Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2828. 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. 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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 23-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ejv16\Year 2\Phunt Comp\EJV_Borazine_Frequency.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 -1.5696 0.00002 H 0.26902 -2.40422 0.00002 H 2.42434 -1.05989 0.0001 H 1.94761 1.4351 0.00002 H -0.29428 2.62948 -0.00005 H -2.21664 0.96913 0.00002 B -0.16136 1.44196 -0.00002 B 1.32946 -0.58125 0.00002 B -1.1681 -0.86072 0. N -1.29146 0.56461 0.00003 N 1.1347 0.83613 -0.00001 N 0.15676 -1.40073 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130055 -1.569596 0.000021 2 1 0 0.269018 -2.404219 0.000022 3 1 0 2.424344 -1.059891 0.000102 4 1 0 1.947609 1.435102 0.000021 5 1 0 -0.294282 2.629479 -0.000047 6 1 0 -2.216641 0.969127 0.000019 7 5 0 -0.161359 1.441959 -0.000015 8 5 0 1.329462 -0.581247 0.000024 9 5 0 -1.168099 -0.860719 0.000004 10 7 0 -1.291459 0.564606 0.000026 11 7 0 1.134697 0.836127 -0.000012 12 7 0 0.156760 -1.400728 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582832 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582826 5.065118 4.582835 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190240 2.540125 7 B 3.597948 3.870182 3.597932 2.108979 1.194936 8 B 3.597929 2.108973 1.194934 2.108973 3.597959 9 B 1.194933 2.108957 3.597960 3.870198 3.597921 10 N 2.293046 3.353954 4.055389 3.354001 2.293047 11 N 4.055380 3.353989 2.293049 1.009751 2.293053 12 N 2.293041 1.009750 2.293056 3.353964 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 3.870207 2.513147 0.000000 9 B 2.108975 2.513136 2.513149 0.000000 10 N 1.009752 1.430690 2.860456 1.430653 0.000000 11 N 3.353976 1.430662 1.430693 2.860447 2.441302 12 N 3.353989 2.860432 1.430657 1.430686 2.441286 11 12 11 N 0.000000 12 N 2.441287 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 -2.104657 -1.603491 0.000021 2 1 0 0.307469 -2.399605 0.000022 3 1 0 2.440999 -1.020948 0.000102 4 1 0 1.924387 1.466094 0.000021 5 1 0 -0.336335 2.624431 -0.000047 6 1 0 -2.231870 0.933520 0.000019 7 5 0 -0.184420 1.439191 -0.000015 8 5 0 1.338596 -0.559892 0.000024 9 5 0 -1.154172 -0.879307 0.000004 10 7 0 -1.300331 0.543861 0.000026 11 7 0 1.121168 0.854183 -0.000012 12 7 0 0.179162 -1.398039 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684373 5.2683762 2.6342034 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 197.7427369177 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) = -242.684584832 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.96D+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 2.76D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.93D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.36D-05. 26 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.27D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 5.05D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 209 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 1.42167 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80267 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98902 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49615 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 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 0.00047 2 2S 0.00003 0.00003 0.00004 0.00405 -0.00065 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 -0.00041 -0.00015 -0.00011 0.00031 0.00013 8 3PX 0.00001 0.00000 0.00000 0.00006 0.00049 9 3PY -0.00010 -0.00001 0.00001 0.00028 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00072 -0.00045 12 2S 0.00002 0.00004 0.00004 0.00394 -0.00120 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 -0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00052 0.00036 22 2S 0.00002 0.00004 0.00004 0.00406 -0.00071 23 3PX 0.00000 -0.00001 0.00000 0.00001 0.00007 24 3PY 0.00000 0.00001 0.00002 0.00004 0.00007 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00023 0.00002 27 2S -0.00002 -0.00002 -0.00045 0.00015 -0.00050 28 3PX 0.00002 0.00003 -0.00009 0.00017 -0.00024 29 3PY 0.00000 -0.00002 0.00004 -0.00008 0.00016 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.46253 -0.44435 32 2S -0.00002 0.00015 0.00019 0.02646 -0.02533 33 2PX -0.00006 0.00040 -0.00026 0.00016 -0.00021 34 2PY 0.00003 -0.00016 -0.00030 -0.00139 0.00086 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00022 -0.00041 -0.00055 -0.00332 0.00487 37 3PX 0.00006 -0.00029 0.00021 0.00059 -0.00083 38 3PY -0.00010 0.00004 0.00014 -0.00586 -0.00012 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00007 0.00022 0.00021 -0.00392 0.00389 41 4YY -0.00001 0.00001 0.00010 -0.00344 0.00396 42 4ZZ 0.00002 -0.00004 -0.00006 -0.00473 0.00458 43 4XY 0.00002 -0.00015 0.00016 -0.00015 -0.00042 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 0.73058 0.67016 47 2S 0.00013 0.00020 0.00006 0.04172 0.03813 48 2PX -0.00032 -0.00016 -0.00007 -0.00171 -0.00092 49 2PY -0.00031 0.00034 0.00004 0.00072 0.00037 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00061 -0.00002 -0.00654 -0.00853 52 3PX 0.00020 0.00005 -0.00006 -0.00452 0.00370 53 3PY 0.00025 -0.00023 0.00002 0.00191 -0.00165 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00018 0.00002 0.00002 -0.00602 -0.00654 56 4YY 0.00002 0.00031 0.00004 -0.00620 -0.00585 57 4ZZ -0.00004 -0.00007 -0.00001 -0.00751 -0.00694 58 4XY 0.00019 -0.00001 0.00001 -0.00010 0.00034 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 0.48802 -0.58224 62 2S 0.00015 0.00004 0.00019 0.02791 -0.03318 63 2PX 0.00038 0.00011 0.00002 0.00114 -0.00094 64 2PY -0.00015 -0.00007 0.00040 0.00089 -0.00060 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00048 0.00003 -0.00054 -0.00363 0.00653 67 3PX -0.00025 0.00000 0.00006 0.00450 -0.00004 68 3PY 0.00014 0.00011 -0.00025 0.00365 0.00090 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00025 0.00006 0.00000 -0.00377 0.00552 71 4YY 0.00001 -0.00003 0.00029 -0.00405 0.00483 72 4ZZ -0.00005 0.00000 -0.00006 -0.00500 0.00601 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 -0.05577 -0.12907 0.98258 -0.00001 0.00029 77 2S -0.00192 -0.00447 0.03450 0.00098 -0.00006 78 2PX 0.00003 0.00007 -0.00041 0.00031 -0.00018 79 2PY -0.00001 -0.00003 0.00017 -0.00014 0.00010 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00031 -0.00067 0.00436 -0.00862 0.00062 82 3PX -0.00007 -0.00012 0.00001 -0.00427 0.00153 83 3PY 0.00005 0.00004 0.00000 0.00185 -0.00098 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00045 0.00103 -0.00836 0.00020 0.00042 86 4YY 0.00045 0.00110 -0.00853 0.00042 0.00017 87 4ZZ 0.00049 0.00113 -0.00837 0.00064 -0.00019 88 4XY 0.00004 0.00002 -0.00010 0.00012 -0.00010 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 -0.22702 0.95963 0.11317 -0.00010 -0.00015 92 2S -0.00792 0.03368 0.00403 0.00094 -0.00029 93 2PX -0.00009 0.00035 0.00003 -0.00027 0.00013 94 2PY -0.00007 0.00026 0.00002 -0.00027 -0.00017 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00109 0.00427 0.00042 -0.00827 0.00245 97 3PX 0.00007 -0.00002 0.00010 0.00352 -0.00198 98 3PY 0.00008 -0.00001 0.00005 0.00344 0.00166 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00192 -0.00820 -0.00103 0.00010 -0.00049 101 4YY 0.00191 -0.00828 -0.00099 0.00031 -0.00001 102 4ZZ 0.00196 -0.00818 -0.00094 0.00065 -0.00011 103 4XY -0.00006 0.00014 0.00000 -0.00019 0.00004 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 0.96467 0.21838 0.08344 -0.00010 -0.00010 107 2S 0.03384 0.00771 0.00299 0.00093 -0.00026 108 2PX 0.00006 0.00001 0.00000 0.00000 0.00024 109 2PY -0.00044 -0.00009 -0.00002 0.00039 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00432 0.00090 0.00028 -0.00823 0.00225 112 3PX 0.00000 -0.00001 0.00003 0.00008 -0.00290 113 3PY 0.00006 -0.00008 -0.00011 -0.00494 0.00034 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00840 -0.00191 -0.00075 0.00036 -0.00025 116 4YY -0.00814 -0.00190 -0.00076 0.00002 -0.00014 117 4ZZ -0.00823 -0.00184 -0.00068 0.00065 -0.00012 118 4XY -0.00003 -0.00003 0.00002 0.00011 0.00030 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 0.00046 0.01313 0.00636 -0.01210 -0.01442 2 2S 0.00045 -0.00102 -0.00093 0.00180 -0.00450 3 3PX -0.00014 0.00143 0.00170 -0.00102 -0.00175 4 3PY -0.00004 0.00109 -0.00060 -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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3PZ 0.16728 55 4XX 0.02477 56 4YY 0.02940 57 4ZZ -0.02133 58 4XY 0.03084 59 4XZ 0.00711 60 4YZ 0.01470 61 9 B 1S 1.99177 62 2S 0.54679 63 2PX 0.62902 64 2PY 0.61675 65 2PZ 0.25164 66 3S 0.24543 67 3PX 0.08971 68 3PY 0.06854 69 3PZ 0.16726 70 4XX 0.02713 71 4YY 0.02888 72 4ZZ -0.02133 73 4XY 0.02899 74 4XZ 0.00947 75 4YZ 0.01234 76 10 N 1S 1.99164 77 2S 0.77180 78 2PX 0.81876 79 2PY 0.87542 80 2PZ 0.86381 81 3S 0.79872 82 3PX 0.34790 83 3PY 0.33752 84 3PZ 0.68627 85 4XX -0.00489 86 4YY -0.00435 87 4ZZ -0.01870 88 4XY 0.00560 89 4XZ 0.00064 90 4YZ 0.00105 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.83639 94 2PY 0.85780 95 2PZ 0.86380 96 3S 0.79865 97 3PX 0.34464 98 3PY 0.34074 99 3PZ 0.68628 100 4XX -0.00580 101 4YY -0.00559 102 4ZZ -0.01870 103 4XY 0.00774 104 4XZ 0.00077 105 4YZ 0.00092 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.88613 109 2PY 0.80806 110 2PZ 0.86379 111 3S 0.79867 112 3PX 0.33556 113 3PY 0.34985 114 3PZ 0.68628 115 4XX -0.00313 116 4YY -0.00387 117 4ZZ -0.01870 118 4XY 0.00335 119 4XZ 0.00112 120 4YZ 0.00056 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 0.455286 -0.003446 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003446 0.779562 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455298 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779579 -0.003444 6 H -0.003442 -0.000107 0.000008 -0.000107 -0.003444 0.455296 7 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 -0.037338 0.002242 -0.000062 0.002242 -0.037328 0.356179 11 N -0.000062 0.002242 -0.037320 0.356180 -0.037323 0.002241 12 N -0.037333 0.356182 -0.037317 0.002242 -0.000062 0.002241 7 8 9 10 11 12 1 H 0.002907 0.002908 0.383109 -0.037338 -0.000062 -0.037333 2 H 0.000833 -0.030041 -0.030035 0.002242 0.002242 0.356182 3 H 0.002906 0.383129 0.002907 -0.000062 -0.037320 -0.037317 4 H -0.030041 -0.030042 0.000833 0.002242 0.356180 0.002242 5 H 0.383125 0.002907 0.002907 -0.037328 -0.037323 -0.000062 6 H -0.030043 0.000833 -0.030032 0.356179 0.002241 0.002241 7 B 3.477632 -0.009046 -0.009064 0.460171 0.460195 -0.017048 8 B -0.009046 3.477685 -0.009046 -0.017054 0.460171 0.460210 9 B -0.009064 -0.009046 3.477540 0.460143 -0.017044 0.460178 10 N 0.460171 -0.017054 0.460143 6.335242 -0.026622 -0.026613 11 N 0.460195 0.460171 -0.017044 -0.026622 6.335074 -0.026635 12 N -0.017048 0.460210 0.460178 -0.026613 -0.026635 6.335098 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 0.307387 9 B 0.307606 10 N -0.471202 11 N -0.471098 12 N -0.471142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220743 8 B 0.220661 9 B 0.220885 10 N -0.220823 11 N -0.220713 12 N -0.220753 APT charges: 1 1 H -0.206423 2 H 0.188913 3 H -0.206373 4 H 0.188865 5 H -0.206379 6 H 0.188842 7 B 0.837980 8 B 0.838116 9 B 0.837781 10 N -0.820348 11 N -0.820532 12 N -0.820439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631600 8 B 0.631743 9 B 0.631358 10 N -0.631507 11 N -0.631668 12 N -0.631526 Electronic spatial extent (au): = 476.2636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2434 YY= -33.2435 ZZ= -36.8214 XY= 0.0002 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1926 ZZ= -2.3853 XY= 0.0002 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3689 YYY= -13.3531 ZZZ= 0.0000 XYY= 5.3691 XXY= 13.3524 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= 1.977427369177D+02 E-N=-9.594878276944D+02 KE= 2.403795928348D+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 10.796573 5 O -6.746792 10.795000 6 O -6.746790 10.794928 7 O -0.888511 1.825000 8 O -0.835120 1.979205 9 O -0.835116 1.979201 10 O -0.551312 1.276472 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 1.596567 16 O -0.386487 0.902872 17 O -0.361289 1.143154 18 O -0.319948 1.188442 19 O -0.319944 1.188448 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 1.039874 25 V 0.118237 1.085614 26 V 0.118245 1.085620 27 V 0.124955 1.392384 28 V 0.169024 1.092002 29 V 0.196427 1.111779 30 V 0.196434 1.111783 31 V 0.242526 0.752742 32 V 0.271823 1.069786 33 V 0.271825 1.069786 34 V 0.287044 1.027164 35 V 0.345599 1.607733 36 V 0.345644 1.608024 37 V 0.421058 1.588738 38 V 0.454976 1.253639 39 V 0.454978 1.253647 40 V 0.479114 1.517032 41 V 0.479137 1.516999 42 V 0.500850 1.391400 43 V 0.553023 2.133038 44 V 0.553038 2.133014 45 V 0.636754 3.007660 46 V 0.670100 2.913793 47 V 0.763877 2.073304 48 V 0.763971 2.073166 49 V 0.790176 2.857777 50 V 0.790184 2.857759 51 V 0.838014 2.552467 52 V 0.838017 2.552480 53 V 0.874282 1.926494 54 V 0.880272 2.876455 55 V 0.884936 2.846913 56 V 0.889107 2.602029 57 V 0.889111 2.602067 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 2.632578 63 V 1.129032 2.032557 64 V 1.209574 2.101113 65 V 1.209580 2.101116 66 V 1.247113 2.313109 67 V 1.247129 2.313131 68 V 1.308548 2.291376 69 V 1.308550 2.291378 70 V 1.310295 2.176797 71 V 1.421675 2.745383 72 V 1.421725 2.745342 73 V 1.498521 2.514559 74 V 1.662683 3.325410 75 V 1.744709 3.159442 76 V 1.744718 3.159582 77 V 1.802627 3.023686 78 V 1.802670 3.023533 79 V 1.847948 2.817957 80 V 1.847951 2.817961 81 V 1.913974 2.886402 82 V 1.932760 3.310351 83 V 1.932775 3.310367 84 V 1.989019 3.270337 85 V 2.148711 3.311190 86 V 2.148714 3.311195 87 V 2.299214 3.603816 88 V 2.325158 3.124083 89 V 2.330687 3.547963 90 V 2.330694 3.547957 91 V 2.347314 3.141236 92 V 2.347316 3.141238 93 V 2.356552 3.796376 94 V 2.376919 3.711602 95 V 2.376929 3.711594 96 V 2.441120 3.419804 97 V 2.472438 3.627342 98 V 2.496152 3.784033 99 V 2.496169 3.783989 100 V 2.598344 3.553881 101 V 2.598347 3.553883 102 V 2.711185 4.140336 103 V 2.711190 4.140367 104 V 2.735245 3.729288 105 V 2.900514 4.501312 106 V 2.900521 4.501333 107 V 2.901287 4.661248 108 V 3.113255 4.563981 109 V 3.148195 4.609142 110 V 3.148200 4.609155 111 V 3.152360 5.005695 112 V 3.442158 5.692306 113 V 3.442166 5.692287 114 V 3.565713 6.697016 115 V 3.629106 7.638166 116 V 3.629120 7.638148 117 V 4.020261 7.867474 118 V 4.166162 9.795215 119 V 4.166179 9.795184 120 V 4.312992 8.870571 Total kinetic energy from orbitals= 2.403795928348D+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 2.75619 4 H 1 py Ryd( 2p) 0.00016 2.60655 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 2.52003 9 H 2 py Ryd( 2p) 0.00053 3.08335 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00036 2.87932 14 H 3 py Ryd( 2p) 0.00007 2.48342 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 2.87897 19 H 4 py Ryd( 2p) 0.00042 2.72441 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 2.40860 24 H 5 py Ryd( 2p) 0.00041 2.95413 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 0.62900 28 H 6 px Ryd( 2p) 0.00051 3.00607 29 H 6 py Ryd( 2p) 0.00038 2.59731 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) 0.48353 0.19173 36 B 7 px Ryd( 3p) 0.00483 0.45202 37 B 7 py Val( 2p) 0.75556 0.19949 38 B 7 py Ryd( 3p) 0.00328 0.61904 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 2.04411 42 B 7 dxz Ryd( 3d) 0.00117 1.57856 43 B 7 dyz Ryd( 3d) 0.00058 1.50912 44 B 7 dx2y2 Ryd( 3d) 0.00140 2.24268 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) 0.71826 0.19843 51 B 8 px Ryd( 3p) 0.00349 0.59611 52 B 8 py Val( 2p) 0.52084 0.19278 53 B 8 py Ryd( 3p) 0.00462 0.47492 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 2.14494 57 B 8 dxz Ryd( 3d) 0.00066 1.51865 58 B 8 dyz Ryd( 3d) 0.00108 1.56902 59 B 8 dx2y2 Ryd( 3d) 0.00164 2.14183 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) 0.65684 0.19668 66 B 9 px Ryd( 3p) 0.00384 0.55845 67 B 9 py Val( 2p) 0.58224 0.19456 68 B 9 py Ryd( 3p) 0.00427 0.51266 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 2.24113 72 B 9 dxz Ryd( 3d) 0.00079 1.53432 73 B 9 dyz Ryd( 3d) 0.00095 1.55337 74 B 9 dx2y2 Ryd( 3d) 0.00187 2.04567 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59023 79 N 10 S Ryd( 4S) 0.00002 3.78994 80 N 10 px Val( 2p) 1.50338 -0.23201 81 N 10 px Ryd( 3p) 0.00216 1.26212 82 N 10 py Val( 2p) 1.58452 -0.27296 83 N 10 py Ryd( 3p) 0.00115 1.17335 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00006 0.82006 86 N 10 dxy Ryd( 3d) 0.00027 2.63787 87 N 10 dxz Ryd( 3d) 0.00007 1.94982 88 N 10 dyz Ryd( 3d) 0.00005 1.97746 89 N 10 dx2y2 Ryd( 3d) 0.00027 2.63522 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 1.59073 94 N 11 S Ryd( 4S) 0.00002 3.78948 95 N 11 px Val( 2p) 1.52862 -0.24475 96 N 11 px Ryd( 3p) 0.00185 1.23456 97 N 11 py Val( 2p) 1.55928 -0.26023 98 N 11 py Ryd( 3p) 0.00147 1.20095 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82005 101 N 11 dxy Ryd( 3d) 0.00037 2.71808 102 N 11 dxz Ryd( 3d) 0.00006 1.95843 103 N 11 dyz Ryd( 3d) 0.00005 1.96885 104 N 11 dx2y2 Ryd( 3d) 0.00016 2.55498 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59054 109 N 12 S Ryd( 4S) 0.00002 3.78966 110 N 12 px Val( 2p) 1.59986 -0.28071 111 N 12 px Ryd( 3p) 0.00096 1.15656 112 N 12 py Val( 2p) 1.48805 -0.22427 113 N 12 py Ryd( 3p) 0.00235 1.27895 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00016 2.55366 117 N 12 dxz Ryd( 3d) 0.00004 1.98267 118 N 12 dyz Ryd( 3d) 0.00007 1.94461 119 N 12 dx2y2 Ryd( 3d) 0.00038 2.71942 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 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10242 1.99943 6.09821 0.00478 8.10242 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 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 -0.6283 0.0214 -0.4787 0.0163 0.0000 0.0000 0.0228 0.0000 0.0000 0.0063 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0038 -0.0293 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 -0.1116 -0.0017 0.8711 0.0129 0.0000 0.0000 0.0031 0.0000 0.0000 0.0118 0.0119 3. (1.98670) BD ( 1) H 3 - B 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( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7287 -0.0248 -0.3048 0.0104 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0166 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 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 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.6986 0.0104 0.5322 0.0079 0.0000 0.0000 0.0117 0.0000 0.0000 0.0032 -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 -0.1004 0.0034 0.7835 -0.0267 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0228 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 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 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8102 0.0120 -0.3389 -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 -0.6429 -0.0578 -0.5180 0.0011 0.0000 0.0000 0.0447 0.0000 0.0000 0.0064 -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 0.5846 -0.0147 0.5220 0.0060 0.0000 0.0000 0.0071 0.0000 0.0000 0.0010 -0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7528 -0.0557 0.3391 -0.0157 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0275 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 0.6973 -0.0127 -0.3577 -0.0096 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0043 0.0085 9. (1.82091) BD ( 2) B 7 - N 11 ( 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 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0024 0.0000 0.0000 10. (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 0.1272 -0.0299 -0.8158 -0.0495 0.0000 0.0000 0.0168 0.0000 0.0000 0.0420 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 -0.1598 -0.0126 0.7672 -0.0097 0.0000 0.0000 0.0027 0.0000 0.0000 0.0067 0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6701 -0.0143 -0.4823 -0.0560 -0.0001 0.0000 0.0417 0.0000 0.0000 0.0174 -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 0.6584 0.0019 0.4250 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 12. (1.82091) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0541 -0.0291 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 -0.0001 0.0046 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 10 ( 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 0.0827 0.0414 -0.8215 -0.0404 0.0000 0.0000 0.0058 0.0000 0.0000 0.0448 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 -0.0388 0.0146 0.7827 -0.0062 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 14. (1.82090) BD ( 2) B 9 - N 10 ( 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 0.0018 0.0614 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 0.0041 -0.0022 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7701 -0.0279 0.2978 0.0506 0.0000 0.0000 0.0279 0.0000 0.0000 -0.0355 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 0.7443 -0.0021 -0.2453 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 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 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0276 -0.0210 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.06%)p99.99( 99.94%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0152 -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 0.9919 0.1271 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0321 -0.0134 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0951 0.0725 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.6060 0.7955 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0044 0.0344 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.15%)p99.99( 99.85%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1104 0.0461 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3859 0.9225 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 0.0051 0.1140 -0.0400 -0.8869 0.0000 0.0000 -0.1114 0.0000 0.0000 -0.4278 -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 0.9884 -0.0104 0.1270 0.0000 0.0000 -0.0130 0.0001 0.0000 0.0036 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 0.9918 0.1177 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 0.0038 -0.0217 -0.0295 0.1697 0.0000 0.0000 -0.0804 0.0000 0.0000 -0.3086 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 0.9659 0.0000 0.0000 -0.2516 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 0.0172 0.0077 -0.1343 0.0000 0.0001 0.0852 0.0000 0.0000 0.3271 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 0.0588 -0.6030 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 -0.8249 0.0156 0.3450 0.0000 0.0000 -0.3148 0.0000 0.0000 0.3105 -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 -0.0316 0.3845 -0.0755 0.9194 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 0.3940 0.9178 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 -0.0661 0.0000 0.0001 -0.2269 0.0000 0.0000 0.2239 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 0.0222 0.0070 0.0532 0.0168 0.0000 0.0000 0.7009 0.0000 0.0001 0.7107 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 -0.1249 -0.0030 0.0522 0.0000 -0.0004 0.2406 0.0001 0.0000 -0.2373 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.31%)d 0.58( 36.69%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7957 0.0001 -0.5515 0.2504 -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 0.7113 0.0244 0.5419 0.0000 0.0000 0.4262 0.0000 0.0000 0.1173 -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 0.0496 -0.6039 -0.0651 0.7927 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 -0.5978 0.8000 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 -0.1360 0.0181 -0.1037 0.0000 0.0000 0.3075 0.0000 0.0000 0.0849 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 0.2650 0.0000 0.0000 -0.9623 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 0.1077 -0.0047 0.0820 0.0000 -0.0002 -0.3259 -0.0001 0.0000 -0.0898 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 0.4931 0.3520 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 9.50( 6.80%) 0.0000 -0.0249 0.0787 -0.0182 -0.0036 -0.8872 0.0015 0.3711 0.0000 0.0000 0.1856 0.0000 0.0000 -0.1830 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.3840 0.0009 0.9181 0.0000 0.0000 -0.0687 0.0000 0.0000 -0.0696 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1928 -0.0047 -0.0316 0.0019 0.0132 0.0000 0.0000 -0.2700 0.0000 0.0000 0.2665 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.29%)p 0.01( 0.04%)d17.91( 94.68%) 86. (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 0.0031 0.7651 0.0024 0.5827 0.0000 0.0000 -0.2513 0.0000 0.0000 -0.0692 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0006 -0.6030 0.0008 0.7917 0.0000 0.0000 0.0259 0.0000 0.0000 -0.0943 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0040 0.0271 0.0031 0.0207 0.0000 0.0000 0.3657 0.0000 0.0000 0.1006 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 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( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 94. (0.00001) RY*( 9) N 11 s( 13.30%)p 0.54( 7.23%)d 5.98( 79.47%) 95. (0.00001) RY*(10) N 11 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0005 0.1220 -0.0039 -0.9539 0.0000 0.0000 0.0658 0.0000 0.0000 0.2522 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9872 0.0001 0.1263 0.0000 0.0000 -0.0946 0.0000 0.0000 0.0247 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1926 0.0006 0.0043 -0.0050 -0.0339 0.0000 0.0000 -0.0960 0.0000 0.0000 -0.3670 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 105. (0.00001) RY*(10) N 12 s( 5.31%)p 0.01( 0.04%)d17.81( 94.65%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0153 -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 0.6283 -0.0214 0.4787 -0.0163 0.0000 0.0000 -0.0228 0.0000 0.0000 -0.0063 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0038 -0.0293 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 -0.1116 -0.0017 0.8711 0.0129 0.0000 0.0000 0.0031 0.0000 0.0000 0.0118 0.0119 108. (0.00614) BD*( 1) H 3 - B 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( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7287 0.0248 0.3048 -0.0104 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0166 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 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 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.6986 0.0104 0.5322 0.0079 0.0000 0.0000 0.0117 0.0000 0.0000 0.0032 -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 0.1004 -0.0034 -0.7835 0.0267 0.0000 0.0000 0.0060 0.0000 0.0000 0.0228 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 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 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8102 0.0120 -0.3389 -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 -0.6429 -0.0578 -0.5180 0.0011 0.0000 0.0000 0.0447 0.0000 0.0000 0.0064 -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 0.5846 -0.0147 0.5220 0.0060 0.0000 0.0000 0.0071 0.0000 0.0000 0.0010 -0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7528 -0.0557 0.3391 -0.0157 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0275 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 0.6973 -0.0127 -0.3577 -0.0096 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0043 0.0085 114. (0.17641) BD*( 2) B 7 - N 11 ( 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 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0040 -0.0024 0.0000 0.0000 115. (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 0.1272 -0.0299 -0.8158 -0.0495 0.0000 0.0000 0.0168 0.0000 0.0000 0.0420 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 -0.1598 -0.0126 0.7672 -0.0097 0.0000 0.0000 0.0027 0.0000 0.0000 0.0067 0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6701 -0.0143 -0.4823 -0.0560 -0.0001 0.0000 0.0417 0.0000 0.0000 0.0174 -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 0.6584 0.0019 0.4250 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 117. (0.17641) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0541 -0.0291 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 -0.0001 0.0046 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 10 ( 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 0.0827 0.0414 -0.8215 -0.0404 0.0000 0.0000 0.0058 0.0000 0.0000 0.0448 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 -0.0388 0.0146 0.7827 -0.0062 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 119. (0.17641) BD*( 2) B 9 - N 10 ( 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 0.0018 0.0614 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 0.0041 -0.0022 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7701 -0.0279 0.2978 0.0506 0.0000 0.0000 0.0279 0.0000 0.0000 -0.0355 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 0.7443 -0.0021 -0.2453 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 0.0085 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 218.7 90.0 216.4 2.3 90.0 42.8 4.1 8. BD ( 1) B 7 - N 11 90.0 335.9 90.0 338.2 2.3 90.0 151.8 4.1 9. BD ( 2) B 7 - N 11 90.0 335.9 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 11 90.0 98.7 90.0 96.4 2.3 90.0 282.8 4.1 11. BD ( 1) B 8 - N 12 90.0 215.9 90.0 218.2 2.3 90.0 31.8 4.1 12. BD ( 2) B 8 - N 12 90.0 215.9 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 95.9 90.0 98.2 2.3 90.0 271.8 4.1 14. BD ( 2) B 9 - N 10 90.0 95.9 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 338.7 90.0 336.4 2.3 90.0 162.8 4.1 114. BD*( 2) B 7 - N 11 90.0 335.9 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 215.9 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 10 90.0 95.9 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 9 / 76. RY*( 1) N 10 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 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 62. RY*( 7) B 8 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /117. BD*( 2) B 8 - N 12 37.56 0.33 0.100 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 10 37.56 0.33 0.100 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 2) B 9 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 14. BD ( 2) B 9 - N 10 /114. BD*( 2) B 7 - N 11 37.56 0.33 0.100 14. BD ( 2) B 9 - N 10 /119. BD*( 2) B 9 - N 10 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 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 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 10 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 10 / 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 112(v),116(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 115(v),118(v),116(g),120(g) 66(v),56(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40393 120(v),113(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61480 112(v),116(v),113(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),118(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 113(v),120(v),118(g),112(g) 66(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68869 118(g),109(v),111(g),106(v) 67(v),120(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68872 115(g),111(v),109(g),108(v) 57(v),116(v) 9. BD ( 2) B 7 - N 11 1.82091 -0.27139 117(v),62(v),58(v),35(v) 114(g) 10. BD ( 1) B 8 - N 11 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68872 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27140 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 10 1.98438 -0.68872 112(g),107(v),111(g),110(v) 47(v),113(v) 14. BD ( 2) B 9 - N 10 1.82090 -0.27138 114(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68870 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 120(v),113(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 112(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99943 -14.13096 47(v),67(v),118(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),47(v),113(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13098 57(v),67(v),116(g),120(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.75608 24. RY*( 3) H 1 0.00001 2.60632 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 2.26810 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 2.87909 32. RY*( 3) H 3 0.00001 2.48331 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 2.40858 40. RY*( 3) H 5 0.00001 2.95381 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 0.80981 63. RY*( 8) B 8 0.00000 2.16674 64. RY*( 9) B 8 0.00000 1.14483 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 0.81001 73. RY*( 8) B 9 0.00000 2.16685 74. RY*( 9) B 9 0.00000 1.14464 75. RY*( 10) B 9 0.00001 1.89132 76. RY*( 1) N 10 0.00156 1.47215 77. RY*( 2) N 10 0.00095 1.19037 78. RY*( 3) N 10 0.00010 2.12640 79. RY*( 4) N 10 0.00009 1.25221 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.44069 83. RY*( 8) N 10 0.00000 1.51176 84. RY*( 9) N 10 0.00001 2.49242 85. RY*( 10) N 10 0.00001 2.22154 86. RY*( 1) N 11 0.00156 1.47219 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12709 89. RY*( 4) N 11 0.00009 1.25266 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50495 92. RY*( 7) N 11 0.00002 3.44332 93. RY*( 8) N 11 0.00000 1.51130 94. RY*( 9) N 11 0.00001 2.48792 95. RY*( 10) N 11 0.00001 2.22276 96. RY*( 1) N 12 0.00156 1.47219 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12645 99. RY*( 4) N 12 0.00009 1.25290 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50495 102. RY*( 7) N 12 0.00002 3.43879 103. RY*( 8) N 12 0.00000 1.51107 104. RY*( 9) N 12 0.00001 2.49489 105. RY*( 10) N 12 0.00001 2.22094 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 8 0.00614 0.50974 109. BD*( 1) H 4 - N 11 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50519 113. BD*( 1) B 7 - N 11 0.01539 0.50522 114. BD*( 2) B 7 - N 11 0.17641 0.06322 117(v),119(v),52(g),48(g) 115. BD*( 1) B 8 - N 11 0.01539 0.50518 116. BD*( 1) B 8 - N 12 0.01539 0.50521 117. BD*( 2) B 8 - N 12 0.17641 0.06322 114(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01539 0.50523 119. BD*( 2) B 9 - N 10 0.17641 0.06323 114(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50520 ------------------------------- 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 --- -17.7200 -11.7048 -9.5404 -0.0009 -0.0007 -0.0005 Low frequencies --- 288.9793 289.5055 404.2272 Diagonal vibrational polarizability: 7.3621992 7.3612394 14.1129734 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 -- 288.9788 289.5054 404.2269 Red. masses -- 2.9271 2.9247 1.9261 Frc consts -- 0.1440 0.1444 0.1854 IR Inten -- 0.0000 0.0000 23.5067 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.41 0.00 0.00 -0.56 0.00 0.00 0.53 2 1 0.00 0.00 -0.11 0.00 0.00 0.25 0.00 0.00 0.16 3 1 0.00 0.00 0.69 0.00 0.00 -0.08 0.00 0.00 0.53 4 1 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 0.16 5 1 0.00 0.00 -0.28 0.00 0.00 0.64 0.00 0.00 0.53 6 1 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 0.16 7 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 -0.13 0.00 0.00 -0.18 0.00 0.00 0.10 10 7 0.00 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 -0.13 11 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.13 12 7 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 524.9053 525.0448 710.4641 Red. masses -- 6.4526 6.4518 1.1571 Frc consts -- 1.0475 1.0479 0.3441 IR Inten -- 0.6289 0.6363 0.0123 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.24 0.00 -0.18 0.18 0.00 0.00 0.00 -0.13 2 1 -0.12 -0.23 0.00 0.14 -0.28 0.00 0.00 0.00 -0.52 3 1 0.22 0.16 0.00 -0.26 0.22 0.00 0.00 0.00 0.04 4 1 -0.27 -0.23 0.00 0.14 -0.12 0.00 0.00 0.00 0.79 5 1 0.18 0.23 0.00 -0.18 0.27 0.00 0.00 0.00 0.09 6 1 -0.20 -0.09 0.00 0.28 -0.19 0.00 0.00 0.00 -0.25 7 5 -0.13 0.20 0.00 0.04 0.30 0.00 0.00 0.00 -0.04 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 -0.07 0.21 0.00 0.34 -0.06 0.00 0.00 0.00 0.02 11 7 -0.30 -0.20 0.00 -0.08 0.17 0.00 0.00 0.00 -0.07 12 7 0.17 -0.20 0.00 -0.07 -0.31 0.00 0.00 0.00 0.05 7 8 9 A A A Frequencies -- 710.9597 732.7978 864.4041 Red. masses -- 1.1572 1.2623 7.4063 Frc consts -- 0.3446 0.3994 3.2605 IR Inten -- 0.0093 59.7374 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 -0.01 0.00 2 1 0.00 0.00 -0.61 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 -0.16 0.00 0.00 0.55 0.33 0.25 0.00 5 1 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.02 0.00 6 1 0.00 0.00 0.75 0.00 0.00 0.58 -0.38 0.16 0.00 7 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 -0.07 0.00 0.00 0.02 -0.37 0.16 0.00 11 7 0.00 0.00 0.01 0.00 0.00 0.02 0.32 0.25 0.00 12 7 0.00 0.00 0.06 0.00 0.00 0.02 0.05 -0.40 0.00 10 11 12 A A A Frequencies -- 927.3766 927.5811 936.8875 Red. masses -- 1.4797 1.4799 1.4549 Frc consts -- 0.7498 0.7502 0.7524 IR Inten -- 0.0214 0.0516 236.2875 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.23 0.00 0.00 0.73 0.00 0.00 0.51 2 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 3 1 0.00 0.00 0.76 0.00 0.00 -0.18 0.00 0.00 0.48 4 1 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 -0.27 5 1 0.00 0.00 -0.52 0.00 0.00 -0.58 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.28 7 5 0.00 0.00 0.11 0.00 0.00 0.12 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 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 11 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.1103 944.5156 944.9041 Red. masses -- 1.6563 1.6481 5.6002 Frc consts -- 0.8698 0.8663 2.9460 IR Inten -- 0.0036 0.0044 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 0.55 0.00 -0.17 0.02 0.00 -0.29 -0.33 0.00 2 1 -0.19 -0.10 0.00 0.25 -0.03 0.00 0.05 0.00 0.00 3 1 0.23 0.17 0.00 0.20 0.63 0.00 0.37 -0.13 0.00 4 1 -0.18 0.26 0.00 -0.11 -0.01 0.00 0.02 -0.03 0.00 5 1 -0.43 -0.14 0.00 0.55 -0.03 0.00 0.06 0.43 0.00 6 1 0.13 0.07 0.00 0.09 0.29 0.00 -0.02 0.02 0.00 7 5 -0.06 -0.09 0.00 0.10 -0.08 0.00 -0.03 0.40 0.00 8 5 0.14 -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 0.08 -0.02 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 11 7 -0.02 0.05 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 12 7 -0.02 -0.07 0.00 0.04 -0.05 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 1051.8935 1080.5967 1080.7932 Red. masses -- 1.0307 1.2599 1.2607 Frc consts -- 0.6719 0.8668 0.8677 IR Inten -- 0.0000 0.1914 0.1963 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 0.36 0.02 0.00 3 1 -0.19 -0.46 0.00 -0.03 0.06 0.00 -0.20 -0.47 0.00 4 1 -0.18 0.24 0.00 0.33 -0.45 0.00 -0.18 0.18 0.00 5 1 0.49 0.06 0.00 -0.42 -0.02 0.00 -0.29 -0.08 0.00 6 1 -0.12 -0.28 0.00 -0.06 -0.04 0.00 0.23 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 0.01 0.00 0.03 0.09 0.00 11 7 -0.01 0.02 0.00 0.04 -0.08 0.00 -0.05 0.01 0.00 12 7 0.02 0.00 0.00 0.07 0.03 0.00 0.06 -0.02 0.00 19 20 21 A A A Frequencies -- 1245.0258 1314.2499 1399.7760 Red. masses -- 4.3339 1.4689 1.9471 Frc consts -- 3.9581 1.4949 2.2478 IR Inten -- 0.0001 0.0003 11.1481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.15 0.19 0.00 -0.29 0.37 0.00 2 1 -0.38 -0.05 0.00 -0.51 -0.07 0.00 -0.34 0.03 0.00 3 1 -0.11 -0.26 0.00 -0.09 -0.23 0.00 0.00 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 0.28 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 0.06 0.14 0.00 -0.04 -0.10 0.00 -0.08 0.00 0.00 11 7 0.09 -0.12 0.00 -0.07 0.09 0.00 0.04 -0.06 0.00 12 7 -0.15 -0.02 0.00 0.11 0.01 0.00 0.03 0.07 0.00 22 23 24 A A A Frequencies -- 1400.2504 1491.9629 1492.2804 Red. masses -- 1.9494 4.2181 4.2170 Frc consts -- 2.2520 5.5320 5.5329 IR Inten -- 11.2754 493.7315 493.5685 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.08 0.00 -0.09 0.22 0.00 0.20 0.05 0.00 2 1 -0.50 -0.11 0.00 0.45 0.12 0.00 0.40 -0.02 0.00 3 1 -0.20 -0.37 0.00 0.20 -0.03 0.00 -0.06 -0.24 0.00 4 1 -0.05 -0.08 0.00 0.32 -0.47 0.00 -0.19 0.11 0.00 5 1 -0.38 -0.11 0.00 -0.17 -0.15 0.00 -0.18 0.13 0.00 6 1 -0.25 -0.49 0.00 -0.13 -0.07 0.00 0.22 0.56 0.00 7 5 0.17 -0.02 0.00 0.21 -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 -0.01 0.07 0.00 -0.07 0.08 0.00 -0.12 -0.25 0.00 11 7 -0.07 -0.05 0.00 -0.19 0.19 0.00 -0.01 -0.13 0.00 12 7 0.07 -0.04 0.00 -0.22 0.03 0.00 -0.17 -0.09 0.00 25 26 27 A A A Frequencies -- 2640.9181 2641.1185 2650.9375 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5148 4.5155 4.5584 IR Inten -- 283.5476 283.5376 0.0509 Atom AN X Y Z X Y Z X Y Z 1 1 0.65 0.50 0.00 0.05 0.04 0.00 -0.45 -0.34 0.00 2 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.31 -0.13 0.00 0.68 -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 -- 3641.2088 3642.9022 3643.2427 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4116 8.4141 8.4158 IR Inten -- 0.4993 39.7139 39.2049 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 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 11 7 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 12 7 0.01 -0.04 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55721 342.56119 685.11840 X 0.99976 0.02194 0.00000 Y -0.02194 0.99976 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 245795.6 (Joules/Mol) 58.74656 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.78 416.53 581.59 755.22 755.42 (Kelvin) 1022.20 1022.91 1054.33 1243.68 1334.29 1334.58 1347.97 1358.36 1358.95 1359.50 1513.44 1554.74 1555.02 1791.31 1890.91 2013.96 2014.65 2146.60 2147.06 3799.69 3799.98 3814.10 5238.88 5241.32 5241.81 Zero-point correction= 0.093619 (Hartree/Particle) Thermal correction to Energy= 0.098830 Thermal correction to Enthalpy= 0.099774 Thermal correction to Gibbs Free Energy= 0.065492 Sum of electronic and zero-point Energies= -242.590966 Sum of electronic and thermal Energies= -242.585755 Sum of electronic and thermal Enthalpies= -242.584811 Sum of electronic and thermal Free Energies= -242.619093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.445 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.239 14.483 7.172 Vibration 1 0.686 1.694 1.480 Vibration 2 0.686 1.693 1.477 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.751652D-30 -30.123983 -69.363034 Total V=0 0.865955D+13 12.937495 29.789684 Vib (Bot) 0.258044D-42 -42.588306 -98.063200 Vib (Bot) 1 0.662124D+00 -0.179061 -0.412303 Vib (Bot) 2 0.660730D+00 -0.179976 -0.414410 Vib (Bot) 3 0.439563D+00 -0.356979 -0.821974 Vib (Bot) 4 0.306125D+00 -0.514101 -1.183761 Vib (Bot) 5 0.306004D+00 -0.514272 -1.184156 Vib (V=0) 0.297284D+01 0.473172 1.089518 Vib (V=0) 1 0.132970D+01 0.123755 0.284956 Vib (V=0) 2 0.132859D+01 0.123392 0.284119 Vib (V=0) 3 0.116574D+01 0.066603 0.153360 Vib (V=0) 4 0.108627D+01 0.035938 0.082750 Vib (V=0) 5 0.108621D+01 0.035913 0.082692 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 -0.000071850 -0.000054238 0.000000095 2 1 -0.000006757 0.000037689 -0.000001882 3 1 0.000080749 -0.000037243 -0.000000579 4 1 -0.000034470 -0.000020320 -0.000000769 5 1 -0.000003991 0.000088273 0.000000470 6 1 0.000038615 -0.000027239 0.000000585 7 5 0.000003216 -0.000197778 0.000000032 8 5 -0.000141367 0.000080546 -0.000002179 9 5 0.000183695 0.000172375 -0.000001293 10 7 -0.000043327 0.000020846 -0.000002481 11 7 0.000020766 -0.000026731 0.000002026 12 7 -0.000025278 -0.000036180 0.000005976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197778 RMS 0.000067421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00860 0.00861 0.01375 0.02658 0.03929 Eigenvalues --- 0.03930 0.04350 0.04715 0.04721 0.05459 Eigenvalues --- 0.05463 0.08135 0.08140 0.13846 0.16561 Eigenvalues --- 0.16581 0.17006 0.17467 0.22386 0.32866 Eigenvalues --- 0.32882 0.59982 0.59995 0.71554 0.74193 Eigenvalues --- 0.99757 0.99822 1.15074 1.15123 1.15363 Angle between quadratic step and forces= 48.70 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000004 0.000011 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02522 -0.00007 0.00000 0.00015 0.00014 -4.02508 Y1 -2.96611 -0.00005 0.00000 0.00003 0.00005 -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 0.00010 0.00011 -4.54321 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58135 0.00008 0.00000 0.00031 0.00030 4.58165 Y3 -2.00290 -0.00004 0.00000 -0.00007 -0.00008 -2.00298 Z3 0.00019 0.00000 0.00000 -0.00016 -0.00013 0.00006 X4 3.68045 -0.00003 0.00000 -0.00034 -0.00033 3.68012 Y4 2.71195 -0.00002 0.00000 -0.00004 -0.00005 2.71190 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55611 0.00000 0.00000 0.00019 0.00020 -0.55591 Y5 4.96900 0.00009 0.00000 0.00010 0.00010 4.96910 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18884 0.00004 0.00000 -0.00016 -0.00015 -4.18900 Y6 1.83138 -0.00003 0.00000 -0.00022 -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 -0.00031 -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 0.00039 0.00038 -2.20701 Y9 -1.62652 0.00017 0.00000 0.00040 0.00041 -1.62612 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 -2.44050 -0.00004 0.00000 -0.00014 -0.00013 -2.44064 Y10 1.06695 0.00002 0.00000 0.00012 0.00013 1.06708 Z10 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X11 2.14427 0.00002 0.00000 -0.00011 -0.00011 2.14416 Y11 1.58005 -0.00003 0.00000 -0.00019 -0.00020 1.57986 Z11 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X12 0.29623 -0.00003 0.00000 0.00005 0.00004 0.29628 Y12 -2.64699 -0.00004 0.00000 0.00004 0.00004 -2.64695 Z12 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.310971D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EJV16|23- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Borazine Frequency and MOs||0,1|H,-2.130055,-1.569596,0.000021|H,0.269 018,-2.404219,0.000022|H,2.424344,-1.059891,0.000102|H,1.947609,1.4351 02,0.000021|H,-0.294282,2.629479,-0.000047|H,-2.216641,0.969127,0.0000 19|B,-0.161359,1.441959,-0.000015|B,1.329462,-0.581247,0.000024|B,-1.1 68099,-0.860719,0.000004|N,-1.291459,0.564606,0.000026|N,1.134697,0.83 6127,-0.000012|N,0.15676,-1.400728,-0.000044||Version=EM64W-G09RevD.01 |State=1-A|HF=-242.6845848|RMSD=6.322e-009|RMSF=6.742e-005|ZeroPoint=0 .0936186|Thermal=0.0988299|Dipole=-0.0000012,-0.0000544,0.0000484|Dipo leDeriv=-0.2816459,-0.111246,-0.0000002,-0.1112452,-0.2126971,0.000003 4,0.000003,-0.0000011,-0.1249269,0.1813504,0.0059763,-0.0000011,0.0060 529,0.127913,0.0000061,-0.0000058,0.0000293,0.2574748,-0.3262055,0.085 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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 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 16:12:30 2018.