0.11 0.16 0.00 0.24 -0.06 0.00 10 7 -0.05 -0.06 0.00 -0.12 -0.09 0.00 -0.26 0.03 0.00 11 7 0.08 -0.02 0.00 -0.13 -0.25 0.00 -0.09 0.02 0.00 12 7 -0.02 0.07 0.00 0.02 -0.18 0.00 -0.17 0.17 0.00 25 26 27 A A A Frequencies -- 2641.3005 2641.4416 2651.2865 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5161 4.5166 4.5596 IR Inten -- 283.5192 283.5508 0.0288 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 2 1 -0.02 0.54 0.00 0.02 -0.61 0.00 -0.02 0.58 0.00 3 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 1 0.68 0.42 0.00 0.15 0.09 0.00 -0.48 -0.30 0.00 5 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.21 -0.12 0.00 0.68 -0.36 0.00 0.51 -0.27 0.00 7 5 -0.02 0.01 0.00 -0.07 0.03 0.00 -0.05 0.03 0.00 8 5 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.05 0.03 0.00 9 5 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.06 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 -- 3641.7961 3643.5292 3643.7661 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4143 8.4171 8.4181 IR Inten -- 0.3839 39.4333 39.6287 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.27 0.00 0.25 0.16 0.00 0.68 0.42 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.57 -0.31 0.00 0.66 -0.35 0.00 0.12 -0.07 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.55 0.00 0.02 -0.59 0.00 -0.02 0.58 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 11 7 -0.04 0.02 0.00 -0.05 0.03 0.00 -0.01 0.01 0.00 12 7 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.05 -0.03 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 -- 342.52724 342.57732 685.10456 X 0.99962 -0.02748 0.00000 Y 0.02748 0.99962 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25283 0.12642 Rotational constants (GHZ): 5.26890 5.26813 2.63426 Zero-point vibrational energy 245801.0 (Joules/Mol) 58.74784 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.09 417.82 581.28 755.50 755.62 (Kelvin) 1019.61 1022.41 1053.09 1243.76 1334.22 1334.70 1347.90 1358.73 1359.27 1359.54 1513.33 1554.53 1554.96 1791.68 1890.49 2014.20 2014.77 2146.70 2147.09 3800.24 3800.44 3814.61 5239.73 5242.22 5242.56 Zero-point correction= 0.093621 (Hartree/Particle) Thermal correction to Energy= 0.098832 Thermal correction to Enthalpy= 0.099777 Thermal correction to Gibbs Free Energy= 0.065494 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.619104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.449 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.241 14.487 7.172 Vibration 1 0.685 1.695 1.483 Vibration 2 0.686 1.692 1.472 Vibration 3 0.769 1.461 0.948 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.749884D-30 -30.125006 -69.365390 Total V=0 0.865781D+13 12.937408 29.789483 Vib (Bot) 0.257444D-42 -42.589316 -98.065525 Vib (Bot) 1 0.663384D+00 -0.178235 -0.410401 Vib (Bot) 2 0.658381D+00 -0.181522 -0.417971 Vib (Bot) 3 0.439865D+00 -0.356681 -0.821288 Vib (Bot) 4 0.305956D+00 -0.514340 -1.184313 Vib (Bot) 5 0.305885D+00 -0.514442 -1.184546 Vib (V=0) 0.297234D+01 0.473098 1.089348 Vib (V=0) 1 0.133071D+01 0.124083 0.285712 Vib (V=0) 2 0.132672D+01 0.122779 0.282710 Vib (V=0) 3 0.116594D+01 0.066678 0.153531 Vib (V=0) 4 0.108618D+01 0.035903 0.082669 Vib (V=0) 5 0.108614D+01 0.035888 0.082635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101497D+06 5.006452 11.527781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009657 0.000009996 0.000000427 2 1 -0.000005290 0.000116479 -0.000000947 3 1 -0.000008043 -0.000000291 0.000000125 4 1 -0.000091427 -0.000065953 -0.000000613 5 1 -0.000006470 -0.000006963 0.000000490 6 1 0.000102856 -0.000050199 -0.000000184 7 5 -0.000205694 0.000079215 -0.000001417 8 5 0.000195940 0.000129888 0.000000791 9 5 0.000039280 -0.000181421 0.000002974 10 7 -0.000036442 -0.000000240 0.000000778 11 7 0.000032457 -0.000050834 -0.000001687 12 7 -0.000007510 0.000020323 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205694 RMS 0.000071396 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 --- 0.00856 0.00866 0.01374 0.02650 0.03929 Eigenvalues --- 0.03931 0.04349 0.04709 0.04727 0.05457 Eigenvalues --- 0.05461 0.08140 0.08144 0.13848 0.16549 Eigenvalues --- 0.16599 0.17011 0.17470 0.22386 0.32876 Eigenvalues --- 0.32896 0.60009 0.60021 0.71567 0.74212 Eigenvalues --- 0.99787 0.99841 1.15141 1.15160 1.15393 Angle between quadratic step and forces= 37.99 degrees. Linear search not attempted -- first point. TrRot= 0.000010 -0.000003 0.000002 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.89170 -0.00001 0.00000 -0.00006 -0.00004 3.89166 Y1 2.39896 0.00001 0.00000 0.00012 0.00010 2.39906 Z1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X2 -0.14411 -0.00001 0.00000 -0.00007 -0.00004 -0.14415 Y2 4.99764 0.00012 0.00000 0.00038 0.00037 4.99801 Z2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 X3 -4.02336 -0.00001 0.00000 0.00012 0.00014 -4.02322 Y3 2.17084 0.00000 0.00000 -0.00020 -0.00018 2.17065 Z3 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 -4.25632 -0.00009 0.00000 -0.00012 -0.00012 -4.25643 Y4 -2.62371 -0.00007 0.00000 -0.00016 -0.00014 -2.62385 Z4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X5 0.13196 -0.00001 0.00000 -0.00018 -0.00019 0.13177 Y5 -4.56952 -0.00001 0.00000 -0.00012 -0.00012 -4.56965 Z5 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 X6 4.40025 0.00010 0.00000 0.00013 0.00013 4.40038 Y6 -2.37425 -0.00005 0.00000 0.00001 -0.00001 -2.37426 Z6 0.00007 0.00000 0.00000 -0.00007 -0.00006 0.00001 X7 2.41315 -0.00021 0.00000 -0.00038 -0.00038 2.41277 Y7 -1.30186 0.00008 0.00000 0.00010 0.00009 -1.30177 Z7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 X8 -2.33415 0.00020 0.00000 0.00027 0.00028 -2.33388 Y8 -1.43888 0.00013 0.00000 0.00014 0.00014 -1.43874 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -0.07910 0.00004 0.00000 0.00011 0.00013 -0.07897 Y9 2.74057 -0.00018 0.00000 -0.00011 -0.00011 2.74046 Z9 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X10 0.07681 -0.00004 0.00000 -0.00010 -0.00010 0.07671 Y10 -2.66227 0.00000 0.00000 -0.00012 -0.00012 -2.66239 Z10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 X11 -2.34421 0.00003 0.00000 0.00019 0.00021 -2.34400 Y11 1.26470 -0.00005 0.00000 -0.00008 -0.00008 1.26462 Z11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X12 2.26745 -0.00001 0.00000 -0.00002 0.00000 2.26745 Y12 1.39770 0.00002 0.00000 0.00008 0.00007 1.39777 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.389247D-07 Optimization completed. -- Stationary point found. 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FOR A LATER HOUR. Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:34:02 2018.