Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\by416\Desktop\MO lab\borazine_freq_by416.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.11836 -2.39781 -0.00003 H -2.63576 0.23037 -0.00004 H 1.51738 2.16743 -0.00003 B 0.83206 1.18852 0.00008 B -1.44535 0.12633 0.00009 B 0.61327 -1.31486 0.00008 N -0.59572 1.27723 -0.0001 H -1.02251 2.1923 0.00034 N 1.40401 -0.12271 -0.0001 H 2.40988 -0.21061 0.00034 N -0.80827 -1.15452 -0.0001 H -1.38735 -1.98166 0.00034 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 1.118360 -2.397810 -0.000032 2 1 0 -2.635761 0.230374 -0.000036 3 1 0 1.517376 2.167425 -0.000028 4 5 0 0.832063 1.188518 0.000083 5 5 0 -1.445346 0.126327 0.000087 6 5 0 0.613268 -1.314855 0.000082 7 7 0 -0.595724 1.277234 -0.000104 8 1 0 -1.022506 2.192301 0.000335 9 7 0 1.404008 -0.122707 -0.000104 10 1 0 2.409875 -0.210607 0.000343 11 7 0 -0.808273 -1.154522 -0.000104 12 1 0 -1.387350 -1.981664 0.000343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582660 0.000000 3 H 4.582639 4.582654 0.000000 4 B 3.597737 3.597755 1.194953 0.000000 5 B 3.597757 1.194953 3.597750 2.512935 0.000000 6 B 1.194952 3.597766 3.597733 2.512916 2.512946 7 N 4.055124 2.292960 2.292953 1.430541 1.430540 8 H 5.064822 2.540029 2.540004 2.108793 2.108801 9 N 2.292965 4.055170 2.292936 1.430536 2.860216 10 H 2.540053 5.064870 2.539998 2.108801 3.869916 11 N 2.292963 2.292956 4.055117 2.860164 1.430537 12 H 2.540032 2.540008 5.064817 3.869864 2.108789 6 7 8 9 10 6 B 0.000000 7 N 2.860173 0.000000 8 H 3.869871 1.009698 0.000000 9 N 1.430555 2.441058 3.353689 0.000000 10 H 2.108829 3.353699 4.189893 1.009700 0.000000 11 N 1.430554 2.441027 3.353673 2.441071 3.353722 12 H 2.108816 3.353668 4.189880 3.353714 4.189936 11 12 11 N 0.000000 12 H 1.009700 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 -1.115857 2.398976 -0.000032 2 1 0 2.635519 -0.233124 -0.000036 3 1 0 -1.519637 -2.165840 -0.000028 4 5 0 -0.833303 -1.187649 0.000083 5 5 0 1.445213 -0.127835 0.000087 6 5 0 -0.611896 1.315494 0.000082 7 7 0 0.594391 -1.277855 -0.000104 8 1 0 1.020218 -2.193367 0.000335 9 7 0 -1.403879 0.124172 -0.000104 10 1 0 -2.409654 0.213122 0.000343 11 7 0 0.809477 1.153678 -0.000104 12 1 0 1.389417 1.980215 0.000343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2693798 5.2692198 2.6346499 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 197.7587131307 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) = -242.684591827 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.74D+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= 3.04D+00 4.87D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.21D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.60D-05 1.59D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.18D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.17D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.58D-14 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 -- -14.31545 -14.31545 -14.31543 -6.74677 -6.74676 Alpha occ. eigenvalues -- -6.74675 -0.88857 -0.83516 -0.83515 -0.55136 Alpha occ. eigenvalues -- -0.52457 -0.52457 -0.43401 -0.43401 -0.43201 Alpha occ. eigenvalues -- -0.38647 -0.36133 -0.31994 -0.31994 -0.27593 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08953 0.11825 0.11826 Alpha virt. eigenvalues -- 0.12500 0.16903 0.19645 0.19645 0.24252 Alpha virt. eigenvalues -- 0.27184 0.27185 0.28705 0.34567 0.34570 Alpha virt. eigenvalues -- 0.42107 0.45499 0.45499 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50088 0.55309 0.55311 0.63690 0.67026 Alpha virt. eigenvalues -- 0.76389 0.76398 0.79019 0.79020 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87423 0.88029 0.88498 0.88912 Alpha virt. eigenvalues -- 0.88912 1.02088 1.07225 1.07226 1.09349 Alpha virt. eigenvalues -- 1.11084 1.12901 1.20961 1.20962 1.24716 Alpha virt. eigenvalues -- 1.24718 1.30859 1.30860 1.31031 1.42179 Alpha virt. eigenvalues -- 1.42179 1.49854 1.66285 1.74484 1.74486 Alpha virt. eigenvalues -- 1.80273 1.80276 1.84800 1.84802 1.91406 Alpha virt. eigenvalues -- 1.93289 1.93290 1.98912 2.14882 2.14883 Alpha virt. eigenvalues -- 2.29928 2.32515 2.33081 2.33082 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35666 2.37702 2.37702 2.44117 Alpha virt. eigenvalues -- 2.47264 2.49625 2.49626 2.59842 2.59842 Alpha virt. eigenvalues -- 2.71140 2.71140 2.73537 2.90061 2.90062 Alpha virt. eigenvalues -- 2.90150 3.11338 3.14824 3.14825 3.15242 Alpha virt. eigenvalues -- 3.44234 3.44235 3.56573 3.62924 3.62926 Alpha virt. eigenvalues -- 4.02053 4.16628 4.16629 4.31331 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31545 -14.31545 -14.31543 -6.74677 -6.74676 1 1 H 1S 0.00001 0.00001 0.00000 -0.00084 0.00013 2 2S 0.00002 0.00004 0.00003 0.00313 0.00252 3 3PX 0.00000 -0.00001 0.00000 0.00004 -0.00003 4 3PY 0.00001 0.00002 0.00000 -0.00007 0.00014 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00001 0.00001 -0.00034 -0.00072 7 2S 0.00001 0.00004 0.00004 0.00343 0.00201 8 3PX -0.00001 0.00001 0.00002 0.00006 -0.00010 9 3PY 0.00000 -0.00001 0.00000 0.00004 -0.00004 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00031 -0.00041 12 2S 0.00002 0.00004 0.00004 0.00345 0.00220 13 3PX 0.00000 0.00000 -0.00001 -0.00007 0.00007 14 3PY -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 B 1S 0.00000 0.00001 0.00001 0.20922 0.41690 17 2S 0.00015 0.00007 0.00018 0.01202 0.02381 18 2PX -0.00015 -0.00007 0.00041 0.00054 0.00053 19 2PY 0.00035 0.00017 0.00002 0.00068 0.00091 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00048 -0.00007 -0.00053 -0.00065 -0.00376 22 3PX 0.00013 0.00012 -0.00026 0.00356 0.00092 23 3PY -0.00025 -0.00003 0.00005 0.00427 0.00267 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00001 0.00030 -0.00175 -0.00322 26 4YY 0.00023 0.00009 -0.00001 -0.00119 -0.00377 27 4ZZ -0.00005 -0.00001 -0.00006 -0.00212 -0.00428 28 4XY -0.00013 -0.00005 -0.00004 0.00026 0.00019 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 B 1S 0.00000 0.00001 0.00001 0.25211 0.84246 32 2S -0.00004 0.00016 0.00019 0.01446 0.04804 33 2PX 0.00006 -0.00018 -0.00028 -0.00095 -0.00175 34 2PY -0.00012 0.00036 -0.00029 0.00003 0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00028 -0.00040 -0.00053 -0.00116 -0.00887 37 3PX -0.00011 0.00004 0.00013 -0.00541 -0.00112 38 3PY 0.00010 -0.00026 0.00023 -0.00001 0.00059 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 0.00003 0.00009 -0.00161 -0.00748 41 4YY -0.00009 0.00021 0.00021 -0.00210 -0.00724 42 4ZZ 0.00003 -0.00004 -0.00006 -0.00257 -0.00868 43 4XY 0.00005 -0.00015 0.00017 -0.00028 0.00026 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 6 B 1S 0.00000 0.00001 0.00000 0.93724 -0.31953 47 2S 0.00010 0.00022 0.00005 0.05347 -0.01812 48 2PX -0.00035 0.00030 0.00003 0.00088 -0.00011 49 2PY -0.00031 -0.00020 -0.00005 -0.00190 0.00016 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00028 -0.00066 0.00001 -0.00940 0.00510 52 3PX 0.00028 -0.00019 0.00003 0.00119 0.00202 53 3PY 0.00020 0.00007 -0.00006 -0.00263 -0.00502 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00003 0.00031 0.00003 -0.00802 0.00299 56 4YY 0.00019 0.00005 0.00001 -0.00813 0.00339 57 4ZZ -0.00003 -0.00007 0.00000 -0.00965 0.00333 58 4XY 0.00018 0.00003 0.00001 0.00005 -0.00048 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 7 N 1S -0.03036 -0.08324 0.98863 0.00011 -0.00026 62 2S -0.00104 -0.00285 0.03470 0.00088 0.00042 63 2PX -0.00001 -0.00002 0.00019 -0.00009 -0.00005 64 2PY 0.00002 0.00005 -0.00041 0.00021 0.00031 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00018 -0.00048 0.00439 -0.00766 -0.00376 67 3PX 0.00005 0.00005 -0.00001 0.00141 0.00052 68 3PY -0.00004 -0.00013 0.00002 -0.00326 -0.00340 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00023 0.00070 -0.00857 0.00044 -0.00009 71 4YY 0.00025 0.00064 -0.00841 0.00036 -0.00020 72 4ZZ 0.00027 0.00074 -0.00842 0.00051 0.00040 73 4XY 0.00003 0.00002 -0.00011 0.00007 0.00024 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00022 -0.00020 -0.00010 77 2S -0.00002 -0.00004 -0.00045 -0.00006 0.00050 78 3PX 0.00000 -0.00002 0.00004 -0.00001 0.00002 79 3PY 0.00001 0.00003 -0.00009 0.00006 0.00036 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.92077 0.36596 0.05910 -0.00013 0.00015 82 2S 0.03230 0.01289 0.00213 0.00075 0.00063 83 2PX -0.00042 -0.00016 -0.00001 0.00035 0.00011 84 2PY 0.00004 0.00001 0.00000 0.00011 -0.00015 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00413 0.00156 0.00018 -0.00666 -0.00545 87 3PX 0.00007 -0.00008 -0.00011 -0.00434 -0.00202 88 3PY 0.00000 -0.00001 0.00003 -0.00127 0.00185 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00776 -0.00314 -0.00055 -0.00005 0.00032 91 4YY -0.00802 -0.00320 -0.00054 0.00025 0.00041 92 4ZZ -0.00786 -0.00310 -0.00048 0.00055 0.00033 93 4XY -0.00002 -0.00003 0.00002 0.00021 -0.00018 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00020 0.00009 0.00003 -0.00018 -0.00014 97 2S -0.00039 -0.00022 -0.00009 0.00033 -0.00016 98 3PX -0.00010 -0.00002 0.00001 0.00028 -0.00005 99 3PY 0.00001 0.00000 0.00000 0.00026 -0.00029 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.36945 0.91890 0.06603 -0.00015 0.00000 102 2S -0.01292 0.03227 0.00237 0.00075 0.00055 103 2PX -0.00010 0.00024 0.00001 -0.00031 0.00007 104 2PY -0.00015 0.00034 0.00001 -0.00021 -0.00028 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00172 0.00407 0.00021 -0.00659 -0.00483 107 3PX 0.00008 0.00001 0.00005 0.00371 -0.00066 108 3PY 0.00008 0.00000 0.00010 0.00259 0.00363 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00315 -0.00795 -0.00058 0.00028 -0.00003 111 4YY 0.00314 -0.00785 -0.00063 -0.00012 0.00038 112 4ZZ 0.00317 -0.00782 -0.00054 0.00055 0.00036 113 4XY -0.00008 0.00012 -0.00001 -0.00014 -0.00019 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00007 0.00021 0.00003 -0.00017 -0.00013 117 2S 0.00011 -0.00043 -0.00010 0.00036 0.00008 118 3PX -0.00003 0.00005 -0.00001 -0.00038 0.00032 119 3PY -0.00005 0.00007 -0.00001 -0.00007 -0.00035 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74675 -0.88857 -0.83516 -0.83515 -0.55136 1 1 H 1S 0.00001 0.01312 0.00208 -0.01351 -0.01442 2 2S 0.00090 -0.00099 -0.00031 0.00198 -0.00445 3 3PX -0.00010 0.00076 -0.00138 -0.00112 -0.00092 4 3PY 0.00000 -0.00163 -0.00100 0.00179 0.00199 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00030 0.01312 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Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55191 3 3PX 0.00126 4 3PY 0.00429 5 3PZ 0.00052 6 2 H 1S 0.52875 7 2S 0.55190 8 3PX 0.00509 9 3PY 0.00046 10 3PZ 0.00052 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00198 14 3PY 0.00358 15 3PZ 0.00052 16 4 B 1S 1.99177 17 2S 0.54678 18 2PX 0.61508 19 2PY 0.63081 20 2PZ 0.25168 21 3S 0.24539 22 3PX 0.06558 23 3PY 0.09273 24 3PZ 0.16723 25 4XX 0.02904 26 4YY 0.02679 27 4ZZ -0.02133 28 4XY 0.02920 29 4XZ 0.01275 30 4YZ 0.00907 31 5 B 1S 1.99177 32 2S 0.54677 33 2PX 0.64571 34 2PY 0.60017 35 2PZ 0.25167 36 3S 0.24545 37 3PX 0.11845 38 3PY 0.03993 39 3PZ 0.16728 40 4XX 0.02279 41 4YY 0.02929 42 4ZZ -0.02133 43 4XY 0.03294 44 4XZ 0.00558 45 4YZ 0.01624 46 6 B 1S 1.99177 47 2S 0.54677 48 2PX 0.60803 49 2PY 0.63784 50 2PZ 0.25167 51 3S 0.24545 52 3PX 0.05350 53 3PY 0.10492 54 3PZ 0.16726 55 4XX 0.02938 56 4YY 0.02513 57 4ZZ -0.02133 58 4XY 0.03051 59 4XZ 0.01439 60 4YZ 0.00742 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.87314 64 2PY 0.82115 65 2PZ 0.86382 66 3S 0.79859 67 3PX 0.33788 68 3PY 0.34740 69 3PZ 0.68623 70 4XX -0.00457 71 4YY -0.00507 72 4ZZ -0.01870 73 4XY 0.00600 74 4XZ 0.00103 75 4YZ 0.00066 76 8 H 1S 0.52089 77 2S 0.20146 78 3PX 0.00747 79 3PY 0.01281 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77182 83 2PX 0.80742 84 2PY 0.88688 85 2PZ 0.86380 86 3S 0.79855 87 3PX 0.34994 88 3PY 0.33535 89 3PZ 0.68624 90 4XX -0.00380 91 4YY -0.00304 92 4ZZ -0.01870 93 4XY 0.00318 94 4XZ 0.00056 95 4YZ 0.00113 96 10 H 1S 0.52088 97 2S 0.20145 98 3PX 0.01422 99 3PY 0.00606 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.86087 104 2PY 0.83342 105 2PZ 0.86380 106 3S 0.79856 107 3PX 0.34012 108 3PY 0.34517 109 3PZ 0.68625 110 4XX -0.00545 111 4YY -0.00572 112 4ZZ -0.01870 113 4XY 0.00752 114 4XZ 0.00094 115 4YZ 0.00075 116 12 H 1S 0.52088 117 2S 0.20145 118 3PX 0.00873 119 3PY 0.01155 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779581 -0.000098 -0.000098 0.002909 0.002908 0.383124 2 H -0.000098 0.779579 -0.000098 0.002908 0.383128 0.002909 3 H -0.000098 -0.000098 0.779606 0.383120 0.002909 0.002910 4 B 0.002909 0.002908 0.383120 3.477619 -0.009069 -0.009056 5 B 0.002908 0.383128 0.002909 -0.009069 3.477739 -0.009054 6 B 0.383124 0.002909 0.002910 -0.009056 -0.009054 3.477736 7 N -0.000062 -0.037328 -0.037339 0.460182 0.460232 -0.017071 8 H 0.000008 -0.003446 -0.003446 -0.030039 -0.030053 0.000835 9 N -0.037324 -0.000062 -0.037333 0.460249 -0.017063 0.460237 10 H -0.003447 0.000008 -0.003448 -0.030042 0.000835 -0.030048 11 N -0.037322 -0.037325 -0.000062 -0.017050 0.460249 0.460226 12 H -0.003448 -0.003448 0.000008 0.000834 -0.030045 -0.030045 7 8 9 10 11 12 1 H -0.000062 0.000008 -0.037324 -0.003447 -0.037322 -0.003448 2 H -0.037328 -0.003446 -0.000062 0.000008 -0.037325 -0.003448 3 H -0.037339 -0.003446 -0.037333 -0.003448 -0.000062 0.000008 4 B 0.460182 -0.030039 0.460249 -0.030042 -0.017050 0.000834 5 B 0.460232 -0.030053 -0.017063 0.000835 0.460249 -0.030045 6 B -0.017071 0.000835 0.460237 -0.030048 0.460226 -0.030045 7 N 6.334931 0.356197 -0.026592 0.002243 -0.026629 0.002244 8 H 0.356197 0.455306 0.002242 -0.000108 0.002243 -0.000108 9 N -0.026592 0.002242 6.334816 0.356203 -0.026633 0.002243 10 H 0.002243 -0.000108 0.356203 0.455282 0.002243 -0.000108 11 N -0.026629 0.002243 -0.026633 0.002243 6.334830 0.356209 12 H 0.002244 -0.000108 0.002243 -0.000108 0.356209 0.455279 Mulliken charges: 1 1 H -0.086731 2 H -0.086726 3 H -0.086729 4 B 0.307435 5 B 0.307285 6 B 0.307295 7 N -0.471009 8 H 0.250369 9 N -0.470983 10 H 0.250387 11 N -0.470978 12 H 0.250384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.220706 5 B 0.220559 6 B 0.220564 7 N -0.220639 9 N -0.220595 11 N -0.220594 APT charges: 1 1 H -0.206389 2 H -0.206388 3 H -0.206436 4 B 0.837967 5 B 0.837957 6 B 0.838007 7 N -0.820489 8 H 0.188843 9 N -0.820565 10 H 0.188927 11 N -0.820316 12 H 0.188883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 B 0.631531 5 B 0.631569 6 B 0.631618 7 N -0.631646 9 N -0.631638 11 N -0.631433 Electronic spatial extent (au): = 476.1996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0025 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2440 YY= -33.2441 ZZ= -36.8201 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1921 YY= 1.1920 ZZ= -2.3840 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.8917 YYY= -3.7646 ZZZ= 0.0011 XYY= 13.8904 XXY= 3.7650 XXZ= 0.0056 XZZ= -0.0002 YZZ= -0.0003 YYZ= 0.0055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8406 YYYY= -303.8359 ZZZZ= -36.6026 XXXY= 0.0017 XXXZ= -0.0082 YYYX= 0.0011 YYYZ= -0.0020 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2800 XXZZ= -61.7475 YYZZ= -61.7455 XXYZ= 0.0023 YYXZ= 0.0081 ZZXY= 0.0002 N-N= 1.977587131307D+02 E-N=-9.595210423579D+02 KE= 2.403814391834D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315451 21.954817 2 O -14.315448 21.954790 3 O -14.315433 21.954794 4 O -6.746768 10.796056 5 O -6.746756 10.795430 6 O -6.746751 10.794983 7 O -0.888570 1.825055 8 O -0.835156 1.979288 9 O -0.835150 1.979286 10 O -0.551363 1.276476 11 O -0.524569 1.473259 12 O -0.524566 1.473266 13 O -0.434014 1.481378 14 O -0.434006 1.481398 15 O -0.432011 1.596696 16 O -0.386469 0.902882 17 O -0.361333 1.143149 18 O -0.319943 1.188400 19 O -0.319939 1.188403 20 O -0.275928 1.475442 21 O -0.275919 1.475474 22 V 0.024237 1.052974 23 V 0.024243 1.052992 24 V 0.089530 1.039749 25 V 0.118253 1.085509 26 V 0.118259 1.085498 27 V 0.125001 1.392364 28 V 0.169029 1.091847 29 V 0.196446 1.111663 30 V 0.196454 1.111699 31 V 0.242519 0.752660 32 V 0.271841 1.069660 33 V 0.271846 1.069671 34 V 0.287051 1.027176 35 V 0.345667 1.607482 36 V 0.345702 1.607794 37 V 0.421074 1.588817 38 V 0.454991 1.253621 39 V 0.454994 1.253621 40 V 0.479093 1.517023 41 V 0.479126 1.516979 42 V 0.500882 1.391519 43 V 0.553092 2.133418 44 V 0.553107 2.133312 45 V 0.636904 3.007946 46 V 0.670259 2.914069 47 V 0.763889 2.072979 48 V 0.763980 2.072817 49 V 0.790191 2.857724 50 V 0.790196 2.857702 51 V 0.838017 2.553047 52 V 0.838023 2.553092 53 V 0.874235 1.925572 54 V 0.880292 2.876515 55 V 0.884976 2.847902 56 V 0.889118 2.602126 57 V 0.889120 2.602159 58 V 1.020882 2.261463 59 V 1.072254 2.407063 60 V 1.072259 2.407131 61 V 1.093487 2.039224 62 V 1.110842 2.632648 63 V 1.129007 2.032728 64 V 1.209610 2.101174 65 V 1.209616 2.101179 66 V 1.247157 2.313033 67 V 1.247175 2.313059 68 V 1.308586 2.291515 69 V 1.308596 2.291529 70 V 1.310309 2.176828 71 V 1.421786 2.745460 72 V 1.421794 2.745455 73 V 1.498542 2.514602 74 V 1.662849 3.325695 75 V 1.744844 3.159476 76 V 1.744863 3.159569 77 V 1.802729 3.024112 78 V 1.802763 3.023949 79 V 1.848005 2.818045 80 V 1.848019 2.818050 81 V 1.914059 2.886492 82 V 1.932888 3.310735 83 V 1.932900 3.310766 84 V 1.989116 3.270365 85 V 2.148817 3.311360 86 V 2.148828 3.311371 87 V 2.299280 3.604095 88 V 2.325153 3.124108 89 V 2.330811 3.548127 90 V 2.330816 3.548141 91 V 2.347313 3.141248 92 V 2.347315 3.141250 93 V 2.356658 3.796604 94 V 2.377020 3.711758 95 V 2.377025 3.711755 96 V 2.441168 3.419814 97 V 2.472640 3.627576 98 V 2.496248 3.784142 99 V 2.496258 3.784128 100 V 2.598415 3.553988 101 V 2.598420 3.553990 102 V 2.711396 4.140733 103 V 2.711404 4.140738 104 V 2.735375 3.729471 105 V 2.900614 4.502011 106 V 2.900624 4.502027 107 V 2.901496 4.661667 108 V 3.113376 4.564314 109 V 3.148243 4.609204 110 V 3.148247 4.609235 111 V 3.152418 5.005917 112 V 3.442340 5.692619 113 V 3.442350 5.692647 114 V 3.565728 6.697512 115 V 3.629238 7.638245 116 V 3.629258 7.638239 117 V 4.020530 7.868254 118 V 4.166278 9.795463 119 V 4.166288 9.795431 120 V 4.313308 8.870194 Total kinetic energy from orbitals= 2.403814391834D+02 Exact polarizability: 62.437 0.001 62.438 0.000 0.000 27.640 Approx polarizability: 84.813 0.000 84.813 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 frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73749 3 H 1 px Ryd( 2p) 0.00008 2.49977 4 H 1 py Ryd( 2p) 0.00034 2.86298 5 H 1 pz Ryd( 2p) 0.00001 2.22600 6 H 2 S Val( 1S) 1.07584 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73749 8 H 2 px Ryd( 2p) 0.00041 2.95888 9 H 2 py Ryd( 2p) 0.00001 2.40388 10 H 2 pz Ryd( 2p) 0.00001 2.22600 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73751 13 H 3 px Ryd( 2p) 0.00014 2.58548 14 H 3 py Ryd( 2p) 0.00028 2.77728 15 H 3 pz Ryd( 2p) 0.00001 2.22600 16 B 4 S Cor( 1S) 1.99917 -6.65177 17 B 4 S Val( 2S) 0.62934 0.07011 18 B 4 S Ryd( 3S) 0.00092 0.77037 19 B 4 S Ryd( 4S) 0.00018 3.14001 20 B 4 px Val( 2p) 0.57177 0.19430 21 B 4 px Ryd( 3p) 0.00433 0.50621 22 B 4 py Val( 2p) 0.66741 0.19701 23 B 4 py Ryd( 3p) 0.00378 0.56491 24 B 4 pz Val( 2p) 0.37018 0.01430 25 B 4 pz Ryd( 3p) 0.00048 0.44324 26 B 4 dxy Ryd( 3d) 0.00143 2.23103 27 B 4 dxz Ryd( 3d) 0.00097 1.55612 28 B 4 dyz Ryd( 3d) 0.00077 1.53170 29 B 4 dx2y2 Ryd( 3d) 0.00184 2.05617 30 B 4 dz2 Ryd( 3d) 0.00050 1.90444 31 B 5 S Cor( 1S) 1.99917 -6.65177 32 B 5 S Val( 2S) 0.62935 0.07011 33 B 5 S Ryd( 3S) 0.00092 0.77039 34 B 5 S Ryd( 4S) 0.00018 3.13994 35 B 5 px Val( 2p) 0.75797 0.19959 36 B 5 px Ryd( 3p) 0.00326 0.62044 37 B 5 py Val( 2p) 0.48121 0.19171 38 B 5 py Ryd( 3p) 0.00485 0.45056 39 B 5 pz Val( 2p) 0.37020 0.01429 40 B 5 pz Ryd( 3p) 0.00048 0.44319 41 B 5 dxy Ryd( 3d) 0.00189 2.03685 42 B 5 dxz Ryd( 3d) 0.00057 1.50858 43 B 5 dyz Ryd( 3d) 0.00117 1.57924 44 B 5 dx2y2 Ryd( 3d) 0.00138 2.25035 45 B 5 dz2 Ryd( 3d) 0.00050 1.90442 46 B 6 S Cor( 1S) 1.99917 -6.65178 47 B 6 S Val( 2S) 0.62935 0.07009 48 B 6 S Ryd( 3S) 0.00092 0.77036 49 B 6 S Ryd( 4S) 0.00018 3.13999 50 B 6 px Val( 2p) 0.52902 0.19307 51 B 6 px Ryd( 3p) 0.00457 0.47992 52 B 6 py Val( 2p) 0.71015 0.19822 53 B 6 py Ryd( 3p) 0.00354 0.59110 54 B 6 pz Val( 2p) 0.37018 0.01429 55 B 6 pz Ryd( 3p) 0.00048 0.44324 56 B 6 dxy Ryd( 3d) 0.00159 2.16288 57 B 6 dxz Ryd( 3d) 0.00107 1.56702 58 B 6 dyz Ryd( 3d) 0.00067 1.52078 59 B 6 dx2y2 Ryd( 3d) 0.00168 2.12425 60 B 6 dz2 Ryd( 3d) 0.00050 1.90442 61 N 7 S Cor( 1S) 1.99943 -14.13057 62 N 7 S Val( 2S) 1.38319 -0.58954 63 N 7 S Ryd( 3S) 0.00034 1.59052 64 N 7 S Ryd( 4S) 0.00002 3.78986 65 N 7 px Val( 2p) 1.58118 -0.27129 66 N 7 px Ryd( 3p) 0.00120 1.17709 67 N 7 py Val( 2p) 1.50674 -0.23369 68 N 7 py Ryd( 3p) 0.00212 1.25857 69 N 7 pz Val( 2p) 1.62702 -0.22312 70 N 7 pz Ryd( 3p) 0.00006 0.82008 71 N 7 dxy Ryd( 3d) 0.00029 2.65286 72 N 7 dxz Ryd( 3d) 0.00005 1.97641 73 N 7 dyz Ryd( 3d) 0.00006 1.95104 74 N 7 dx2y2 Ryd( 3d) 0.00025 2.62061 75 N 7 dz2 Ryd( 3d) 0.00040 2.36153 76 H 8 S Val( 1S) 0.56575 0.16532 77 H 8 S Ryd( 2S) 0.00101 0.62899 78 H 8 px Ryd( 2p) 0.00038 2.61430 79 H 8 py Ryd( 2p) 0.00050 2.98936 80 H 8 pz Ryd( 2p) 0.00039 2.26814 81 N 9 S Cor( 1S) 1.99943 -14.13059 82 N 9 S Val( 2S) 1.38319 -0.58955 83 N 9 S Ryd( 3S) 0.00034 1.59077 84 N 9 S Ryd( 4S) 0.00002 3.78963 85 N 9 px Val( 2p) 1.48709 -0.22378 86 N 9 px Ryd( 3p) 0.00236 1.28012 87 N 9 py Val( 2p) 1.60085 -0.28122 88 N 9 py Ryd( 3p) 0.00095 1.15557 89 N 9 pz Val( 2p) 1.62701 -0.22313 90 N 9 pz Ryd( 3p) 0.00005 0.82008 91 N 9 dxy Ryd( 3d) 0.00015 2.54761 92 N 9 dxz Ryd( 3d) 0.00007 1.94433 93 N 9 dyz Ryd( 3d) 0.00004 1.98309 94 N 9 dx2y2 Ryd( 3d) 0.00038 2.72583 95 N 9 dz2 Ryd( 3d) 0.00040 2.36153 96 H 10 S Val( 1S) 0.56574 0.16532 97 H 10 S Ryd( 2S) 0.00101 0.62898 98 H 10 px Ryd( 2p) 0.00053 3.08837 99 H 10 py Ryd( 2p) 0.00035 2.51526 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13058 102 N 11 S Val( 2S) 1.38319 -0.58955 103 N 11 S Ryd( 3S) 0.00034 1.59083 104 N 11 S Ryd( 4S) 0.00002 3.78956 105 N 11 px Val( 2p) 1.56363 -0.26243 106 N 11 px Ryd( 3p) 0.00141 1.19632 107 N 11 py Val( 2p) 1.52432 -0.24258 108 N 11 py Ryd( 3p) 0.00190 1.23933 109 N 11 pz Val( 2p) 1.62702 -0.22313 110 N 11 pz Ryd( 3p) 0.00005 0.82006 111 N 11 dxy Ryd( 3d) 0.00036 2.70971 112 N 11 dxz Ryd( 3d) 0.00005 1.97041 113 N 11 dyz Ryd( 3d) 0.00006 1.95702 114 N 11 dx2y2 Ryd( 3d) 0.00017 2.56373 115 N 11 dz2 Ryd( 3d) 0.00040 2.36152 116 H 12 S Val( 1S) 0.56574 0.16532 117 H 12 S Ryd( 2S) 0.00101 0.62898 118 H 12 px Ryd( 2p) 0.00041 2.70280 119 H 12 py Ryd( 2p) 0.00047 2.90085 120 H 12 pz Ryd( 2p) 0.00039 2.26813 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 -0.07654 0.00000 1.07584 0.00069 1.07654 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 B 4 0.74692 1.99917 2.23870 0.01521 4.25308 B 5 0.74690 1.99917 2.23873 0.01521 4.25310 B 6 0.74692 1.99917 2.23870 0.01521 4.25308 N 7 -1.10234 1.99943 6.09813 0.00478 8.10234 H 8 0.43197 0.00000 0.56575 0.00228 0.56803 N 9 -1.10235 1.99943 6.09814 0.00478 8.10235 H 10 0.43198 0.00000 0.56574 0.00228 0.56802 N 11 -1.10235 1.99943 6.09815 0.00478 8.10235 H 12 0.43198 0.00000 0.56574 0.00228 0.56802 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8360% of 42) Natural Rydberg Basis 0.06890 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 1.08) H 3 1S( 1.08) B 4 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 6 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) 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 40.69809 1.30191 6 12 0 3 3 3 0.03 2(2) 1.90 40.69809 1.30191 6 12 0 3 3 3 0.03 3(1) 1.80 41.27960 0.72040 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28381 ( 97.613% of 30) ================== ============================ Total Lewis 41.27960 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67713 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72040 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 6 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0081 -0.0174 0.0000 ( 45.97%) 0.6780* B 6 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.3331 0.0114 0.7162 -0.0244 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0152 -0.0098 2. (1.98670) BD ( 1) H 2 - B 5 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0191 0.0017 0.0000 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7868 -0.0268 -0.0696 0.0024 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0232 -0.0098 3. (1.98670) BD ( 1) H 3 - B 4 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0110 0.0157 0.0000 ( 45.97%) 0.6780* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.4537 0.0155 -0.6466 0.0220 0.0000 0.0000 0.0222 0.0000 0.0000 -0.0080 -0.0098 4. (1.98437) BD ( 1) B 4 - N 7 ( 23.53%) 0.4851* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8241 -0.0420 0.0504 0.0398 0.0001 0.0000 0.0023 0.0000 0.0000 -0.0451 0.0206 ( 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 0.7836 -0.0068 -0.0081 0.0144 -0.0001 0.0000 0.0003 0.0000 0.0000 -0.0072 0.0085 5. (1.98437) BD ( 1) B 4 - N 9 ( 23.53%) 0.4851* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.3278 0.0517 -0.7578 -0.0259 0.0001 0.0000 0.0306 0.0000 0.0000 0.0332 0.0206 ( 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 -0.2742 0.0158 0.7341 -0.0015 0.0000 0.0000 0.0049 0.0000 0.0000 0.0053 0.0085 6. (1.82089) BD ( 2) B 4 - N 9 ( 11.79%) 0.3433* B 4 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 -0.0169 0.0590 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 -0.0009 0.0000 0.0000 7. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.4924 0.0034 -0.6627 -0.0577 -0.0001 0.0000 0.0441 0.0000 0.0000 -0.0099 -0.0206 ( 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 0.4986 0.0066 0.6045 -0.0145 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0015 -0.0085 8. (1.82090) BD ( 2) B 5 - N 7 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0427 -0.0441 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 1.0000 -0.0003 0.0000 -0.0015 0.0044 0.0000 0.0000 9. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.3684 0.0135 0.7389 0.0563 -0.0001 0.0000 -0.0380 0.0000 0.0000 -0.0246 -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 0.3848 0.0091 -0.6827 0.0131 0.0001 0.0000 -0.0061 0.0000 0.0000 -0.0039 -0.0085 10. (1.98437) BD ( 1) B 6 - N 9 ( 23.53%) 0.4851* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.4557 -0.0555 -0.6885 -0.0164 -0.0001 0.0000 0.0402 0.0000 0.0000 -0.0206 -0.0206 ( 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 0.3988 -0.0159 0.6746 0.0013 0.0001 0.0000 0.0064 0.0000 0.0000 -0.0033 -0.0085 11. (1.98437) BD ( 1) B 6 - N 11 ( 23.53%) 0.4851* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8202 -0.0483 0.0951 -0.0318 0.0001 0.0000 0.0135 0.0000 0.0000 -0.0432 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 0.7729 -0.0092 -0.1296 -0.0130 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0069 0.0085 12. (1.82088) BD ( 2) B 6 - N 11 ( 11.79%) 0.3433* B 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0596 -0.0149 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 -0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 -0.0031 -0.0035 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 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 -0.3704 -0.0055 0.7963 0.0118 -0.0003 0.0000 0.0093 0.0000 0.0000 0.0078 0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0125 -0.0268 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 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 0.8748 0.0130 -0.0774 -0.0012 -0.0003 0.0000 0.0021 0.0000 0.0000 -0.0120 0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0294 0.0026 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.5044 0.0075 0.7189 0.0107 0.0003 0.0000 0.0114 0.0000 0.0000 -0.0041 -0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0170 -0.0242 0.0000 16. (1.99917) CR ( 1) B 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (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 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0147 0.0317 -0.0001 23. (0.00001) RY*( 2) H 1 s( 0.03%)p99.99( 99.97%) 24. (0.00001) RY*( 3) H 1 s( 0.13%)p99.99( 99.87%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0348 -0.0030 -0.0001 27. (0.00001) RY*( 2) H 2 s( 0.16%)p99.99( 99.84%) 28. (0.00001) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0201 -0.0285 -0.0001 31. (0.00001) RY*( 2) H 3 s( 0.05%)p99.99( 99.95%) 32. (0.00001) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00332) RY*( 1) B 4 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0299 0.0231 0.5136 0.0330 0.7319 0.0000 0.0000 0.4158 -0.0001 0.0000 -0.1504 -0.0479 35. (0.00272) RY*( 2) B 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 -0.0670 0.8157 0.0470 -0.5725 0.0000 0.0000 0.0045 0.0003 -0.0002 0.0126 0.0000 36. (0.00202) RY*( 3) B 4 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0003 0.0476 -0.0157 0.0001 0.8122 -0.5812 0.0002 0.0000 37. (0.00072) RY*( 4) B 4 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0054 0.0171 -0.0984 0.0243 -0.1401 0.0000 0.0002 0.2999 0.0000 0.0001 -0.1087 0.0306 38. (0.00042) RY*( 5) B 4 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 -0.0472 -0.0149 0.0331 0.0104 0.0000 0.0000 0.3397 -0.0002 0.0001 0.9386 0.0001 39. (0.00021) RY*( 6) B 4 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1351 0.9215 -0.0044 0.0777 -0.0063 0.1108 -0.0001 -0.0035 -0.3176 -0.0008 -0.0011 0.1150 0.0137 40. (0.00012) RY*( 7) B 4 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 0.0000 0.0000 0.0001 0.0035 0.0000 0.0002 0.0000 0.0003 0.0025 0.7957 -0.0009 0.3625 0.4853 0.0003 -0.0002 41. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 42. (0.00000) RY*( 9) B 4 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 43. (0.00001) RY*(10) B 4 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 44. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0402 -0.8906 0.0035 0.0790 0.0000 0.0000 -0.0776 0.0000 -0.0001 0.4353 -0.0479 45. (0.00272) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0072 0.0880 -0.0815 0.9927 0.0000 0.0000 -0.0132 0.0000 0.0004 -0.0025 0.0000 46. (0.00202) RY*( 3) B 5 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 -0.0004 0.0476 -0.0163 -0.0002 0.0973 0.9940 0.0000 0.0000 47. (0.00072) RY*( 4) B 5 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0296 0.1707 0.0026 -0.0150 0.0000 0.0003 -0.0562 -0.0001 0.0000 0.3139 0.0306 48. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0051 0.0017 0.0574 0.0181 0.0000 0.0000 0.9827 0.0000 0.0002 0.1752 0.0000 49. (0.00021) RY*( 6) B 5 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1350 0.9215 0.0077 -0.1347 -0.0007 0.0119 -0.0001 -0.0036 0.0593 0.0014 -0.0002 -0.3326 0.0136 50. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0001 0.0036 0.0000 -0.0004 0.0000 0.0000 0.0025 0.7957 0.0002 -0.6014 0.0718 -0.0009 -0.0002 51. (0.00000) RY*( 8) B 5 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 52. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 53. (0.00001) RY*(10) B 5 s( 0.18%)p 1.44( 0.26%)d99.99( 99.57%) 54. (0.00332) RY*( 1) B 6 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0170 0.3772 -0.0366 -0.8107 0.0000 0.0000 -0.3382 0.0000 0.0000 -0.2849 -0.0480 55. (0.00272) RY*( 2) B 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0742 0.9036 -0.0345 0.4203 0.0000 0.0000 -0.0086 0.0004 0.0002 0.0103 0.0000 56. (0.00202) RY*( 3) B 6 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0001 -0.0476 0.0166 -0.0001 0.9095 0.4127 0.0002 0.0000 57. (0.00072) RY*( 4) B 6 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0125 -0.0722 -0.0270 0.1554 0.0000 0.0002 -0.2440 0.0000 -0.0001 -0.2053 0.0306 58. (0.00042) RY*( 5) B 6 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0523 0.0165 0.0243 0.0077 0.0000 0.0000 0.6430 0.0002 0.0001 -0.7634 0.0000 59. (0.00021) RY*( 6) B 6 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1350 0.9215 -0.0033 0.0570 0.0070 -0.1226 -0.0001 -0.0036 0.2584 -0.0005 0.0013 0.2176 0.0136 60. (0.00012) RY*( 7) B 6 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.66%) 0.0000 0.0000 0.0001 0.0036 0.0000 0.0002 0.0000 -0.0003 0.0026 0.7958 0.0007 0.2382 -0.5567 0.0006 -0.0002 61. (0.00000) RY*( 8) B 6 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 62. (0.00000) RY*( 9) B 6 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.73%) 63. (0.00001) RY*(10) B 6 s( 0.18%)p 1.25( 0.23%)d99.99( 99.59%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0016 0.4057 -0.0035 -0.8719 0.0000 -0.0003 0.1993 0.0000 0.0000 0.1679 -0.0001 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 0.0009 0.9023 0.0004 0.4198 0.0000 0.0000 -0.0631 0.0000 0.0000 0.0748 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1925 0.0021 0.0143 -0.0046 -0.0310 0.0000 -0.0003 -0.2899 -0.0001 0.0003 -0.2442 -0.2088 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.86%)d 1.39( 58.14%) 72. (0.00001) RY*( 9) N 7 s( 13.25%)p 0.54( 7.22%)d 6.00( 79.53%) 73. (0.00001) RY*(10) N 7 s( 5.29%)p 0.01( 0.03%)d17.89( 94.67%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0504 -0.1084 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0001 0.0003 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9067 0.4217 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p65.01( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0039 -0.9579 0.0003 0.0849 0.0000 -0.0003 0.0457 0.0000 0.0000 -0.2566 -0.0002 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 0.0000 0.0001 0.0879 0.0009 0.9913 0.0000 0.0000 -0.0963 0.0000 0.0000 -0.0171 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8801 0.1923 -0.0050 -0.0340 0.0004 0.0028 0.0000 -0.0003 -0.0667 0.0004 0.0000 0.3732 -0.2088 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.93%)d 1.38( 58.07%) 86. (0.00001) RY*( 9) N 9 s( 13.22%)p 0.55( 7.21%)d 6.02( 79.57%) 87. (0.00001) RY*(10) N 9 s( 5.33%)p 0.01( 0.04%)d17.77( 94.64%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1190 0.0105 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0003 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0881 0.9961 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.51%)p65.01( 98.49%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0022 0.5523 0.0032 0.7873 0.0000 -0.0003 -0.2451 0.0000 0.0000 0.0887 -0.0002 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.8147 -0.0005 -0.5716 0.0000 0.0000 0.0332 0.0000 0.0000 0.0920 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1924 0.0029 0.0196 0.0041 0.0279 0.0000 -0.0003 0.3565 -0.0002 -0.0003 -0.1290 -0.2088 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 100. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.23%)d 5.99( 79.50%) 101. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0686 0.0978 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0002 -0.0003 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8186 -0.5744 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.51%)p65.01( 98.49%) 106. (0.00614) BD*( 1) H 1 - B 6 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0081 0.0174 0.0000 ( 54.03%) -0.7351* B 6 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.3331 -0.0114 -0.7162 0.0244 0.0000 0.0000 0.0181 0.0000 0.0000 0.0152 0.0098 107. (0.00614) BD*( 1) H 2 - B 5 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0191 -0.0017 0.0000 ( 54.03%) -0.7351* B 5 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7868 0.0268 0.0696 -0.0024 0.0000 0.0000 0.0041 0.0000 0.0000 -0.0232 0.0098 108. (0.00614) BD*( 1) H 3 - B 4 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0110 -0.0157 0.0000 ( 54.03%) -0.7351* B 4 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.4537 -0.0155 0.6466 -0.0220 0.0000 0.0000 -0.0222 0.0000 0.0000 0.0080 0.0098 109. (0.01540) BD*( 1) B 4 - N 7 ( 76.47%) 0.8745* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8241 -0.0420 0.0504 0.0398 0.0001 0.0000 0.0023 0.0000 0.0000 -0.0451 0.0206 ( 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 0.7836 -0.0068 -0.0081 0.0144 -0.0001 0.0000 0.0003 0.0000 0.0000 -0.0072 0.0085 110. (0.01540) BD*( 1) B 4 - N 9 ( 76.47%) 0.8745* B 4 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.3278 0.0517 -0.7578 -0.0259 0.0001 0.0000 0.0306 0.0000 0.0000 0.0332 0.0206 ( 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 -0.2742 0.0158 0.7341 -0.0015 0.0000 0.0000 0.0049 0.0000 0.0000 0.0053 0.0085 111. (0.17642) BD*( 2) B 4 - N 9 ( 88.21%) 0.9392* B 4 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 -0.0169 0.0590 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0046 -0.0009 0.0000 0.0000 112. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.4924 0.0034 -0.6627 -0.0577 -0.0001 0.0000 0.0441 0.0000 0.0000 -0.0099 -0.0206 ( 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 0.4986 0.0066 0.6045 -0.0145 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0015 -0.0085 113. (0.17644) BD*( 2) B 5 - N 7 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0427 -0.0441 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 1.0000 -0.0003 0.0000 -0.0015 0.0044 0.0000 0.0000 114. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.3684 0.0135 0.7389 0.0563 -0.0001 0.0000 -0.0380 0.0000 0.0000 -0.0246 -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 0.3848 0.0091 -0.6827 0.0131 0.0001 0.0000 -0.0061 0.0000 0.0000 -0.0039 -0.0085 115. (0.01540) BD*( 1) B 6 - N 9 ( 76.47%) 0.8745* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.4557 -0.0555 -0.6885 -0.0164 -0.0001 0.0000 0.0402 0.0000 0.0000 -0.0206 -0.0206 ( 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 0.3988 -0.0159 0.6746 0.0013 0.0001 0.0000 0.0064 0.0000 0.0000 -0.0033 -0.0085 116. (0.01540) BD*( 1) B 6 - N 11 ( 76.47%) 0.8745* B 6 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.8202 -0.0483 0.0951 -0.0318 0.0001 0.0000 0.0135 0.0000 0.0000 -0.0432 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 0.7729 -0.0092 -0.1296 -0.0130 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0069 0.0085 117. (0.17643) BD*( 2) B 6 - N 11 ( 88.21%) 0.9392* B 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0596 -0.0149 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 -0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 -0.0031 -0.0035 0.0000 0.0000 118. (0.01234) BD*( 1) N 7 - H 8 ( 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 0.3704 0.0055 -0.7963 -0.0118 0.0003 0.0000 -0.0093 0.0000 0.0000 -0.0078 -0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0125 0.0268 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 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 -0.8748 -0.0130 0.0774 0.0012 0.0003 0.0000 -0.0021 0.0000 0.0000 0.0120 -0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0294 -0.0026 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.5044 -0.0075 -0.7189 -0.0107 -0.0003 0.0000 -0.0114 0.0000 0.0000 0.0041 0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0170 0.0242 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 ======================================================================================== 4. BD ( 1) B 4 - N 7 90.0 356.4 90.0 354.1 2.3 90.0 180.5 4.1 5. BD ( 1) B 4 - N 9 90.0 113.5 90.0 115.8 2.3 90.0 289.4 4.1 6. BD ( 2) B 4 - N 9 90.0 113.5 0.0 0.0 90.0 180.0 0.0 90.0 7. BD ( 1) B 5 - N 7 90.0 233.5 90.0 235.8 2.3 90.0 49.4 4.1 8. BD ( 2) B 5 - N 7 90.0 233.5 0.0 0.0 90.0 180.0 0.0 90.0 9. BD ( 1) B 5 - N 11 90.0 116.4 90.0 114.1 2.3 90.0 300.5 4.1 10. BD ( 1) B 6 - N 9 90.0 236.4 90.0 234.1 2.3 90.0 60.5 4.1 11. BD ( 1) B 6 - N 11 90.0 353.5 90.0 355.8 2.3 90.0 169.4 4.1 12. BD ( 2) B 6 - N 11 90.0 353.5 0.0 0.0 90.0 180.0 0.0 90.0 111. BD*( 2) B 4 - N 9 90.0 113.5 0.0 0.0 90.0 180.0 0.0 90.0 113. BD*( 2) B 5 - N 7 90.0 233.5 0.0 0.0 90.0 180.0 0.0 90.0 117. BD*( 2) B 6 - N 11 90.0 353.5 0.0 0.0 90.0 180.0 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 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 6 /110. BD*( 1) B 4 - N 9 3.38 0.91 0.050 1. BD ( 1) H 1 - B 6 /114. BD*( 1) B 5 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 5 / 64. RY*( 1) N 7 0.70 1.88 0.032 2. BD ( 1) H 2 - B 5 / 92. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 5 /109. BD*( 1) B 4 - N 7 3.38 0.91 0.050 2. BD ( 1) H 2 - B 5 /116. BD*( 1) B 6 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 3. BD ( 1) H 3 - B 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 4 /112. BD*( 1) B 5 - N 7 3.38 0.91 0.050 3. BD ( 1) H 3 - B 4 /115. BD*( 1) B 6 - N 9 3.38 0.91 0.050 4. BD ( 1) B 4 - N 7 / 45. RY*( 2) B 5 1.29 1.11 0.034 4. BD ( 1) B 4 - N 7 /107. BD*( 1) H 2 - B 5 1.52 1.20 0.038 4. BD ( 1) B 4 - N 7 /112. BD*( 1) B 5 - N 7 5.01 1.19 0.069 4. BD ( 1) B 4 - N 7 /114. BD*( 1) B 5 - N 11 0.63 1.19 0.025 4. BD ( 1) B 4 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 4. BD ( 1) B 4 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 5. BD ( 1) B 4 - N 9 / 55. RY*( 2) B 6 1.29 1.11 0.034 5. BD ( 1) B 4 - N 9 /106. BD*( 1) H 1 - B 6 1.52 1.20 0.038 5. BD ( 1) B 4 - N 9 /115. BD*( 1) B 6 - N 9 5.01 1.19 0.069 5. BD ( 1) B 4 - N 9 /116. BD*( 1) B 6 - N 11 0.63 1.19 0.025 5. BD ( 1) B 4 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 5. BD ( 1) B 4 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 2) B 4 - N 9 / 56. RY*( 3) B 6 0.95 1.85 0.039 6. BD ( 2) B 4 - N 9 / 60. RY*( 7) B 6 1.18 1.08 0.033 6. BD ( 2) B 4 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 6. BD ( 2) B 4 - N 9 /111. BD*( 2) B 4 - N 9 0.72 0.33 0.014 6. BD ( 2) B 4 - N 9 /117. BD*( 2) B 6 - N 11 37.57 0.33 0.100 7. BD ( 1) B 5 - N 7 / 35. RY*( 2) B 4 1.29 1.11 0.034 7. BD ( 1) B 5 - N 7 /108. BD*( 1) H 3 - B 4 1.52 1.20 0.038 7. BD ( 1) B 5 - N 7 /109. BD*( 1) B 4 - N 7 5.01 1.19 0.069 7. BD ( 1) B 5 - N 7 /110. BD*( 1) B 4 - N 9 0.63 1.19 0.025 7. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 7. BD ( 1) B 5 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 8. BD ( 2) B 5 - N 7 / 36. RY*( 3) B 4 0.95 1.85 0.039 8. BD ( 2) B 5 - N 7 / 40. RY*( 7) B 4 1.18 1.08 0.033 8. BD ( 2) B 5 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 8. BD ( 2) B 5 - N 7 /111. BD*( 2) B 4 - N 9 37.57 0.33 0.100 8. BD ( 2) B 5 - N 7 /113. BD*( 2) B 5 - N 7 0.72 0.33 0.014 9. BD ( 1) B 5 - N 11 / 55. RY*( 2) B 6 1.29 1.11 0.034 9. BD ( 1) B 5 - N 11 /106. BD*( 1) H 1 - B 6 1.52 1.20 0.038 9. BD ( 1) B 5 - N 11 /115. BD*( 1) B 6 - N 9 0.63 1.19 0.025 9. BD ( 1) B 5 - N 11 /116. BD*( 1) B 6 - N 11 5.01 1.19 0.069 9. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 9. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 10. BD ( 1) B 6 - N 9 / 35. RY*( 2) B 4 1.29 1.11 0.034 10. BD ( 1) B 6 - N 9 /108. BD*( 1) H 3 - B 4 1.52 1.20 0.038 10. BD ( 1) B 6 - N 9 /109. BD*( 1) B 4 - N 7 0.63 1.19 0.025 10. BD ( 1) B 6 - N 9 /110. BD*( 1) B 4 - N 9 5.01 1.19 0.069 10. BD ( 1) B 6 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 10. BD ( 1) B 6 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 1) B 6 - N 11 / 45. RY*( 2) B 5 1.29 1.11 0.034 11. BD ( 1) B 6 - N 11 /107. BD*( 1) H 2 - B 5 1.52 1.20 0.038 11. BD ( 1) B 6 - N 11 /112. BD*( 1) B 5 - N 7 0.63 1.19 0.025 11. BD ( 1) B 6 - N 11 /114. BD*( 1) B 5 - N 11 5.01 1.19 0.069 11. BD ( 1) B 6 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 11. BD ( 1) B 6 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 6 - N 11 / 46. RY*( 3) B 5 0.95 1.85 0.039 12. BD ( 2) B 6 - N 11 / 50. RY*( 7) B 5 1.18 1.08 0.033 12. BD ( 2) B 6 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 6 - N 11 /113. BD*( 2) B 5 - N 7 37.58 0.33 0.100 12. BD ( 2) B 6 - N 11 /117. BD*( 2) B 6 - N 11 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 34. RY*( 1) B 4 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 44. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 4 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /110. BD*( 1) B 4 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /112. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /114. BD*( 1) B 5 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 34. RY*( 1) B 4 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 54. RY*( 1) B 6 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 4 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /110. BD*( 1) B 4 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 6 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /116. BD*( 1) B 6 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 44. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 54. RY*( 1) B 6 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /114. BD*( 1) B 5 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 6 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /116. BD*( 1) B 6 - N 11 1.12 1.12 0.032 16. CR ( 1) B 4 /112. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 4 /115. BD*( 1) B 6 - N 9 2.03 7.16 0.108 16. CR ( 1) B 4 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 4 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 5 /109. BD*( 1) B 4 - N 7 2.03 7.16 0.108 17. CR ( 1) B 5 /116. BD*( 1) B 6 - N 11 2.03 7.16 0.108 17. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 17. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 6 /110. BD*( 1) B 4 - N 9 2.03 7.16 0.108 18. CR ( 1) B 6 /114. BD*( 1) B 5 - N 11 2.03 7.16 0.108 18. CR ( 1) B 6 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 6 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 35. RY*( 2) B 4 1.82 14.56 0.145 19. CR ( 1) N 7 / 45. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /109. BD*( 1) B 4 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /112. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 35. RY*( 2) B 4 1.82 14.56 0.145 20. CR ( 1) N 9 / 55. RY*( 2) B 6 1.82 14.56 0.145 20. CR ( 1) N 9 /110. BD*( 1) B 4 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /115. BD*( 1) B 6 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 45. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 / 55. RY*( 2) B 6 1.82 14.56 0.145 21. CR ( 1) N 11 /114. BD*( 1) B 5 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 6 - N 11 0.75 14.64 0.094 111. BD*( 2) B 4 - N 9 / 36. RY*( 3) B 4 0.52 1.51 0.084 111. BD*( 2) B 4 - N 9 / 40. RY*( 7) B 4 1.61 0.75 0.104 113. BD*( 2) B 5 - N 7 / 46. RY*( 3) B 5 0.52 1.51 0.084 113. BD*( 2) B 5 - N 7 / 50. RY*( 7) B 5 1.61 0.75 0.104 117. BD*( 2) B 6 - N 11 / 56. RY*( 3) B 6 0.52 1.51 0.084 117. BD*( 2) B 6 - N 11 / 60. RY*( 7) B 6 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 6 1.98670 -0.40392 114(v),110(v),78(v),92(v) 2. BD ( 1) H 2 - B 5 1.98670 -0.40391 116(v),109(v),64(v),92(v) 3. BD ( 1) H 3 - B 4 1.98670 -0.40391 115(v),112(v),64(v),78(v) 4. BD ( 1) B 4 - N 7 1.98437 -0.68877 112(g),119(v),118(g),107(v) 45(v),114(v) 5. BD ( 1) B 4 - N 9 1.98437 -0.68878 115(g),118(v),119(g),106(v) 55(v),116(v) 6. BD ( 2) B 4 - N 9 1.82089 -0.27141 117(v),60(v),56(v),89(v) 111(g) 7. BD ( 1) B 5 - N 7 1.98437 -0.68877 109(g),120(v),118(g),108(v) 35(v),110(v) 8. BD ( 2) B 5 - N 7 1.82090 -0.27140 111(v),40(v),36(v),75(v) 113(g) 9. BD ( 1) B 5 - N 11 1.98437 -0.68878 116(g),118(v),120(g),106(v) 55(v),115(v) 10. BD ( 1) B 6 - N 9 1.98437 -0.68877 110(g),120(v),119(g),108(v) 35(v),109(v) 11. BD ( 1) B 6 - N 11 1.98437 -0.68877 114(g),119(v),120(g),107(v) 45(v),112(v) 12. BD ( 2) B 6 - N 11 1.82088 -0.27141 113(v),50(v),46(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61481 110(v),114(v),109(g),112(g) 34(v),44(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61482 109(v),116(v),110(g),115(g) 34(v),54(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61482 112(v),115(v),114(g),116(g) 44(v),54(v) 16. CR ( 1) B 4 1.99917 -6.65240 112(v),115(v),118(v),119(v) 17. CR ( 1) B 5 1.99917 -6.65240 109(v),116(v),118(v),120(v) 18. CR ( 1) B 6 1.99917 -6.65241 114(v),110(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13090 45(v),35(v),109(g),112(g) 20. CR ( 1) N 9 1.99943 -14.13092 35(v),55(v),110(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13092 55(v),45(v),114(g),116(g) 22. RY*( 1) H 1 0.00026 0.73514 23. RY*( 2) H 1 0.00001 2.49977 24. RY*( 3) H 1 0.00001 2.86263 25. RY*( 4) H 1 0.00001 2.22600 26. RY*( 1) H 2 0.00026 0.73514 27. RY*( 2) H 2 0.00001 2.95855 28. RY*( 3) H 2 0.00001 2.40387 29. RY*( 4) H 2 0.00001 2.22600 30. RY*( 1) H 3 0.00025 0.73517 31. RY*( 2) H 3 0.00001 2.58547 32. RY*( 3) H 3 0.00001 2.77695 33. RY*( 4) H 3 0.00001 2.22600 34. RY*( 1) B 4 0.00332 0.91861 35. RY*( 2) B 4 0.00272 0.42621 36. RY*( 3) B 4 0.00202 1.57582 37. RY*( 4) B 4 0.00072 0.92327 38. RY*( 5) B 4 0.00042 2.00914 39. RY*( 6) B 4 0.00021 2.78007 40. RY*( 7) B 4 0.00012 0.80988 41. RY*( 8) B 4 0.00000 1.14482 42. RY*( 9) B 4 0.00000 2.16639 43. RY*( 10) B 4 0.00001 1.89142 44. RY*( 1) B 5 0.00332 0.91854 45. RY*( 2) B 5 0.00272 0.42621 46. RY*( 3) B 5 0.00202 1.57579 47. RY*( 4) B 5 0.00072 0.92313 48. RY*( 5) B 5 0.00042 2.00914 49. RY*( 6) B 5 0.00021 2.78016 50. RY*( 7) B 5 0.00012 0.80980 51. RY*( 8) B 5 0.00000 2.16841 52. RY*( 9) B 5 0.00000 1.14489 53. RY*( 10) B 5 0.00001 1.88932 54. RY*( 1) B 6 0.00332 0.91853 55. RY*( 2) B 6 0.00272 0.42621 56. RY*( 3) B 6 0.00202 1.57577 57. RY*( 4) B 6 0.00072 0.92303 58. RY*( 5) B 6 0.00042 2.00911 59. RY*( 6) B 6 0.00021 2.78030 60. RY*( 7) B 6 0.00012 0.80963 61. RY*( 8) B 6 0.00000 1.14510 62. RY*( 9) B 6 0.00000 2.16669 63. RY*( 10) B 6 0.00001 1.89102 64. RY*( 1) N 7 0.00156 1.47222 65. RY*( 2) N 7 0.00095 1.19046 66. RY*( 3) N 7 0.00010 2.12628 67. RY*( 4) N 7 0.00009 1.25238 68. RY*( 5) N 7 0.00004 1.98338 69. RY*( 6) N 7 0.00003 2.50512 70. RY*( 7) N 7 0.00002 3.44156 71. RY*( 8) N 7 0.00000 1.51167 72. RY*( 9) N 7 0.00001 2.49219 73. RY*( 10) N 7 0.00001 2.22168 74. RY*( 1) H 8 0.00102 0.69905 75. RY*( 2) H 8 0.00039 2.26814 76. RY*( 3) H 8 0.00035 2.51076 77. RY*( 4) H 8 0.00001 3.01259 78. RY*( 1) N 9 0.00156 1.47229 79. RY*( 2) N 9 0.00095 1.19045 80. RY*( 3) N 9 0.00010 2.12610 81. RY*( 4) N 9 0.00009 1.25319 82. RY*( 5) N 9 0.00004 1.98335 83. RY*( 6) N 9 0.00003 2.50511 84. RY*( 7) N 9 0.00002 3.43943 85. RY*( 8) N 9 0.00000 1.51086 86. RY*( 9) N 9 0.00001 2.49520 87. RY*( 10) N 9 0.00001 2.22092 88. RY*( 1) H 10 0.00102 0.69903 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51074 91. RY*( 4) H 10 0.00001 3.01258 92. RY*( 1) N 11 0.00156 1.47223 93. RY*( 2) N 11 0.00095 1.19044 94. RY*( 3) N 11 0.00010 2.12634 95. RY*( 4) N 11 0.00009 1.25298 96. RY*( 5) N 11 0.00004 1.98337 97. RY*( 6) N 11 0.00003 2.50511 98. RY*( 7) N 11 0.00002 3.44375 99. RY*( 8) N 11 0.00000 1.51104 100. RY*( 9) N 11 0.00001 2.48913 101. RY*( 10) N 11 0.00001 2.22244 102. RY*( 1) H 12 0.00102 0.69903 103. RY*( 2) H 12 0.00039 2.26813 104. RY*( 3) H 12 0.00035 2.51075 105. RY*( 4) H 12 0.00001 3.01258 106. BD*( 1) H 1 - B 6 0.00614 0.50972 107. BD*( 1) H 2 - B 5 0.00614 0.50972 108. BD*( 1) H 3 - B 4 0.00614 0.50971 109. BD*( 1) B 4 - N 7 0.01540 0.50537 110. BD*( 1) B 4 - N 9 0.01540 0.50537 111. BD*( 2) B 4 - N 9 0.17642 0.06327 113(v),117(v),40(g),36(g) 112. BD*( 1) B 5 - N 7 0.01540 0.50537 113. BD*( 2) B 5 - N 7 0.17644 0.06326 117(v),111(v),50(g),46(g) 114. BD*( 1) B 5 - N 11 0.01540 0.50537 115. BD*( 1) B 6 - N 9 0.01540 0.50534 116. BD*( 1) B 6 - N 11 0.01540 0.50534 117. BD*( 2) B 6 - N 11 0.17643 0.06325 113(v),111(v),60(g),56(g) 118. BD*( 1) N 7 - H 8 0.01234 0.49146 119. BD*( 1) N 9 - H 10 0.01234 0.49146 120. BD*( 1) N 11 - H 12 0.01234 0.49146 ------------------------------- Total Lewis 41.27960 ( 98.2848%) Valence non-Lewis 0.67713 ( 1.6122%) 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 --- -16.7810 -13.4478 -0.0003 0.0005 0.0010 4.6189 Low frequencies --- 288.5343 289.7801 404.0894 Diagonal vibrational polarizability: 7.3577314 7.3583536 14.1355969 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 -- 288.5341 289.7800 404.0890 Red. masses -- 2.9280 2.9251 1.9259 Frc consts -- 0.1436 0.1447 0.1853 IR Inten -- 0.0000 0.0000 23.6109 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.67 0.00 0.00 -0.20 0.00 0.00 0.53 2 1 0.00 0.00 -0.16 0.00 0.00 0.68 0.00 0.00 0.53 3 1 0.00 0.00 -0.51 0.00 0.00 -0.48 0.00 0.00 0.53 4 5 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 0.10 5 5 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 0.10 6 5 0.00 0.00 0.22 0.00 0.00 -0.07 0.00 0.00 0.10 7 7 0.00 0.00 0.23 0.00 0.00 -0.07 0.00 0.00 -0.13 8 1 0.00 0.00 0.26 0.00 0.00 -0.08 0.00 0.00 0.16 9 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 10 1 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 0.00 0.16 11 7 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 -0.13 12 1 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.2180 525.2614 709.5902 Red. masses -- 6.4488 6.4510 1.1572 Frc consts -- 1.0481 1.0487 0.3433 IR Inten -- 0.6316 0.6331 0.0236 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.25 0.00 0.24 -0.23 0.00 0.00 0.00 0.10 2 1 0.20 0.20 0.00 0.29 -0.16 0.00 0.00 0.00 0.03 3 1 0.21 0.29 0.00 0.20 -0.15 0.00 0.00 0.00 -0.13 4 5 0.20 0.30 0.00 -0.11 0.07 0.00 0.00 0.00 0.05 5 5 0.18 -0.13 0.00 0.31 0.04 0.00 0.00 0.00 -0.01 6 5 -0.18 0.11 0.00 0.08 -0.31 0.00 0.00 0.00 -0.04 7 7 0.22 -0.09 0.00 -0.06 0.33 0.00 0.00 0.00 0.06 8 1 -0.07 -0.22 0.00 -0.21 0.25 0.00 0.00 0.00 -0.58 9 7 -0.18 0.17 0.00 -0.32 -0.07 0.00 0.00 0.00 0.02 10 1 -0.20 -0.14 0.00 -0.30 0.12 0.00 0.00 0.00 -0.16 11 7 -0.21 -0.30 0.00 0.15 -0.10 0.00 0.00 0.00 -0.07 12 1 -0.21 -0.29 0.00 -0.14 0.11 0.00 0.00 0.00 0.77 7 8 9 A A A Frequencies -- 710.6632 732.3291 864.6004 Red. masses -- 1.1572 1.2621 7.4075 Frc consts -- 0.3444 0.3988 3.2625 IR Inten -- 0.0335 59.8282 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.09 0.00 0.00 0.08 0.01 -0.02 0.00 2 1 0.00 0.00 0.13 0.00 0.00 0.08 -0.02 0.00 0.00 3 1 0.00 0.00 -0.04 0.00 0.00 0.08 0.01 0.02 0.00 4 5 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.01 0.00 5 5 0.00 0.00 -0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 6 5 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 -0.01 0.00 7 7 0.00 0.00 -0.05 0.00 0.00 0.02 -0.17 0.37 0.00 8 1 0.00 0.00 0.55 0.00 0.00 0.56 -0.17 0.37 0.00 9 7 0.00 0.00 0.07 0.00 0.00 0.02 0.40 -0.04 0.00 10 1 0.00 0.00 -0.77 0.00 0.00 0.59 0.41 -0.04 0.00 11 7 0.00 0.00 -0.02 0.00 0.00 0.02 -0.23 -0.33 0.00 12 1 0.00 0.00 0.26 0.00 0.00 0.54 -0.24 -0.34 0.00 10 11 12 A A A Frequencies -- 927.3968 927.7450 936.9280 Red. masses -- 1.4794 1.4799 1.4551 Frc consts -- 0.7497 0.7505 0.7526 IR Inten -- 0.0666 0.0441 236.0258 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.78 0.00 0.00 -0.03 0.00 0.00 -0.48 2 1 0.00 0.00 -0.40 0.00 0.00 -0.67 0.00 0.00 -0.49 3 1 0.00 0.00 -0.36 0.00 0.00 0.68 0.00 0.00 -0.51 4 5 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.10 5 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 0.10 6 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.10 7 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.06 8 1 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.28 9 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.06 10 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 0.28 11 7 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 12 1 0.00 0.00 -0.09 0.00 0.00 0.16 0.00 0.00 0.27 13 14 15 A A A Frequencies -- 944.6123 944.7051 945.0818 Red. masses -- 1.6452 1.7283 4.8994 Frc consts -- 0.8649 0.9088 2.5783 IR Inten -- 0.0043 0.0036 0.0005 Atom AN X Y Z X Y Z X Y Z 1 1 0.63 0.24 0.00 0.11 0.26 0.00 -0.21 0.25 0.00 2 1 -0.05 0.53 0.00 -0.08 -0.46 0.00 0.44 0.18 0.00 3 1 0.05 -0.19 0.00 0.54 -0.42 0.00 -0.48 -0.14 0.00 4 5 -0.05 -0.12 0.00 0.07 -0.08 0.00 -0.25 -0.27 0.00 5 5 -0.08 0.09 0.00 -0.05 -0.07 0.00 0.40 0.00 0.00 6 5 0.11 0.01 0.00 -0.05 0.18 0.00 -0.14 0.26 0.00 7 7 0.05 -0.01 0.00 -0.02 0.08 0.00 0.01 -0.03 0.00 8 1 0.29 0.10 0.00 0.05 0.12 0.00 -0.02 -0.06 0.00 9 7 -0.06 0.04 0.00 -0.07 -0.03 0.00 0.04 0.01 0.00 10 1 -0.04 0.24 0.00 -0.09 -0.21 0.00 0.03 0.10 0.00 11 7 -0.04 -0.08 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 12 1 0.00 -0.12 0.00 0.27 -0.16 0.00 -0.12 0.08 0.00 16 17 18 A A A Frequencies -- 1051.8506 1080.7085 1080.8387 Red. masses -- 1.0305 1.2598 1.2597 Frc consts -- 0.6718 0.8669 0.8670 IR Inten -- 0.0000 0.2067 0.2085 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 -0.21 0.00 -0.42 -0.22 0.00 0.20 0.04 0.00 2 1 0.04 0.49 0.00 -0.07 -0.41 0.00 0.01 -0.31 0.00 3 1 0.40 -0.28 0.00 -0.08 0.00 0.00 0.42 -0.30 0.00 4 5 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.02 -0.02 0.00 5 5 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.04 -0.02 0.00 6 5 0.01 0.00 0.00 -0.01 -0.03 0.00 0.03 -0.04 0.00 7 7 -0.02 -0.01 0.00 0.09 0.02 0.00 -0.02 -0.05 0.00 8 1 -0.27 -0.13 0.00 0.52 0.23 0.00 -0.20 -0.13 0.00 9 7 0.00 0.02 0.00 -0.01 0.08 0.00 0.03 0.06 0.00 10 1 0.03 0.30 0.00 0.02 0.49 0.00 0.06 0.37 0.00 11 7 0.02 -0.01 0.00 -0.01 -0.04 0.00 -0.08 0.05 0.00 12 1 0.25 -0.17 0.00 0.04 -0.07 0.00 -0.50 0.35 0.00 19 20 21 A A A Frequencies -- 1245.7655 1314.2293 1400.2631 Red. masses -- 4.2988 1.4733 1.9487 Frc consts -- 3.9307 1.4993 2.2512 IR Inten -- 0.0001 0.0001 10.8655 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.12 0.00 -0.22 -0.10 0.00 -0.42 -0.20 0.00 2 1 -0.03 -0.28 0.00 0.02 0.24 0.00 -0.11 -0.24 0.00 3 1 -0.23 0.16 0.00 0.20 -0.14 0.00 -0.23 0.05 0.00 4 5 0.23 -0.16 0.00 0.01 -0.01 0.00 0.04 -0.11 0.00 5 5 0.03 0.29 0.00 0.00 0.02 0.00 -0.05 0.11 0.00 6 5 -0.26 -0.12 0.00 -0.01 -0.01 0.00 0.19 0.08 0.00 7 7 -0.13 -0.06 0.00 -0.10 -0.05 0.00 0.07 0.03 0.00 8 1 -0.35 -0.16 0.00 0.46 0.22 0.00 -0.55 -0.26 0.00 9 7 0.01 0.15 0.00 0.01 0.11 0.00 -0.07 0.05 0.00 10 1 0.03 0.38 0.00 -0.04 -0.51 0.00 -0.10 -0.32 0.00 11 7 0.12 -0.08 0.00 0.09 -0.06 0.00 -0.01 -0.08 0.00 12 1 0.32 -0.22 0.00 -0.42 0.29 0.00 -0.28 0.10 0.00 22 23 24 A A A Frequencies -- 1400.4585 1492.4392 1492.6178 Red. masses -- 1.9482 4.2325 4.2404 Frc consts -- 2.2513 5.5544 5.5661 IR Inten -- 10.8183 493.9208 494.0685 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.09 0.00 -0.21 0.08 0.00 -0.12 -0.19 0.00 2 1 -0.02 0.40 0.00 0.01 -0.25 0.00 0.20 0.02 0.00 3 1 -0.31 0.28 0.00 0.18 0.10 0.00 -0.15 0.19 0.00 4 5 0.17 -0.07 0.00 0.01 0.19 0.00 0.24 -0.09 0.00 5 5 -0.06 -0.17 0.00 0.05 0.26 0.00 0.17 -0.05 0.00 6 5 -0.02 0.07 0.00 0.09 0.19 0.00 0.23 -0.01 0.00 7 7 -0.03 0.08 0.00 -0.13 -0.14 0.00 -0.23 -0.04 0.00 8 1 -0.06 0.07 0.00 0.37 0.09 0.00 0.41 0.25 0.00 9 7 -0.05 -0.06 0.00 -0.04 -0.28 0.00 -0.09 0.05 0.00 10 1 0.00 0.52 0.00 0.04 0.60 0.00 -0.10 -0.08 0.00 11 7 0.08 -0.01 0.00 0.03 -0.13 0.00 -0.24 0.12 0.00 12 1 -0.42 0.34 0.00 -0.23 0.06 0.00 0.44 -0.35 0.00 25 26 27 A A A Frequencies -- 2640.6964 2640.9736 2650.7584 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5141 4.5150 4.5578 IR Inten -- 283.5304 283.5978 0.1013 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.34 0.00 0.30 -0.65 0.00 -0.25 0.53 0.00 2 1 0.41 -0.04 0.00 0.69 -0.06 0.00 0.58 -0.05 0.00 3 1 0.47 0.67 0.00 -0.01 -0.01 0.00 -0.32 -0.46 0.00 4 5 -0.05 -0.06 0.00 0.00 0.00 0.00 0.03 0.04 0.00 5 5 -0.04 0.01 0.00 -0.07 0.00 0.00 -0.06 0.01 0.00 6 5 0.02 -0.03 0.00 -0.03 0.06 0.00 0.02 -0.05 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 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 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 3641.8588 3643.5166 3644.0064 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4145 8.4170 8.4194 IR Inten -- 0.9122 39.6752 38.8535 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.02 -0.04 0.00 -0.02 0.05 0.00 -0.01 0.02 0.00 8 1 -0.27 0.59 0.00 0.30 -0.64 0.00 0.12 -0.26 0.00 9 7 -0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 10 1 0.61 -0.05 0.00 0.70 -0.06 0.00 -0.35 0.03 0.00 11 7 0.02 0.03 0.00 0.00 0.00 0.00 0.04 0.05 0.00 12 1 -0.26 -0.37 0.00 -0.03 -0.04 0.00 -0.51 -0.73 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 5 and mass 11.00931 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 5 and mass 11.00931 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.49594 342.50634 685.00228 X 0.99963 0.02730 0.00000 Y -0.02730 0.99963 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25289 0.25288 0.12644 Rotational constants (GHZ): 5.26938 5.26922 2.63465 Zero-point vibrational energy 245817.7 (Joules/Mol) 58.75185 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.14 416.93 581.39 755.67 755.73 (Kelvin) 1020.94 1022.48 1053.66 1243.97 1334.32 1334.82 1348.03 1359.08 1359.22 1359.76 1513.38 1554.90 1555.08 1792.38 1890.88 2014.66 2014.94 2147.28 2147.54 3799.37 3799.77 3813.85 5239.82 5242.20 5242.91 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098839 Thermal correction to Enthalpy= 0.099783 Thermal correction to Gibbs Free Energy= 0.065500 Sum of electronic and zero-point Energies= -242.590965 Sum of electronic and thermal Energies= -242.585753 Sum of electronic and thermal Enthalpies= -242.584809 Sum of electronic and thermal Free Energies= -242.619092 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.022 20.445 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.888 Vibrational 60.245 14.483 7.173 Vibration 1 0.685 1.695 1.483 Vibration 2 0.686 1.693 1.475 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 0.745034D-30 -30.127824 -69.371878 Total V=0 0.866021D+13 12.937529 29.789760 Vib (Bot) 0.255837D-42 -42.592037 -98.071789 Vib (Bot) 1 0.663304D+00 -0.178287 -0.410522 Vib (Bot) 2 0.660005D+00 -0.180453 -0.415508 Vib (Bot) 3 0.439758D+00 -0.356786 -0.821531 Vib (Bot) 4 0.305854D+00 -0.514485 -1.184646 Vib (Bot) 5 0.305817D+00 -0.514538 -1.184769 Vib (V=0) 0.297383D+01 0.473315 1.089849 Vib (V=0) 1 0.133065D+01 0.124062 0.285664 Vib (V=0) 2 0.132801D+01 0.123203 0.283684 Vib (V=0) 3 0.116587D+01 0.066651 0.153470 Vib (V=0) 4 0.108613D+01 0.035881 0.082620 Vib (V=0) 5 0.108611D+01 0.035873 0.082602 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101474D+06 5.006354 11.527557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036690 -0.000075895 0.000015092 2 1 -0.000082938 0.000002684 0.000015657 3 1 0.000047820 0.000067654 0.000014989 4 5 -0.000115579 -0.000064170 -0.000040309 5 5 0.000111254 0.000003721 -0.000042072 6 5 -0.000045765 0.000089229 -0.000040401 7 7 -0.000013681 0.000100140 0.000040986 8 1 0.000008516 0.000005130 -0.000015243 9 7 0.000084257 0.000002047 0.000040958 10 1 0.000005254 0.000002638 -0.000015546 11 7 -0.000034955 -0.000129583 0.000041383 12 1 -0.000000873 -0.000003594 -0.000015493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129583 RMS 0.000054713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00857 0.00863 0.01375 0.02654 0.03929 Eigenvalues --- 0.03931 0.04349 0.04711 0.04719 0.05459 Eigenvalues --- 0.05461 0.08144 0.08145 0.13849 0.16549 Eigenvalues --- 0.16587 0.17013 0.17473 0.22382 0.32883 Eigenvalues --- 0.32891 0.60018 0.60028 0.71556 0.74282 Eigenvalues --- 0.99841 0.99872 1.15165 1.15191 1.15407 Angle between quadratic step and forces= 54.86 degrees. Linear search not attempted -- first point. TrRot= -0.000009 -0.000003 0.000075 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.11339 0.00004 0.00000 0.00019 0.00020 2.11359 Y1 -4.53120 -0.00008 0.00000 -0.00031 -0.00031 -4.53152 Z1 -0.00006 0.00002 0.00000 0.00012 0.00020 0.00014 X2 -4.98087 -0.00008 0.00000 -0.00016 -0.00017 -4.98104 Y2 0.43534 0.00000 0.00000 -0.00001 -0.00002 0.43532 Z2 -0.00007 0.00002 0.00000 0.00013 0.00020 0.00013 X3 2.86743 0.00005 0.00000 0.00021 0.00019 2.86762 Y3 4.09584 0.00007 0.00000 0.00020 0.00020 4.09604 Z3 -0.00005 0.00001 0.00000 0.00011 0.00019 0.00014 X4 1.57237 -0.00012 0.00000 -0.00015 -0.00016 1.57221 Y4 2.24597 -0.00006 0.00000 0.00002 0.00002 2.24599 Z4 0.00016 -0.00004 0.00000 -0.00010 -0.00002 0.00014 X5 -2.73131 0.00011 0.00000 0.00019 0.00018 -2.73113 Y5 0.23872 0.00000 0.00000 0.00000 -0.00001 0.23871 Z5 0.00016 -0.00004 0.00000 -0.00010 -0.00003 0.00013 X6 1.15891 -0.00005 0.00000 -0.00002 -0.00003 1.15888 Y6 -2.48472 0.00009 0.00000 -0.00003 -0.00002 -2.48474 Z6 0.00015 -0.00004 0.00000 -0.00009 -0.00002 0.00014 X7 -1.12576 -0.00001 0.00000 -0.00007 -0.00008 -1.12584 Y7 2.41362 0.00010 0.00000 0.00032 0.00032 2.41394 Z7 -0.00020 0.00004 0.00000 0.00026 0.00033 0.00013 X8 -1.93226 0.00001 0.00000 0.00006 0.00004 -1.93222 Y8 4.14285 0.00001 0.00000 0.00037 0.00036 4.14321 Z8 0.00063 -0.00002 0.00000 -0.00057 -0.00050 0.00013 X9 2.65319 0.00008 0.00000 0.00010 0.00009 2.65328 Y9 -0.23188 0.00000 0.00000 0.00001 0.00001 -0.23187 Z9 -0.00020 0.00004 0.00000 0.00026 0.00033 0.00014 X10 4.55400 0.00001 0.00000 0.00010 0.00009 4.55410 Y10 -0.39799 0.00000 0.00000 0.00006 0.00007 -0.39792 Z10 0.00065 -0.00002 0.00000 -0.00059 -0.00051 0.00014 X11 -1.52741 -0.00003 0.00000 -0.00011 -0.00011 -1.52753 Y11 -2.18173 -0.00013 0.00000 -0.00034 -0.00035 -2.18208 Z11 -0.00020 0.00004 0.00000 0.00026 0.00033 0.00014 X12 -2.62171 0.00000 0.00000 -0.00023 -0.00023 -2.62194 Y12 -3.74480 0.00000 0.00000 -0.00025 -0.00026 -3.74506 Z12 0.00065 -0.00002 0.00000 -0.00059 -0.00051 0.00014 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.376617D-07 Optimization completed. -- Stationary point found. 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 17:01:49 2018.