Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4980. 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\bb1916\Computing\Computing Y2\inorgcomp\project\borazi ne\BORAZINE_BB1916_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- borazine frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13006 -1.56959 0.00002 H 0.26902 -2.40422 0.00002 H 2.42434 -1.05989 0.0001 H 1.94761 1.4351 0.00002 H -0.29428 2.62948 -0.00005 H -2.21664 0.96913 0.00002 B -0.16136 1.44196 -0.00002 B 1.32946 -0.58125 0.00002 B -1.1681 -0.86072 0. N 1.1347 0.83613 -0.00001 N 0.15676 -1.40073 -0.00004 N -1.29146 0.56461 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130057 -1.569594 0.000021 2 1 0 0.269016 -2.404220 0.000022 3 1 0 2.424343 -1.059894 0.000102 4 1 0 1.947610 1.435100 0.000021 5 1 0 -0.294280 2.629480 -0.000047 6 1 0 -2.216640 0.969129 0.000019 7 5 0 -0.161358 1.441959 -0.000015 8 5 0 1.329461 -0.581248 0.000024 9 5 0 -1.168100 -0.860718 0.000004 10 7 0 1.134698 0.836126 -0.000012 11 7 0 0.156759 -1.400728 -0.000044 12 7 0 -1.291458 0.564607 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540109 0.000000 3 H 4.582832 2.540206 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582827 5.065120 4.582837 2.540200 0.000000 6 H 2.540199 4.190223 5.065141 4.190239 2.540125 7 B 3.597948 3.870183 3.597932 2.108979 1.194937 8 B 3.597929 2.108974 1.194935 2.108973 3.597959 9 B 1.194934 2.108957 3.597960 3.870198 3.597922 10 N 4.055381 3.353990 2.293050 1.009750 2.293054 11 N 2.293042 1.009751 2.293056 3.353963 4.055368 12 N 2.293046 3.353955 4.055389 3.354001 2.293047 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 3.870207 2.513147 0.000000 9 B 2.108975 2.513136 2.513148 0.000000 10 N 3.353976 1.430662 1.430693 2.860447 0.000000 11 N 3.353989 2.860431 1.430656 1.430686 2.441287 12 N 1.009752 1.430690 2.860455 1.430653 2.441302 11 12 11 N 0.000000 12 N 2.441285 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.106547 -1.601008 0.000021 2 1 0 0.304638 -2.399966 0.000022 3 1 0 2.439793 -1.023827 0.000102 4 1 0 1.926115 1.463823 0.000021 5 1 0 -0.333240 2.624827 -0.000047 6 1 0 -2.230767 0.936152 0.000019 7 5 0 -0.182723 1.439408 -0.000015 8 5 0 1.337934 -0.561470 0.000024 9 5 0 -1.155208 -0.877945 0.000004 10 7 0 1.122174 0.852860 -0.000012 11 7 0 0.177513 -1.398249 -0.000044 12 7 0 -1.299688 0.545394 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684376 5.2683771 2.6342037 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427420913 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684584998 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.99D+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 4.83D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.79D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.92D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.39D-05. 28 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.27D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.19D-14 3.74D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 211 with 39 vectors. Isotropic polarizability for W= 0.000000 50.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31547 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16902 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28704 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45498 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55304 0.63675 0.67010 Alpha virt. eigenvalues -- 0.76388 0.76397 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07218 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31030 1.42168 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80267 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98902 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49615 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16616 4.16618 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00001 0.00000 0.00001 -0.00054 0.00046 2 2S 0.00003 0.00003 0.00004 0.00405 -0.00063 3 3PX -0.00002 0.00000 -0.00001 -0.00001 -0.00003 4 3PY 0.00000 0.00000 -0.00002 -0.00003 -0.00011 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00006 0.00003 -0.00022 0.00006 7 2S -0.00042 -0.00015 -0.00011 0.00030 0.00014 8 3PX 0.00001 0.00000 0.00000 0.00006 0.00048 9 3PY -0.00010 -0.00001 0.00001 0.00028 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00072 -0.00046 12 2S 0.00002 0.00004 0.00004 0.00394 -0.00118 13 3PX 0.00001 0.00002 0.00000 -0.00002 -0.00015 14 3PY 0.00000 -0.00001 0.00000 0.00001 0.00007 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00004 0.00022 0.00004 -0.00022 0.00006 17 2S 0.00004 -0.00044 -0.00012 0.00029 0.00021 18 3PX -0.00003 0.00007 0.00000 -0.00014 0.00020 19 3PY -0.00002 0.00006 -0.00001 -0.00024 -0.00041 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00053 0.00037 22 2S 0.00002 0.00004 0.00004 0.00406 -0.00069 23 3PX 0.00000 -0.00001 0.00000 0.00001 0.00007 24 3PY 0.00000 0.00001 0.00002 0.00004 0.00008 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00023 0.00002 27 2S -0.00002 -0.00002 -0.00045 0.00016 -0.00050 28 3PX 0.00002 0.00003 -0.00009 0.00017 -0.00024 29 3PY 0.00000 -0.00002 0.00004 -0.00008 0.00015 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.46693 -0.45170 32 2S -0.00002 0.00015 0.00019 0.02671 -0.02574 33 2PX -0.00006 0.00040 -0.00026 0.00016 -0.00021 34 2PY 0.00003 -0.00016 -0.00030 -0.00140 0.00087 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00022 -0.00041 -0.00055 -0.00337 0.00497 37 3PX 0.00006 -0.00029 0.00021 0.00058 -0.00082 38 3PY -0.00010 0.00004 0.00014 -0.00585 -0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00006 0.00022 0.00021 -0.00395 0.00395 41 4YY -0.00001 0.00001 0.00010 -0.00348 0.00403 42 4ZZ 0.00002 -0.00004 -0.00006 -0.00478 0.00466 43 4XY 0.00002 -0.00015 0.00016 -0.00015 -0.00041 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00001 0.00001 0.72717 0.67433 47 2S 0.00013 0.00020 0.00006 0.04153 0.03837 48 2PX -0.00032 -0.00016 -0.00007 -0.00170 -0.00093 49 2PY -0.00031 0.00034 0.00004 0.00072 0.00038 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00061 -0.00002 -0.00650 -0.00857 52 3PX 0.00020 0.00005 -0.00006 -0.00454 0.00369 53 3PY 0.00025 -0.00023 0.00002 0.00192 -0.00163 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00018 0.00002 0.00002 -0.00599 -0.00657 56 4YY 0.00003 0.00031 0.00004 -0.00617 -0.00589 57 4ZZ -0.00004 -0.00006 -0.00001 -0.00747 -0.00698 58 4XY 0.00019 -0.00001 0.00001 -0.00010 0.00035 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 0.48892 -0.57168 62 2S 0.00015 0.00004 0.00019 0.02796 -0.03258 63 2PX 0.00038 0.00011 0.00002 0.00114 -0.00092 64 2PY -0.00015 -0.00006 0.00040 0.00089 -0.00059 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00048 0.00003 -0.00053 -0.00363 0.00641 67 3PX -0.00025 0.00000 0.00006 0.00451 -0.00005 68 3PY 0.00014 0.00011 -0.00025 0.00365 0.00091 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00025 0.00006 0.00000 -0.00378 0.00543 71 4YY 0.00001 -0.00003 0.00029 -0.00405 0.00474 72 4ZZ -0.00005 0.00000 -0.00006 -0.00501 0.00590 73 4XY -0.00013 -0.00002 -0.00006 0.00025 0.00012 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 -0.22228 0.96080 0.11267 -0.00010 -0.00014 77 2S -0.00775 0.03373 0.00401 0.00094 -0.00028 78 2PX -0.00009 0.00035 0.00003 -0.00027 0.00013 79 2PY -0.00007 0.00026 0.00002 -0.00027 -0.00017 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00106 0.00427 0.00041 -0.00828 0.00240 82 3PX 0.00007 -0.00002 0.00010 0.00354 -0.00199 83 3PY 0.00008 -0.00001 0.00005 0.00343 0.00169 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00188 -0.00821 -0.00102 0.00010 -0.00049 86 4YY 0.00187 -0.00829 -0.00099 0.00030 -0.00001 87 4ZZ 0.00192 -0.00819 -0.00093 0.00065 -0.00011 88 4XY -0.00006 0.00014 0.00000 -0.00019 0.00004 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 0.96578 0.21376 0.08258 -0.00010 -0.00010 92 2S 0.03388 0.00755 0.00296 0.00094 -0.00026 93 2PX 0.00006 0.00001 0.00000 0.00000 0.00024 94 2PY -0.00044 -0.00009 -0.00002 0.00038 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00432 0.00088 0.00028 -0.00825 0.00223 97 3PX 0.00000 -0.00001 0.00003 0.00008 -0.00288 98 3PY 0.00006 -0.00008 -0.00011 -0.00494 0.00031 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00841 -0.00187 -0.00074 0.00036 -0.00025 101 4YY -0.00815 -0.00186 -0.00075 0.00002 -0.00014 102 4ZZ -0.00824 -0.00180 -0.00068 0.00065 -0.00011 103 4XY -0.00003 -0.00003 0.00002 0.00011 0.00030 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 -0.05567 -0.12811 0.98271 -0.00001 0.00029 107 2S -0.00191 -0.00443 0.03450 0.00098 -0.00005 108 2PX 0.00003 0.00007 -0.00041 0.00031 -0.00018 109 2PY -0.00001 -0.00003 0.00017 -0.00014 0.00010 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00031 -0.00067 0.00436 -0.00863 0.00058 112 3PX -0.00007 -0.00012 0.00001 -0.00427 0.00152 113 3PY 0.00005 0.00004 0.00000 0.00185 -0.00093 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00045 0.00102 -0.00836 0.00020 0.00042 116 4YY 0.00045 0.00110 -0.00853 0.00041 0.00017 117 4ZZ 0.00049 0.00112 -0.00837 0.00064 -0.00018 118 4XY 0.00004 0.00002 -0.00010 0.00012 -0.00011 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 1 1 H 1S 0.00047 0.01313 0.00644 -0.01206 -0.01442 2 2S 0.00043 -0.00102 -0.00094 0.00179 -0.00450 3 3PX -0.00014 0.00143 0.00170 -0.00101 -0.00175 4 3PY -0.00004 0.00109 -0.00059 -0.00177 -0.00133 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00003 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0.00011 0.00060 118 4XY 0.00000 0.00000 0.00052 119 4XZ 0.00000 0.00000 0.00000 0.00006 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55189 3 3PX 0.00341 4 3PY 0.00215 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00613 9 3PY 0.01415 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00442 14 3PY 0.00113 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01125 19 3PY 0.00903 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55191 23 3PX 0.00050 24 3PY 0.00505 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20149 28 3PX 0.01304 29 3PY 0.00724 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54677 33 2PX 0.60045 34 2PY 0.64531 35 2PZ 0.25163 36 3S 0.24548 37 3PX 0.04058 38 3PY 0.11775 39 3PZ 0.16728 40 4XX 0.02930 41 4YY 0.02291 42 4ZZ -0.02133 43 4XY 0.03279 44 4XZ 0.01614 45 4YZ 0.00567 46 8 B 1S 1.99177 47 2S 0.54677 48 2PX 0.63912 49 2PY 0.60665 50 2PZ 0.25163 51 3S 0.24550 52 3PX 0.10714 53 3PY 0.05127 54 3PZ 0.16728 55 4XX 0.02478 56 4YY 0.02940 57 4ZZ -0.02133 58 4XY 0.03083 59 4XZ 0.00711 60 4YZ 0.01469 61 9 B 1S 1.99177 62 2S 0.54679 63 2PX 0.62908 64 2PY 0.61670 65 2PZ 0.25164 66 3S 0.24543 67 3PX 0.08980 68 3PY 0.06845 69 3PZ 0.16726 70 4XX 0.02712 71 4YY 0.02889 72 4ZZ -0.02133 73 4XY 0.02900 74 4XZ 0.00945 75 4YZ 0.01235 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.83629 79 2PY 0.85789 80 2PZ 0.86380 81 3S 0.79865 82 3PX 0.34466 83 3PY 0.34072 84 3PZ 0.68628 85 4XX -0.00579 86 4YY -0.00559 87 4ZZ -0.01870 88 4XY 0.00774 89 4XZ 0.00077 90 4YZ 0.00092 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.88616 94 2PY 0.80803 95 2PZ 0.86379 96 3S 0.79867 97 3PX 0.33556 98 3PY 0.34986 99 3PZ 0.68628 100 4XX -0.00312 101 4YY -0.00387 102 4ZZ -0.01870 103 4XY 0.00334 104 4XZ 0.00112 105 4YZ 0.00056 106 12 N 1S 1.99164 107 2S 0.77180 108 2PX 0.81883 109 2PY 0.87536 110 2PZ 0.86381 111 3S 0.79872 112 3PX 0.34789 113 3PY 0.33753 114 3PZ 0.68627 115 4XX -0.00490 116 4YY -0.00436 117 4ZZ -0.01870 118 4XY 0.00561 119 4XZ 0.00064 120 4YZ 0.00105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779603 -0.003444 -0.000098 0.000008 -0.000098 -0.003442 2 H -0.003444 0.455285 -0.003446 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003446 0.779562 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455297 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779578 -0.003444 6 H -0.003442 -0.000107 0.000008 -0.000107 -0.003444 0.455296 7 B 0.002907 0.000833 0.002906 -0.030041 0.383125 -0.030043 8 B 0.002908 -0.030041 0.383129 -0.030042 0.002907 0.000833 9 B 0.383109 -0.030035 0.002907 0.000833 0.002907 -0.030032 10 N -0.000062 0.002242 -0.037320 0.356181 -0.037323 0.002241 11 N -0.037333 0.356181 -0.037317 0.002242 -0.000062 0.002241 12 N -0.037338 0.002242 -0.000062 0.002242 -0.037328 0.356179 7 8 9 10 11 12 1 H 0.002907 0.002908 0.383109 -0.000062 -0.037333 -0.037338 2 H 0.000833 -0.030041 -0.030035 0.002242 0.356181 0.002242 3 H 0.002906 0.383129 0.002907 -0.037320 -0.037317 -0.000062 4 H -0.030041 -0.030042 0.000833 0.356181 0.002242 0.002242 5 H 0.383125 0.002907 0.002907 -0.037323 -0.000062 -0.037328 6 H -0.030043 0.000833 -0.030032 0.002241 0.002241 0.356179 7 B 3.477633 -0.009046 -0.009065 0.460195 -0.017048 0.460172 8 B -0.009046 3.477684 -0.009047 0.460171 0.460210 -0.017055 9 B -0.009065 -0.009047 3.477539 -0.017044 0.460179 0.460142 10 N 0.460195 0.460171 -0.017044 6.335074 -0.026634 -0.026621 11 N -0.017048 0.460210 0.460179 -0.026634 6.335098 -0.026612 12 N 0.460172 -0.017055 0.460142 -0.026621 -0.026612 6.335241 Mulliken charges: 1 1 H -0.086720 2 H 0.250389 3 H -0.086726 4 H 0.250385 5 H -0.086728 6 H 0.250379 7 B 0.307471 8 B 0.307389 9 B 0.307607 10 N -0.471100 11 N -0.471144 12 N -0.471202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220743 8 B 0.220663 9 B 0.220887 10 N -0.220715 11 N -0.220755 12 N -0.220823 APT charges: 1 1 H -0.206423 2 H 0.188913 3 H -0.206373 4 H 0.188865 5 H -0.206380 6 H 0.188841 7 B 0.837980 8 B 0.838115 9 B 0.837786 10 N -0.820529 11 N -0.820444 12 N -0.820352 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631600 8 B 0.631742 9 B 0.631363 10 N -0.631663 11 N -0.631532 12 N -0.631511 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2434 YY= -33.2435 ZZ= -36.8214 XY= 0.0002 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1926 ZZ= -2.3853 XY= 0.0002 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3217 YYY= -13.3720 ZZZ= 0.0000 XYY= 5.3218 XXY= 13.3713 XXZ= -0.0002 XZZ= -0.0002 YZZ= -0.0001 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8732 YYYY= -303.8716 ZZZZ= -36.6050 XXXY= 0.0003 XXXZ= -0.0006 YYYX= 0.0011 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2910 XXZZ= -61.7557 YYZZ= -61.7556 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 1.977427420913D+02 E-N=-9.594878352212D+02 KE= 2.403795904409D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954821 2 O -14.315465 21.954807 3 O -14.315455 21.954800 4 O -6.746799 10.796577 5 O -6.746792 10.794997 6 O -6.746790 10.794928 7 O -0.888511 1.825000 8 O -0.835120 1.979205 9 O -0.835116 1.979202 10 O -0.551312 1.276471 11 O -0.524546 1.473062 12 O -0.524542 1.473056 13 O -0.433997 1.481255 14 O -0.433995 1.481272 15 O -0.431973 1.596568 16 O -0.386487 0.902872 17 O -0.361289 1.143154 18 O -0.319948 1.188441 19 O -0.319944 1.188447 20 O -0.275908 1.475417 21 O -0.275902 1.475445 22 V 0.024219 1.052954 23 V 0.024222 1.052967 24 V 0.089526 1.039873 25 V 0.118237 1.085615 26 V 0.118245 1.085620 27 V 0.124955 1.392386 28 V 0.169024 1.092004 29 V 0.196426 1.111779 30 V 0.196434 1.111783 31 V 0.242526 0.752742 32 V 0.271823 1.069785 33 V 0.271825 1.069786 34 V 0.287044 1.027167 35 V 0.345599 1.607730 36 V 0.345644 1.608023 37 V 0.421059 1.588737 38 V 0.454976 1.253639 39 V 0.454978 1.253648 40 V 0.479114 1.517032 41 V 0.479137 1.516999 42 V 0.500850 1.391402 43 V 0.553023 2.133039 44 V 0.553038 2.133014 45 V 0.636755 3.007657 46 V 0.670101 2.913793 47 V 0.763876 2.073304 48 V 0.763971 2.073167 49 V 0.790176 2.857777 50 V 0.790184 2.857759 51 V 0.838014 2.552473 52 V 0.838017 2.552474 53 V 0.874282 1.926571 54 V 0.880272 2.876455 55 V 0.884935 2.846836 56 V 0.889106 2.602029 57 V 0.889110 2.602066 58 V 1.020898 2.261560 59 V 1.072184 2.407060 60 V 1.072202 2.407031 61 V 1.093473 2.039153 62 V 1.110808 2.632577 63 V 1.129032 2.032557 64 V 1.209574 2.101113 65 V 1.209580 2.101116 66 V 1.247113 2.313108 67 V 1.247129 2.313130 68 V 1.308548 2.291376 69 V 1.308550 2.291378 70 V 1.310296 2.176796 71 V 1.421676 2.745384 72 V 1.421725 2.745342 73 V 1.498521 2.514558 74 V 1.662683 3.325410 75 V 1.744709 3.159443 76 V 1.744718 3.159580 77 V 1.802627 3.023685 78 V 1.802670 3.023536 79 V 1.847948 2.817957 80 V 1.847951 2.817961 81 V 1.913974 2.886402 82 V 1.932760 3.310352 83 V 1.932775 3.310367 84 V 1.989018 3.270335 85 V 2.148711 3.311190 86 V 2.148714 3.311195 87 V 2.299214 3.603815 88 V 2.325158 3.124082 89 V 2.330686 3.547962 90 V 2.330694 3.547957 91 V 2.347314 3.141235 92 V 2.347316 3.141238 93 V 2.356552 3.796375 94 V 2.376919 3.711601 95 V 2.376929 3.711594 96 V 2.441120 3.419804 97 V 2.472438 3.627343 98 V 2.496152 3.784031 99 V 2.496168 3.783988 100 V 2.598344 3.553880 101 V 2.598347 3.553883 102 V 2.711185 4.140337 103 V 2.711189 4.140367 104 V 2.735244 3.729287 105 V 2.900514 4.501313 106 V 2.900520 4.501332 107 V 2.901286 4.661248 108 V 3.113254 4.563981 109 V 3.148194 4.609140 110 V 3.148200 4.609153 111 V 3.152359 5.005693 112 V 3.442157 5.692301 113 V 3.442166 5.692288 114 V 3.565712 6.697015 115 V 3.629106 7.638166 116 V 3.629119 7.638149 117 V 4.020260 7.867479 118 V 4.166162 9.795216 119 V 4.166179 9.795185 120 V 4.312991 8.870569 Total kinetic energy from orbitals= 2.403795904409D+02 Exact polarizability: 62.448 0.001 62.447 0.000 0.000 27.642 Approx polarizability: 84.828 0.001 84.826 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: borazine 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) 0.00027 2.75683 4 H 1 py Ryd( 2p) 0.00016 2.60591 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51986 9 H 2 py Ryd( 2p) 0.00053 3.08352 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00036 2.87884 14 H 3 py Ryd( 2p) 0.00007 2.48389 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.87963 19 H 4 py Ryd( 2p) 0.00042 2.72375 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40844 24 H 5 py Ryd( 2p) 0.00041 2.95430 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56574 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62901 28 H 6 px Ryd( 2p) 0.00051 3.00558 29 H 6 py Ryd( 2p) 0.00038 2.59780 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77015 34 B 7 S Ryd( 4S) 0.00018 3.14036 35 B 7 px Val( 2p) 0.48345 0.19173 36 B 7 px Ryd( 3p) 0.00483 0.45196 37 B 7 py Val( 2p) 0.75564 0.19949 38 B 7 py Ryd( 3p) 0.00328 0.61909 39 B 7 pz Val( 2p) 0.37017 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00187 2.04385 42 B 7 dxz Ryd( 3d) 0.00117 1.57858 43 B 7 dyz Ryd( 3d) 0.00058 1.50910 44 B 7 dx2y2 Ryd( 3d) 0.00140 2.24294 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77011 49 B 8 S Ryd( 4S) 0.00018 3.14038 50 B 8 px Val( 2p) 0.71802 0.19842 51 B 8 px Ryd( 3p) 0.00349 0.59597 52 B 8 py Val( 2p) 0.52107 0.19279 53 B 8 py Ryd( 3p) 0.00462 0.47506 54 B 8 pz Val( 2p) 0.37016 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00163 2.14548 57 B 8 dxz Ryd( 3d) 0.00066 1.51871 58 B 8 dyz Ryd( 3d) 0.00108 1.56896 59 B 8 dx2y2 Ryd( 3d) 0.00164 2.14129 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62939 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77023 64 B 9 S Ryd( 4S) 0.00018 3.14031 65 B 9 px Val( 2p) 0.65716 0.19669 66 B 9 px Ryd( 3p) 0.00384 0.55865 67 B 9 py Val( 2p) 0.58192 0.19455 68 B 9 py Ryd( 3p) 0.00427 0.51247 69 B 9 pz Val( 2p) 0.37015 0.01428 70 B 9 pz Ryd( 3p) 0.00048 0.44323 71 B 9 dxy Ryd( 3d) 0.00140 2.24085 72 B 9 dxz Ryd( 3d) 0.00079 1.53423 73 B 9 dyz Ryd( 3d) 0.00095 1.55346 74 B 9 dx2y2 Ryd( 3d) 0.00187 2.04594 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59073 79 N 10 S Ryd( 4S) 0.00002 3.78948 80 N 10 px Val( 2p) 1.52849 -0.24468 81 N 10 px Ryd( 3p) 0.00185 1.23470 82 N 10 py Val( 2p) 1.55941 -0.26029 83 N 10 py Ryd( 3p) 0.00147 1.20081 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82005 86 N 10 dxy Ryd( 3d) 0.00037 2.71785 87 N 10 dxz Ryd( 3d) 0.00006 1.95838 88 N 10 dyz Ryd( 3d) 0.00005 1.96889 89 N 10 dx2y2 Ryd( 3d) 0.00016 2.55521 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59055 94 N 11 S Ryd( 4S) 0.00002 3.78964 95 N 11 px Val( 2p) 1.59989 -0.28073 96 N 11 px Ryd( 3p) 0.00096 1.15652 97 N 11 py Val( 2p) 1.48802 -0.22426 98 N 11 py Ryd( 3p) 0.00235 1.27898 99 N 11 pz Val( 2p) 1.62704 -0.22313 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00016 2.55345 102 N 11 dxz Ryd( 3d) 0.00004 1.98268 103 N 11 dyz Ryd( 3d) 0.00007 1.94459 104 N 11 dx2y2 Ryd( 3d) 0.00038 2.71964 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59024 109 N 12 S Ryd( 4S) 0.00002 3.78993 110 N 12 px Val( 2p) 1.50348 -0.23205 111 N 12 px Ryd( 3p) 0.00216 1.26201 112 N 12 py Val( 2p) 1.58442 -0.27292 113 N 12 py Ryd( 3p) 0.00115 1.17346 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00006 0.82006 116 N 12 dxy Ryd( 3d) 0.00027 2.63832 117 N 12 dxz Ryd( 3d) 0.00007 1.94986 118 N 12 dyz Ryd( 3d) 0.00005 1.97743 119 N 12 dx2y2 Ryd( 3d) 0.00027 2.63477 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07655 0.00000 1.07585 0.00069 1.07655 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07655 0.00000 1.07585 0.00069 1.07655 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74697 1.99917 2.23865 0.01521 4.25303 B 8 0.74696 1.99917 2.23866 0.01521 4.25304 B 9 0.74700 1.99917 2.23862 0.01521 4.25300 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10242 1.99943 6.09821 0.00478 8.10242 N 12 -1.10241 1.99943 6.09821 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67698 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0153 0.0116 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6288 0.0214 -0.4779 0.0163 0.0000 0.0000 0.0227 0.0000 0.0000 0.0063 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0037 -0.0293 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.1106 -0.0016 0.8713 0.0129 0.0000 0.0000 0.0030 0.0000 0.0000 0.0118 0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0177 0.0074 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7283 -0.0248 -0.3056 0.0104 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0165 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0235 -0.0179 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 0.6992 0.0104 0.5314 0.0079 0.0000 0.0000 0.0117 0.0000 0.0000 0.0033 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0024 -0.0190 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0995 0.0034 0.7836 -0.0267 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0229 -0.0098 6. (1.98495) BD ( 1) H 6 - N 12 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0272 0.0114 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8098 0.0120 -0.3399 -0.0050 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0085 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7524 -0.0557 0.3400 -0.0156 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 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 0.6968 -0.0127 -0.3585 -0.0095 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0043 0.0085 8. (1.82091) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0522 -0.0323 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0024 0.0000 0.0000 9. (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 -0.6435 -0.0578 -0.5173 0.0012 0.0000 0.0000 0.0447 0.0000 0.0000 0.0065 -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 0.5852 -0.0147 0.5213 0.0061 0.0000 0.0000 0.0071 0.0000 0.0000 0.0010 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1262 -0.0300 -0.8159 -0.0495 0.0000 0.0000 0.0167 0.0000 0.0000 0.0420 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 -0.1588 -0.0126 0.7674 -0.0097 0.0000 0.0000 0.0027 0.0000 0.0000 0.0067 0.0085 11. (1.98438) BD ( 1) B 8 - N 11 ( 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 -0.6707 -0.0143 -0.4815 -0.0560 -0.0001 0.0000 0.0417 0.0000 0.0000 0.0175 -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 0.6589 0.0019 0.4242 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 12. (1.82091) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0541 -0.0291 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 -0.0001 0.0046 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7697 -0.0279 0.2987 0.0507 0.0000 0.0000 0.0280 0.0000 0.0000 -0.0355 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 0.7440 -0.0021 -0.2461 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 0.0085 14. (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 0.0817 0.0413 -0.8216 -0.0404 0.0000 0.0000 0.0057 0.0000 0.0000 0.0448 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 -0.0379 0.0146 0.7827 -0.0063 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 15. (1.82090) BD ( 2) B 9 - N 12 ( 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 0.0019 0.0614 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 0.0041 -0.0022 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 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 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0276 -0.0210 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.06%)p99.99( 99.94%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0151 -0.1186 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9920 0.1259 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0320 -0.0135 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0952 0.0724 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6051 0.7962 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0043 0.0344 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.15%)p99.99( 99.85%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1103 0.0462 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3870 0.9221 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.89( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0131 0.0299 0.0050 0.1130 -0.0400 -0.8870 0.0000 0.0000 -0.1104 0.0000 0.0000 -0.4281 -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 -0.0812 0.9886 -0.0103 0.1258 0.0000 0.0000 -0.0130 0.0001 0.0000 0.0035 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9919 0.1166 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0037 -0.0215 -0.0295 0.1698 0.0000 0.0000 -0.0797 0.0000 0.0000 -0.3088 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 0.0000 0.0000 0.0572 0.0180 0.0073 0.0023 0.0000 0.0000 0.9665 0.0000 0.0000 -0.2494 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0010 0.0170 0.0077 -0.1343 0.0000 0.0001 0.0845 0.0000 0.0000 0.3273 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.0581 -0.6031 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.95%)d 2.23( 58.74%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.46( 0.26%)d99.99( 99.56%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0372 -0.8245 0.0156 0.3460 0.0000 0.0000 -0.3155 0.0000 0.0000 0.3097 -0.0480 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 -0.0317 0.3856 -0.0755 0.9189 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0096 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 -0.0158 0.0000 0.3950 0.9173 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0274 0.1579 0.0115 -0.0663 0.0000 0.0001 -0.2275 0.0000 0.0000 0.2234 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 -0.0001 0.0000 0.0223 0.0071 0.0532 0.0168 0.0000 0.0000 0.6992 0.0000 0.0001 0.7123 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1350 0.9214 0.0071 -0.1248 -0.0030 0.0524 0.0000 -0.0004 0.2412 0.0001 0.0000 -0.2367 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7957 0.0001 -0.5512 0.2510 -0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0321 0.7120 0.0244 0.5410 0.0000 0.0000 0.4259 0.0000 0.0000 0.1183 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0495 -0.6030 -0.0651 0.7934 0.0000 0.0001 0.0036 0.0000 0.0000 -0.0129 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 0.0166 0.0000 -0.5969 0.8008 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0054 0.0237 -0.1362 0.0180 -0.1035 0.0000 0.0000 0.3073 0.0000 0.0000 0.0856 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0349 0.0110 -0.0459 -0.0145 0.0000 0.0000 0.2673 0.0000 0.0000 -0.9617 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 0.1352 0.9213 -0.0061 0.1078 -0.0047 0.0819 0.0000 -0.0002 -0.3257 -0.0001 0.0000 -0.0906 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7956 0.0000 0.4935 0.3514 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.98%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7657 0.0024 0.5818 0.0000 0.0000 -0.2511 0.0000 0.0000 -0.0698 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0006 -0.6021 0.0008 0.7924 0.0000 0.0000 0.0261 0.0000 0.0000 -0.0943 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0040 0.0271 0.0031 0.0207 0.0000 0.0000 0.3655 0.0000 0.0000 0.1014 -0.2085 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 84. (0.00001) RY*( 9) N 10 s( 13.30%)p 0.54( 7.23%)d 5.98( 79.47%) 85. (0.00001) RY*(10) N 10 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0005 0.1209 -0.0039 -0.9541 0.0000 0.0000 0.0652 0.0000 0.0000 0.2524 -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 -0.0001 0.0009 0.9873 0.0001 0.1251 0.0000 0.0000 -0.0947 0.0000 0.0000 0.0245 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1926 0.0006 0.0042 -0.0050 -0.0339 0.0000 0.0000 -0.0951 0.0000 0.0000 -0.3672 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 95. (0.00001) RY*(10) N 11 s( 5.31%)p 0.01( 0.04%)d17.81( 94.65%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.50( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8868 0.0015 0.3721 0.0000 0.0000 0.1860 0.0000 0.0000 -0.1826 -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 0.0000 0.0000 0.0004 0.3851 0.0009 0.9177 0.0000 0.0000 -0.0685 0.0000 0.0000 -0.0698 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1928 -0.0047 -0.0316 0.0020 0.0133 0.0000 0.0000 -0.2706 0.0000 0.0000 0.2658 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 104. (0.00001) RY*( 9) N 12 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 105. (0.00001) RY*(10) N 12 s( 5.29%)p 0.01( 0.04%)d17.91( 94.68%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0153 -0.0116 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 0.6288 -0.0214 0.4779 -0.0163 0.0000 0.0000 -0.0227 0.0000 0.0000 -0.0063 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0037 -0.0293 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.1106 -0.0016 0.8713 0.0129 0.0000 0.0000 0.0030 0.0000 0.0000 0.0118 0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0177 -0.0074 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7283 0.0248 0.3056 -0.0104 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0165 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0235 -0.0179 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 0.6992 0.0104 0.5314 0.0079 0.0000 0.0000 0.0117 0.0000 0.0000 0.0033 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0024 0.0190 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0995 -0.0034 -0.7836 0.0267 0.0000 0.0000 0.0059 0.0000 0.0000 0.0229 0.0098 111. (0.01234) BD*( 1) H 6 - N 12 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0272 0.0114 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8098 0.0120 -0.3399 -0.0050 0.0000 0.0000 0.0087 0.0000 0.0000 -0.0085 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7524 -0.0557 0.3400 -0.0156 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0274 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 0.6968 -0.0127 -0.3585 -0.0095 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0043 0.0085 113. (0.17641) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0522 -0.0323 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0024 0.0000 0.0000 114. (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 -0.6435 -0.0578 -0.5173 0.0012 0.0000 0.0000 0.0447 0.0000 0.0000 0.0065 -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 0.5852 -0.0147 0.5213 0.0061 0.0000 0.0000 0.0071 0.0000 0.0000 0.0010 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1262 -0.0300 -0.8159 -0.0495 0.0000 0.0000 0.0167 0.0000 0.0000 0.0420 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 -0.1588 -0.0126 0.7674 -0.0097 0.0000 0.0000 0.0027 0.0000 0.0000 0.0067 0.0085 116. (0.01539) BD*( 1) B 8 - N 11 ( 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 -0.6707 -0.0143 -0.4815 -0.0560 -0.0001 0.0000 0.0417 0.0000 0.0000 0.0175 -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 0.6589 0.0019 0.4242 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 117. (0.17641) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0541 -0.0291 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 -0.0001 0.0046 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7697 -0.0279 0.2987 0.0507 0.0000 0.0000 0.0280 0.0000 0.0000 -0.0355 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 0.7440 -0.0021 -0.2461 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 0.0085 119. (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 0.0817 0.0413 -0.8216 -0.0404 0.0000 0.0000 0.0057 0.0000 0.0000 0.0448 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 -0.0379 0.0146 0.7827 -0.0063 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 120. (0.17641) BD*( 2) B 9 - N 12 ( 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 0.0019 0.0614 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 0.0041 -0.0022 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 335.8 90.0 338.1 2.3 90.0 151.7 4.1 8. BD ( 2) B 7 - N 10 90.0 335.8 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 218.7 90.0 216.3 2.3 90.0 42.7 4.1 10. BD ( 1) B 8 - N 10 90.0 98.7 90.0 96.3 2.3 90.0 282.7 4.1 11. BD ( 1) B 8 - N 11 90.0 215.8 90.0 218.1 2.3 90.0 31.7 4.1 12. BD ( 2) B 8 - N 11 90.0 215.8 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 338.7 90.0 336.3 2.3 90.0 162.7 4.1 14. BD ( 1) B 9 - N 12 90.0 95.8 90.0 98.1 2.3 90.0 271.7 4.1 15. BD ( 2) B 9 - N 12 90.0 95.8 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 335.8 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 215.8 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 95.8 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /116. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 11 37.56 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 12 1.64 1.18 0.039 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 11. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 12. BD ( 2) B 8 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.56 0.33 0.100 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 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 12 1.89 1.18 0.042 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 /116. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 43. RY*( 2) H 6 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 12 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 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. 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 /116. 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 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40393 114(v),116(v),96(v),86(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61480 115(v),119(v),116(g),118(g) 66(v),56(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40393 118(v),112(v),76(v),86(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61480 114(v),116(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),119(v),76(v),96(v) 6. BD ( 1) H 6 - N 12 1.98495 -0.61480 112(v),118(v),119(g),114(g) 66(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68872 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82091 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68869 119(g),109(v),111(g),106(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68869 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98438 -0.68872 118(g),109(v),107(g),106(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82091 -0.27140 120(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68870 116(g),111(v),107(g),108(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68872 114(g),107(v),111(g),110(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27138 113(v),52(v),48(v),43(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),119(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 118(v),112(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99943 -14.13097 57(v),47(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13098 57(v),67(v),116(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13096 47(v),67(v),119(g),114(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.75672 24. RY*( 3) H 1 0.00001 2.60568 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69913 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87861 32. RY*( 3) H 3 0.00001 2.48378 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69912 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01238 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.40842 40. RY*( 3) H 5 0.00001 2.95398 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69915 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01235 46. RY*( 1) B 7 0.00332 0.91839 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92290 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78023 52. RY*( 7) B 7 0.00012 0.81002 53. RY*( 8) B 7 0.00000 1.14459 54. RY*( 9) B 7 0.00000 2.16892 55. RY*( 10) B 7 0.00001 1.88907 56. RY*( 1) B 8 0.00332 0.91844 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57572 59. RY*( 4) B 8 0.00072 0.92279 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78040 62. RY*( 7) B 8 0.00012 0.80980 63. RY*( 8) B 8 0.00000 2.16674 64. RY*( 9) B 8 0.00000 1.14484 65. RY*( 10) B 8 0.00001 1.89110 66. RY*( 1) B 9 0.00332 0.91838 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57569 69. RY*( 4) B 9 0.00072 0.92318 70. RY*( 5) B 9 0.00042 2.00896 71. RY*( 6) B 9 0.00021 2.77991 72. RY*( 7) B 9 0.00012 0.81000 73. RY*( 8) B 9 0.00000 2.16685 74. RY*( 9) B 9 0.00000 1.14465 75. RY*( 10) B 9 0.00001 1.89132 76. RY*( 1) N 10 0.00156 1.47219 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12709 79. RY*( 4) N 10 0.00009 1.25267 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50495 82. RY*( 7) N 10 0.00002 3.44330 83. RY*( 8) N 10 0.00000 1.51129 84. RY*( 9) N 10 0.00001 2.48794 85. RY*( 10) N 10 0.00001 2.22276 86. RY*( 1) N 11 0.00156 1.47219 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12645 89. RY*( 4) N 11 0.00009 1.25291 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50495 92. RY*( 7) N 11 0.00002 3.43878 93. RY*( 8) N 11 0.00000 1.51106 94. RY*( 9) N 11 0.00001 2.49490 95. RY*( 10) N 11 0.00001 2.22094 96. RY*( 1) N 12 0.00156 1.47215 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12642 99. RY*( 4) N 12 0.00009 1.25221 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50497 102. RY*( 7) N 12 0.00002 3.44069 103. RY*( 8) N 12 0.00000 1.51176 104. RY*( 9) N 12 0.00001 2.49241 105. RY*( 10) N 12 0.00001 2.22154 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49137 108. BD*( 1) H 3 - B 8 0.00614 0.50974 109. BD*( 1) H 4 - N 10 0.01234 0.49138 110. BD*( 1) H 5 - B 7 0.00614 0.50973 111. BD*( 1) H 6 - N 12 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 2) B 7 - N 10 0.17641 0.06322 117(v),120(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50519 115. BD*( 1) B 8 - N 10 0.01539 0.50518 116. BD*( 1) B 8 - N 11 0.01539 0.50521 117. BD*( 2) B 8 - N 11 0.17641 0.06322 113(v),120(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50519 119. BD*( 1) B 9 - N 12 0.01539 0.50523 120. BD*( 2) B 9 - N 12 0.17641 0.06323 113(v),117(v),72(g),68(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67698 ( 1.6119%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.6663 -11.3513 -9.6682 -0.0007 0.0007 0.0008 Low frequencies --- 288.9706 289.5190 404.2288 Diagonal vibrational polarizability: 7.3621830 7.3612160 14.1132692 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 -- 288.9701 289.5189 404.2286 Red. masses -- 2.9271 2.9247 1.9261 Frc consts -- 0.1440 0.1444 0.1854 IR Inten -- 0.0000 0.0000 23.5086 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.42 0.00 0.00 -0.55 0.00 0.00 0.53 2 1 0.00 0.00 -0.10 0.00 0.00 0.25 0.00 0.00 0.16 3 1 0.00 0.00 0.69 0.00 0.00 -0.09 0.00 0.00 0.53 4 1 0.00 0.00 -0.16 0.00 0.00 -0.21 0.00 0.00 0.16 5 1 0.00 0.00 -0.27 0.00 0.00 0.64 0.00 0.00 0.53 6 1 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 0.16 7 5 0.00 0.00 -0.09 0.00 0.00 0.21 0.00 0.00 0.10 8 5 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 0.10 9 5 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.10 10 7 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 -0.13 11 7 0.00 0.00 -0.09 0.00 0.00 0.22 0.00 0.00 -0.13 12 7 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 524.9163 525.0532 710.4516 Red. masses -- 6.4525 6.4517 1.1571 Frc consts -- 1.0475 1.0479 0.3441 IR Inten -- 0.6290 0.6362 0.0143 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.24 0.00 -0.18 0.18 0.00 0.00 0.00 -0.13 2 1 -0.12 -0.23 0.00 0.14 -0.27 0.00 0.00 0.00 -0.50 3 1 0.22 0.16 0.00 -0.26 0.22 0.00 0.00 0.00 0.05 4 1 -0.27 -0.23 0.00 0.14 -0.12 0.00 0.00 0.00 0.80 5 1 0.18 0.24 0.00 -0.19 0.27 0.00 0.00 0.00 0.09 6 1 -0.20 -0.09 0.00 0.28 -0.19 0.00 0.00 0.00 -0.27 7 5 -0.13 0.20 0.00 0.04 0.30 0.00 0.00 0.00 -0.03 8 5 0.09 -0.17 0.00 -0.32 0.08 0.00 0.00 0.00 -0.02 9 5 0.29 0.21 0.00 0.05 -0.13 0.00 0.00 0.00 0.05 10 7 -0.30 -0.20 0.00 -0.08 0.17 0.00 0.00 0.00 -0.07 11 7 0.17 -0.20 0.00 -0.07 -0.31 0.00 0.00 0.00 0.05 12 7 -0.07 0.21 0.00 0.34 -0.06 0.00 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 710.9602 732.7938 864.4050 Red. masses -- 1.1572 1.2623 7.4063 Frc consts -- 0.3446 0.3994 3.2605 IR Inten -- 0.0078 59.7384 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.00 0.00 0.08 -0.02 -0.01 0.00 2 1 0.00 0.00 -0.62 0.00 0.00 0.56 0.05 -0.41 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 -0.01 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.55 0.33 0.25 0.00 5 1 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.02 0.00 6 1 0.00 0.00 0.74 0.00 0.00 0.58 -0.38 0.16 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.01 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 0.01 0.00 0.00 0.02 0.32 0.25 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.05 -0.40 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.37 0.16 0.00 10 11 12 A A A Frequencies -- 927.3768 927.5858 936.8892 Red. masses -- 1.4796 1.4799 1.4549 Frc consts -- 0.7498 0.7502 0.7524 IR Inten -- 0.0232 0.0517 236.2834 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.24 0.00 0.00 0.73 0.00 0.00 0.51 2 1 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.28 3 1 0.00 0.00 0.76 0.00 0.00 -0.17 0.00 0.00 0.48 4 1 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 -0.27 5 1 0.00 0.00 -0.51 0.00 0.00 -0.59 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.28 7 5 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.10 8 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 9 5 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.10 10 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.1224 944.5156 944.9040 Red. masses -- 1.6570 1.6481 5.5921 Frc consts -- 0.8702 0.8662 2.9417 IR Inten -- 0.0036 0.0044 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 0.55 0.00 -0.17 0.02 0.00 -0.28 -0.34 0.00 2 1 -0.19 -0.10 0.00 0.25 -0.03 0.00 0.05 0.00 0.00 3 1 0.23 0.17 0.00 0.20 0.63 0.00 0.37 -0.13 0.00 4 1 -0.18 0.26 0.00 -0.11 -0.01 0.00 0.03 -0.04 0.00 5 1 -0.43 -0.14 0.00 0.55 -0.03 0.00 0.07 0.43 0.00 6 1 0.13 0.07 0.00 0.09 0.29 0.00 -0.02 0.02 0.00 7 5 -0.06 -0.09 0.00 0.10 -0.08 0.00 -0.03 0.40 0.00 8 5 0.15 -0.02 0.00 -0.01 0.12 0.00 0.34 -0.14 0.00 9 5 -0.06 0.09 0.00 -0.11 -0.06 0.00 -0.31 -0.26 0.00 10 7 -0.02 0.05 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 11 7 -0.02 -0.07 0.00 0.04 -0.05 0.00 0.01 0.01 0.00 12 7 0.08 -0.02 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1051.8912 1080.6005 1080.7903 Red. masses -- 1.0307 1.2599 1.2607 Frc consts -- 0.6719 0.8668 0.8677 IR Inten -- 0.0000 0.1915 0.1965 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.39 0.00 -0.30 0.36 0.00 0.10 -0.20 0.00 2 1 0.30 0.04 0.00 0.50 0.08 0.00 0.35 0.01 0.00 3 1 -0.19 -0.46 0.00 -0.03 0.06 0.00 -0.20 -0.47 0.00 4 1 -0.18 0.24 0.00 0.33 -0.45 0.00 -0.18 0.19 0.00 5 1 0.49 0.06 0.00 -0.42 -0.02 0.00 -0.29 -0.08 0.00 6 1 -0.12 -0.28 0.00 -0.06 -0.04 0.00 0.24 0.57 0.00 7 5 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 8 5 0.00 0.01 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.00 9 5 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.04 0.00 10 7 -0.01 0.02 0.00 0.04 -0.08 0.00 -0.05 0.01 0.00 11 7 0.02 0.00 0.00 0.07 0.03 0.00 0.06 -0.02 0.00 12 7 -0.01 -0.02 0.00 -0.04 0.01 0.00 0.03 0.09 0.00 19 20 21 A A A Frequencies -- 1245.0331 1314.2503 1399.7894 Red. masses -- 4.3338 1.4690 1.9471 Frc consts -- 3.9581 1.4949 2.2479 IR Inten -- 0.0001 0.0002 11.1439 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.15 0.19 0.00 -0.29 0.37 0.00 2 1 -0.38 -0.05 0.00 -0.51 -0.06 0.00 -0.34 0.03 0.00 3 1 -0.11 -0.26 0.00 -0.09 -0.23 0.00 0.00 0.23 0.00 4 1 0.23 -0.30 0.00 0.31 -0.41 0.00 -0.37 0.48 0.00 5 1 0.28 0.04 0.00 0.24 0.03 0.00 -0.26 0.05 0.00 6 1 0.15 0.36 0.00 0.20 0.47 0.00 0.03 0.29 0.00 7 5 -0.29 -0.04 0.00 0.01 0.00 0.00 0.10 0.08 0.00 8 5 0.11 0.27 0.00 -0.01 -0.01 0.00 -0.10 -0.06 0.00 9 5 0.17 -0.23 0.00 -0.01 0.01 0.00 0.12 -0.16 0.00 10 7 0.09 -0.12 0.00 -0.07 0.09 0.00 0.04 -0.06 0.00 11 7 -0.15 -0.02 0.00 0.11 0.01 0.00 0.03 0.07 0.00 12 7 0.06 0.14 0.00 -0.04 -0.10 0.00 -0.08 0.00 0.00 22 23 24 A A A Frequencies -- 1400.2509 1491.9670 1492.2816 Red. masses -- 1.9494 4.2182 4.2173 Frc consts -- 2.2520 5.5322 5.5333 IR Inten -- 11.2718 493.7359 493.5723 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.08 0.00 -0.09 0.23 0.00 0.20 0.04 0.00 2 1 -0.50 -0.11 0.00 0.46 0.12 0.00 0.39 -0.02 0.00 3 1 -0.20 -0.36 0.00 0.20 -0.04 0.00 -0.06 -0.24 0.00 4 1 -0.05 -0.08 0.00 0.32 -0.47 0.00 -0.20 0.12 0.00 5 1 -0.38 -0.10 0.00 -0.17 -0.15 0.00 -0.17 0.13 0.00 6 1 -0.25 -0.49 0.00 -0.12 -0.06 0.00 0.22 0.56 0.00 7 5 0.17 -0.02 0.00 0.22 -0.08 0.00 0.15 0.15 0.00 8 5 0.04 0.18 0.00 0.14 -0.11 0.00 0.13 0.23 0.00 9 5 -0.07 -0.04 0.00 0.20 -0.16 0.00 0.07 0.17 0.00 10 7 -0.07 -0.05 0.00 -0.19 0.19 0.00 -0.01 -0.13 0.00 11 7 0.07 -0.04 0.00 -0.22 0.03 0.00 -0.17 -0.09 0.00 12 7 -0.01 0.07 0.00 -0.07 0.08 0.00 -0.12 -0.25 0.00 25 26 27 A A A Frequencies -- 2640.9114 2641.1123 2650.9310 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5148 4.5154 4.5583 IR Inten -- 283.5458 283.5381 0.0512 Atom AN X Y Z X Y Z X Y Z 1 1 0.65 0.49 0.00 0.05 0.04 0.00 -0.45 -0.34 0.00 2 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.32 -0.14 0.00 0.67 -0.28 0.00 0.54 -0.22 0.00 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 5 1 -0.06 0.45 0.00 0.08 -0.67 0.00 -0.07 0.57 0.00 6 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 7 5 0.01 -0.04 0.00 -0.01 0.06 0.00 0.01 -0.06 0.00 8 5 -0.03 0.01 0.00 -0.06 0.03 0.00 -0.05 0.02 0.00 9 5 -0.06 -0.05 0.00 0.00 -0.01 0.00 0.04 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.2070 3642.8950 3643.2544 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4116 8.4141 8.4158 IR Inten -- 0.5451 39.7141 39.1596 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 0.61 0.00 -0.09 0.70 0.00 -0.04 0.34 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.38 -0.29 0.00 0.00 0.00 0.00 0.70 0.53 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.57 -0.24 0.00 -0.65 0.27 0.00 0.31 -0.13 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 11 7 0.01 -0.04 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 12 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 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 -- 342.55720 342.56113 685.11833 X 0.99983 0.01827 0.00000 Y -0.01827 0.99983 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26844 5.26838 2.63420 Zero-point vibrational energy 245795.8 (Joules/Mol) 58.74662 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.76 416.55 581.59 755.24 755.43 (Kelvin) 1022.18 1022.91 1054.33 1243.68 1334.29 1334.59 1347.97 1358.38 1358.95 1359.50 1513.43 1554.74 1555.01 1791.32 1890.91 2013.98 2014.65 2146.61 2147.06 3799.68 3799.97 3814.09 5238.88 5241.31 5241.82 Zero-point correction= 0.093619 (Hartree/Particle) Thermal correction to Energy= 0.098830 Thermal correction to Enthalpy= 0.099774 Thermal correction to Gibbs Free Energy= 0.065492 Sum of electronic and zero-point Energies= -242.590966 Sum of electronic and thermal Energies= -242.585755 Sum of electronic and thermal Enthalpies= -242.584811 Sum of electronic and thermal Free Energies= -242.619093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.445 72.153 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.239 14.483 7.172 Vibration 1 0.686 1.694 1.480 Vibration 2 0.686 1.693 1.477 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.751571D-30 -30.124030 -69.363143 Total V=0 0.865941D+13 12.937488 29.789668 Vib (Bot) 0.258016D-42 -42.588354 -98.063308 Vib (Bot) 1 0.662146D+00 -0.179046 -0.412268 Vib (Bot) 2 0.660694D+00 -0.179999 -0.414464 Vib (Bot) 3 0.439561D+00 -0.356981 -0.821979 Vib (Bot) 4 0.306116D+00 -0.514115 -1.183793 Vib (Bot) 5 0.305997D+00 -0.514283 -1.184180 Vib (V=0) 0.297279D+01 0.473165 1.089502 Vib (V=0) 1 0.132972D+01 0.123761 0.284970 Vib (V=0) 2 0.132856D+01 0.123382 0.284098 Vib (V=0) 3 0.116574D+01 0.066603 0.153359 Vib (V=0) 4 0.108627D+01 0.035936 0.082745 Vib (V=0) 5 0.108620D+01 0.035911 0.082688 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071714 -0.000054157 0.000000095 2 1 -0.000006732 0.000038484 -0.000001882 3 1 0.000080465 -0.000037101 -0.000000579 4 1 -0.000034107 -0.000020185 -0.000000769 5 1 -0.000003925 0.000087859 0.000000470 6 1 0.000038984 -0.000027632 0.000000585 7 5 0.000003583 -0.000197485 0.000000032 8 5 -0.000141165 0.000080809 -0.000002179 9 5 0.000182664 0.000172944 -0.000001293 10 7 0.000022125 -0.000026930 0.000002025 11 7 -0.000026120 -0.000036884 0.000005976 12 7 -0.000044059 0.000020278 -0.000002481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197485 RMS 0.000067383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00860 0.00862 0.01375 0.02658 0.03929 Eigenvalues --- 0.03930 0.04350 0.04716 0.04720 0.05459 Eigenvalues --- 0.05463 0.08136 0.08140 0.13846 0.16560 Eigenvalues --- 0.16581 0.17006 0.17467 0.22386 0.32866 Eigenvalues --- 0.32882 0.59982 0.59996 0.71554 0.74194 Eigenvalues --- 0.99758 0.99822 1.15075 1.15124 1.15363 Angle between quadratic step and forces= 48.50 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000004 0.000011 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02522 -0.00007 0.00000 0.00015 0.00014 -4.02509 Y1 -2.96610 -0.00005 0.00000 0.00003 0.00004 -2.96606 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50837 -0.00001 0.00000 -0.00020 -0.00021 0.50816 Y2 -4.54332 0.00004 0.00000 0.00011 0.00011 -4.54321 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58134 0.00008 0.00000 0.00030 0.00030 4.58164 Y3 -2.00291 -0.00004 0.00000 -0.00007 -0.00008 -2.00299 Z3 0.00019 0.00000 0.00000 -0.00016 -0.00013 0.00006 X4 3.68045 -0.00003 0.00000 -0.00033 -0.00032 3.68013 Y4 2.71195 -0.00002 0.00000 -0.00004 -0.00004 2.71190 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55611 0.00000 0.00000 0.00019 0.00020 -0.55591 Y5 4.96900 0.00009 0.00000 0.00009 0.00010 4.96910 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18884 0.00004 0.00000 -0.00016 -0.00015 -4.18900 Y6 1.83139 -0.00003 0.00000 -0.00023 -0.00021 1.83118 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30492 0.00000 0.00000 -0.00006 -0.00006 -0.30498 Y7 2.72491 -0.00020 0.00000 -0.00032 -0.00031 2.72460 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.51232 -0.00014 0.00000 -0.00007 -0.00007 2.51225 Y8 -1.09840 0.00008 0.00000 0.00001 0.00001 -1.09839 Z8 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X9 -2.20739 0.00018 0.00000 0.00038 0.00038 -2.20701 Y9 -1.62652 0.00017 0.00000 0.00040 0.00041 -1.62611 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 2.14427 0.00002 0.00000 -0.00011 -0.00010 2.14417 Y10 1.58005 -0.00003 0.00000 -0.00019 -0.00019 1.57986 Z10 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X11 0.29623 -0.00003 0.00000 0.00005 0.00004 0.29627 Y11 -2.64699 -0.00004 0.00000 0.00004 0.00004 -2.64695 Z11 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 X12 -2.44050 -0.00004 0.00000 -0.00014 -0.00013 -2.44064 Y12 1.06695 0.00002 0.00000 0.00012 0.00013 1.06708 Z12 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.305656D-07 Optimization completed. -- Stationary point found. 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YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:12:40 2018.