Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4812. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\js2016\Desktop\3rdyearlab\JS2016_BORAZ_OPT_631G_DP.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- Borazine freq analysis ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13007 -1.56958 0.00002 H 0.269 -2.40422 0.00002 H 2.42434 -1.05991 0.0001 H 1.94762 1.43509 0.00002 H -0.29426 2.62948 -0.00005 H -2.21663 0.96915 0.00002 B -0.16135 1.44196 -0.00002 B -1.16811 -0.86071 0. B 1.32946 -0.58126 0.00002 N 1.1347 0.83612 -0.00001 N -1.29145 0.56462 0.00003 N 0.15675 -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 -2.130069 -1.569578 0.000021 2 1 0 0.268998 -2.404222 0.000022 3 1 0 2.424335 -1.059912 0.000102 4 1 0 1.947621 1.435085 0.000021 5 1 0 -0.294260 2.629482 -0.000047 6 1 0 -2.216632 0.969146 0.000019 7 5 0 -0.161347 1.441961 -0.000015 8 5 0 -1.168107 -0.860709 0.000004 9 5 0 1.329457 -0.581258 0.000024 10 7 0 1.134704 0.836117 -0.000012 11 7 0 -1.291454 0.564617 0.000026 12 7 0 0.156748 -1.400729 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540109 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582827 5.065119 4.582836 2.540200 0.000000 6 H 2.540199 4.190223 5.065141 4.190239 2.540124 7 B 3.597949 3.870184 3.597933 2.108979 1.194936 8 B 1.194934 2.108958 3.597961 3.870198 3.597922 9 B 3.597929 2.108974 1.194934 2.108973 3.597959 10 N 4.055381 3.353989 2.293049 1.009751 2.293054 11 N 2.293047 3.353955 4.055389 3.354001 2.293047 12 N 2.293042 1.009752 2.293056 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 2.108975 2.513136 0.000000 9 B 3.870207 2.513148 2.513149 0.000000 10 N 3.353975 1.430662 2.860447 1.430692 0.000000 11 N 1.009751 1.430690 1.430653 2.860455 2.441302 12 N 3.353989 2.860432 1.430686 1.430657 2.441286 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 -2.098990 -1.610904 0.000021 2 1 0 0.315929 -2.398506 0.000022 3 1 0 2.444585 -1.012334 0.000102 4 1 0 1.919205 1.472871 0.000021 5 1 0 -0.345588 2.623229 -0.000047 6 1 0 -2.235147 0.925644 0.000019 7 5 0 -0.189494 1.438533 -0.000015 8 5 0 -1.151064 -0.883372 0.000004 9 5 0 1.340562 -0.555167 0.000024 10 7 0 1.118148 0.858131 -0.000012 11 7 0 -1.302241 0.539272 0.000026 12 7 0 0.184091 -1.397399 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684373 5.2683760 2.6342033 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 197.7427324166 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) = -242.684584373 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 2.98D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.82D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 2.72D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.97D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.30D-05. 27 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= 4.22D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 210 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 -- 0.12495 0.16902 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28704 0.34560 0.34565 Alpha virt. eigenvalues -- 0.42106 0.45498 0.45498 0.47912 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55304 0.63675 0.67010 Alpha virt. eigenvalues -- 0.76388 0.76397 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07218 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31029 1.42167 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80267 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98902 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49615 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16616 4.16618 4.31300 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 -0.00056 0.00047 2 2S 0.00003 0.00003 0.00004 0.00406 -0.00045 3 3PX -0.00002 0.00000 -0.00001 -0.00001 -0.00004 4 3PY 0.00000 0.00000 -0.00002 -0.00003 -0.00012 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00006 0.00003 -0.00022 0.00005 7 2S -0.00042 -0.00014 -0.00011 0.00030 0.00012 8 3PX 0.00001 0.00000 0.00000 0.00004 0.00050 9 3PY -0.00010 -0.00001 0.00001 0.00027 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00070 -0.00048 12 2S 0.00002 0.00004 0.00004 0.00398 -0.00102 13 3PX 0.00001 0.00002 0.00000 -0.00001 -0.00015 14 3PY 0.00000 -0.00001 0.00000 0.00000 0.00008 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00004 0.00022 0.00004 -0.00022 0.00005 17 2S 0.00004 -0.00043 -0.00012 0.00028 0.00025 18 3PX -0.00003 0.00007 0.00000 -0.00015 0.00017 19 3PY -0.00002 0.00006 -0.00001 -0.00023 -0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00053 0.00030 22 2S 0.00002 0.00004 0.00004 0.00408 -0.00055 23 3PX 0.00000 -0.00001 0.00000 0.00001 0.00008 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 -0.00002 0.00022 -0.00023 0.00001 27 2S -0.00002 -0.00001 -0.00045 0.00017 -0.00049 28 3PX 0.00002 0.00003 -0.00009 0.00018 -0.00021 29 3PY 0.00000 -0.00002 0.00004 -0.00009 0.00019 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.47490 -0.37321 32 2S -0.00002 0.00015 0.00019 0.02717 -0.02127 33 2PX -0.00006 0.00040 -0.00026 0.00017 -0.00020 34 2PY 0.00003 -0.00015 -0.00030 -0.00142 0.00071 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00022 -0.00040 -0.00056 -0.00345 0.00411 37 3PX 0.00005 -0.00029 0.00021 0.00065 -0.00085 38 3PY -0.00010 0.00004 0.00014 -0.00587 -0.00021 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00006 0.00022 0.00021 -0.00402 0.00329 41 4YY -0.00001 0.00001 0.00010 -0.00355 0.00332 42 4ZZ 0.00002 -0.00004 -0.00006 -0.00486 0.00385 43 4XY 0.00002 -0.00015 0.00016 -0.00013 -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 0.00000 0.00001 0.51636 -0.60264 47 2S 0.00015 0.00004 0.00019 0.02953 -0.03433 48 2PX 0.00038 0.00011 0.00002 0.00118 -0.00094 49 2PY -0.00015 -0.00007 0.00040 0.00093 -0.00061 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00048 0.00004 -0.00054 -0.00395 0.00687 52 3PX -0.00025 0.00000 0.00006 0.00447 0.00031 53 3PY 0.00014 0.00011 -0.00025 0.00362 0.00113 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00025 0.00006 0.00000 -0.00404 0.00572 56 4YY 0.00000 -0.00003 0.00029 -0.00428 0.00505 57 4ZZ -0.00005 0.00000 -0.00006 -0.00529 0.00622 58 4XY -0.00013 -0.00002 -0.00006 0.00025 0.00017 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 0.00001 0.00001 0.70264 0.69505 62 2S 0.00013 0.00020 0.00006 0.04013 0.03955 63 2PX -0.00032 -0.00015 -0.00007 -0.00167 -0.00099 64 2PY -0.00031 0.00035 0.00004 0.00070 0.00039 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00039 -0.00061 -0.00003 -0.00619 -0.00873 67 3PX 0.00020 0.00005 -0.00006 -0.00467 0.00345 68 3PY 0.00025 -0.00023 0.00001 0.00197 -0.00159 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00018 0.00002 0.00002 -0.00575 -0.00675 71 4YY 0.00003 0.00031 0.00005 -0.00596 -0.00604 72 4ZZ -0.00004 -0.00006 -0.00001 -0.00722 -0.00719 73 4XY 0.00019 -0.00001 0.00001 -0.00011 0.00031 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.21655 0.96094 0.12224 -0.00009 -0.00017 77 2S -0.00755 0.03373 0.00435 0.00095 -0.00025 78 2PX -0.00009 0.00035 0.00003 -0.00027 0.00011 79 2PY -0.00007 0.00027 0.00003 -0.00026 -0.00017 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00104 0.00427 0.00046 -0.00837 0.00214 82 3PX 0.00007 -0.00002 0.00010 0.00357 -0.00172 83 3PY 0.00008 -0.00001 0.00005 0.00339 0.00173 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00183 -0.00821 -0.00111 0.00012 -0.00049 86 4YY 0.00182 -0.00829 -0.00107 0.00031 -0.00003 87 4ZZ 0.00187 -0.00819 -0.00102 0.00066 -0.00008 88 4XY -0.00006 0.00014 0.00000 -0.00019 0.00002 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 -0.05897 -0.13810 0.98117 -0.00002 0.00029 92 2S -0.00203 -0.00479 0.03445 0.00098 -0.00001 93 2PX 0.00003 0.00007 -0.00041 0.00032 -0.00015 94 2PY -0.00001 -0.00003 0.00017 -0.00014 0.00011 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00032 -0.00071 0.00435 -0.00864 0.00025 97 3PX -0.00007 -0.00012 0.00001 -0.00432 0.00125 98 3PY 0.00005 0.00004 0.00000 0.00189 -0.00108 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00048 0.00111 -0.00834 0.00018 0.00044 101 4YY 0.00048 0.00118 -0.00852 0.00041 0.00017 102 4ZZ 0.00052 0.00121 -0.00836 0.00064 -0.00016 103 4XY 0.00004 0.00002 -0.00010 0.00012 -0.00008 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 0.96688 0.20680 0.08723 -0.00010 -0.00009 107 2S 0.03392 0.00730 0.00312 0.00094 -0.00021 108 2PX 0.00006 0.00001 0.00000 -0.00001 0.00025 109 2PY -0.00044 -0.00008 -0.00003 0.00039 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00433 0.00085 0.00030 -0.00831 0.00181 112 3PX 0.00000 -0.00001 0.00003 0.00023 -0.00298 113 3PY 0.00006 -0.00008 -0.00011 -0.00495 0.00014 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00842 -0.00181 -0.00078 0.00037 -0.00022 116 4YY -0.00816 -0.00180 -0.00079 0.00002 -0.00010 117 4ZZ -0.00825 -0.00174 -0.00072 0.00066 -0.00009 118 4XY -0.00004 -0.00003 0.00002 0.00010 0.00031 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 0.00043 0.01313 0.00564 -0.01245 -0.01442 2 2S 0.00051 -0.00102 -0.00082 0.00185 -0.00450 3 3PX -0.00014 0.00143 0.00164 -0.00111 -0.00174 4 3PY -0.00003 0.00110 -0.00069 -0.00173 -0.00134 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00004 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4XX 0.02716 56 4YY 0.02887 57 4ZZ -0.02133 58 4XY 0.02898 59 4XZ 0.00950 60 4YZ 0.01230 61 9 B 1S 1.99177 62 2S 0.54677 63 2PX 0.63927 64 2PY 0.60650 65 2PZ 0.25163 66 3S 0.24550 67 3PX 0.10741 68 3PY 0.05100 69 3PZ 0.16728 70 4XX 0.02474 71 4YY 0.02940 72 4ZZ -0.02133 73 4XY 0.03087 74 4XZ 0.00708 75 4YZ 0.01473 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.83666 79 2PY 0.85752 80 2PZ 0.86380 81 3S 0.79865 82 3PX 0.34459 83 3PY 0.34078 84 3PZ 0.68628 85 4XX -0.00580 86 4YY -0.00561 87 4ZZ -0.01870 88 4XY 0.00776 89 4XZ 0.00077 90 4YZ 0.00092 91 11 N 1S 1.99164 92 2S 0.77180 93 2PX 0.81856 94 2PY 0.87563 95 2PZ 0.86381 96 3S 0.79872 97 3PX 0.34794 98 3PY 0.33748 99 3PZ 0.68627 100 4XX -0.00488 101 4YY -0.00433 102 4ZZ -0.01870 103 4XY 0.00556 104 4XZ 0.00064 105 4YZ 0.00105 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.88606 109 2PY 0.80813 110 2PZ 0.86379 111 3S 0.79867 112 3PX 0.33557 113 3PY 0.34984 114 3PZ 0.68628 115 4XX -0.00313 116 4YY -0.00388 117 4ZZ -0.01870 118 4XY 0.00337 119 4XZ 0.00112 120 4YZ 0.00057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779604 -0.003443 -0.000098 0.000008 -0.000098 -0.003442 2 H -0.003443 0.455287 -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 0.455299 -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 0.383108 -0.030035 0.002907 0.000833 0.002907 -0.030033 9 B 0.002908 -0.030041 0.383129 -0.030043 0.002907 0.000833 10 N -0.000062 0.002242 -0.037320 0.356180 -0.037323 0.002241 11 N -0.037338 0.002242 -0.000062 0.002242 -0.037328 0.356180 12 N -0.037333 0.356181 -0.037317 0.002242 -0.000062 0.002241 7 8 9 10 11 12 1 H 0.002907 0.383108 0.002908 -0.000062 -0.037338 -0.037333 2 H 0.000833 -0.030035 -0.030041 0.002242 0.002242 0.356181 3 H 0.002906 0.002907 0.383129 -0.037320 -0.000062 -0.037317 4 H -0.030041 0.000833 -0.030043 0.356180 0.002242 0.002242 5 H 0.383125 0.002907 0.002907 -0.037323 -0.037328 -0.000062 6 H -0.030043 -0.030033 0.000833 0.002241 0.356180 0.002241 7 B 3.477631 -0.009062 -0.009045 0.460193 0.460172 -0.017048 8 B -0.009062 3.477542 -0.009044 -0.017045 0.460144 0.460177 9 B -0.009045 -0.009044 3.477687 0.460172 -0.017054 0.460211 10 N 0.460193 -0.017045 0.460172 6.335073 -0.026623 -0.026636 11 N 0.460172 0.460144 -0.017054 -0.026623 6.335242 -0.026617 12 N -0.017048 0.460177 0.460211 -0.026636 -0.026617 6.335098 Mulliken charges: 1 1 H -0.086721 2 H 0.250388 3 H -0.086726 4 H 0.250384 5 H -0.086729 6 H 0.250379 7 B 0.307471 8 B 0.307601 9 B 0.307380 10 N -0.471092 11 N -0.471199 12 N -0.471137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220742 8 B 0.220880 9 B 0.220654 10 N -0.220708 11 N -0.220820 12 N -0.220749 APT charges: 1 1 H -0.206423 2 H 0.188912 3 H -0.206374 4 H 0.188863 5 H -0.206379 6 H 0.188842 7 B 0.837979 8 B 0.837767 9 B 0.838117 10 N -0.820544 11 N -0.820338 12 N -0.820423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631601 8 B 0.631344 9 B 0.631743 10 N -0.631681 11 N -0.631496 12 N -0.631511 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= 0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1926 ZZ= -2.3853 XY= 0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5099 YYY= -13.2955 ZZZ= 0.0000 XYY= 5.5100 XXY= 13.2949 XXZ= -0.0002 XZZ= -0.0002 YZZ= -0.0001 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8734 YYYY= -303.8716 ZZZZ= -36.6050 XXXY= 0.0002 XXXZ= -0.0006 YYYX= 0.0010 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2911 XXZZ= -61.7558 YYZZ= -61.7556 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 1.977427324166D+02 E-N=-9.594878208058D+02 KE= 2.403795941632D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954821 2 O -14.315464 21.954807 3 O -14.315456 21.954799 4 O -6.746799 10.796598 5 O -6.746791 10.794972 6 O -6.746790 10.794931 7 O -0.888510 1.825001 8 O -0.835120 1.979205 9 O -0.835116 1.979201 10 O -0.551311 1.276476 11 O -0.524546 1.473062 12 O -0.524542 1.473056 13 O -0.433997 1.481251 14 O -0.433995 1.481272 15 O -0.431973 1.596567 16 O -0.386487 0.902872 17 O -0.361289 1.143153 18 O -0.319948 1.188442 19 O -0.319945 1.188448 20 O -0.275908 1.475417 21 O -0.275902 1.475445 22 V 0.024219 1.052955 23 V 0.024222 1.052967 24 V 0.089527 1.039878 25 V 0.118237 1.085614 26 V 0.118245 1.085620 27 V 0.124954 1.392379 28 V 0.169022 1.091998 29 V 0.196427 1.111780 30 V 0.196434 1.111782 31 V 0.242526 0.752742 32 V 0.271824 1.069788 33 V 0.271825 1.069783 34 V 0.287041 1.027153 35 V 0.345599 1.607739 36 V 0.345645 1.608027 37 V 0.421057 1.588743 38 V 0.454976 1.253638 39 V 0.454978 1.253649 40 V 0.479115 1.517030 41 V 0.479137 1.516999 42 V 0.500851 1.391394 43 V 0.553023 2.133034 44 V 0.553038 2.133015 45 V 0.636753 3.007670 46 V 0.670100 2.913793 47 V 0.763879 2.073301 48 V 0.763972 2.073162 49 V 0.790176 2.857777 50 V 0.790184 2.857760 51 V 0.838014 2.552467 52 V 0.838017 2.552481 53 V 0.874282 1.926247 54 V 0.880271 2.876457 55 V 0.884939 2.847158 56 V 0.889106 2.602031 57 V 0.889111 2.602067 58 V 1.020898 2.261560 59 V 1.072183 2.407060 60 V 1.072202 2.407032 61 V 1.093473 2.039153 62 V 1.110809 2.632579 63 V 1.129032 2.032557 64 V 1.209573 2.101112 65 V 1.209580 2.101115 66 V 1.247113 2.313113 67 V 1.247129 2.313131 68 V 1.308548 2.291376 69 V 1.308550 2.291378 70 V 1.310292 2.176800 71 V 1.421671 2.745382 72 V 1.421725 2.745342 73 V 1.498521 2.514561 74 V 1.662683 3.325411 75 V 1.744708 3.159439 76 V 1.744718 3.159584 77 V 1.802628 3.023685 78 V 1.802670 3.023533 79 V 1.847948 2.817956 80 V 1.847951 2.817961 81 V 1.913974 2.886402 82 V 1.932760 3.310350 83 V 1.932775 3.310366 84 V 1.989022 3.270340 85 V 2.148711 3.311191 86 V 2.148714 3.311195 87 V 2.299214 3.603816 88 V 2.325158 3.124083 89 V 2.330686 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 2.376918 3.711602 95 V 2.376929 3.711594 96 V 2.441120 3.419804 97 V 2.472437 3.627342 98 V 2.496152 3.784034 99 V 2.496169 3.783989 100 V 2.598344 3.553880 101 V 2.598347 3.553883 102 V 2.711184 4.140335 103 V 2.711189 4.140366 104 V 2.735244 3.729287 105 V 2.900514 4.501313 106 V 2.900521 4.501331 107 V 2.901287 4.661249 108 V 3.113254 4.563980 109 V 3.148195 4.609142 110 V 3.148200 4.609155 111 V 3.152360 5.005697 112 V 3.442157 5.692300 113 V 3.442167 5.692293 114 V 3.565714 6.697009 115 V 3.629106 7.638164 116 V 3.629120 7.638148 117 V 4.020262 7.867458 118 V 4.166161 9.795216 119 V 4.166180 9.795182 120 V 4.312997 8.870582 Total kinetic energy from orbitals= 2.403795941632D+02 Exact polarizability: 62.448 0.001 62.447 0.000 0.000 27.642 Approx polarizability: 84.827 0.001 84.826 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine freq analysis 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) 1.07586 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73749 3 H 1 px Ryd( 2p) 0.00027 2.75427 4 H 1 py Ryd( 2p) 0.00016 2.60847 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 2.52055 9 H 2 py Ryd( 2p) 0.00053 3.08283 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 2.88073 14 H 3 py Ryd( 2p) 0.00007 2.48201 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 2.87699 19 H 4 py Ryd( 2p) 0.00042 2.72639 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) 0.00002 2.40911 24 H 5 py Ryd( 2p) 0.00041 2.95362 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 3.00753 29 H 6 py Ryd( 2p) 0.00038 2.59586 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) 0.48378 0.19173 36 B 7 px Ryd( 3p) 0.00483 0.45217 37 B 7 py Val( 2p) 0.75531 0.19948 38 B 7 py Ryd( 3p) 0.00328 0.61888 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00187 2.04490 42 B 7 dxz Ryd( 3d) 0.00116 1.57849 43 B 7 dyz Ryd( 3d) 0.00058 1.50919 44 B 7 dx2y2 Ryd( 3d) 0.00140 2.24188 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62939 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77023 49 B 8 S Ryd( 4S) 0.00018 3.14030 50 B 8 px Val( 2p) 0.65589 0.19665 51 B 8 px Ryd( 3p) 0.00385 0.55786 52 B 8 py Val( 2p) 0.58319 0.19459 53 B 8 py Ryd( 3p) 0.00426 0.51325 54 B 8 pz Val( 2p) 0.37015 0.01428 55 B 8 pz Ryd( 3p) 0.00048 0.44323 56 B 8 dxy Ryd( 3d) 0.00140 2.24194 57 B 8 dxz Ryd( 3d) 0.00079 1.53456 58 B 8 dyz Ryd( 3d) 0.00095 1.55313 59 B 8 dx2y2 Ryd( 3d) 0.00187 2.04486 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77010 64 B 9 S Ryd( 4S) 0.00018 3.14038 65 B 9 px Val( 2p) 0.71896 0.19845 66 B 9 px Ryd( 3p) 0.00349 0.59654 67 B 9 py Val( 2p) 0.52013 0.19276 68 B 9 py Ryd( 3p) 0.00462 0.47448 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00163 2.14334 72 B 9 dxz Ryd( 3d) 0.00065 1.51848 73 B 9 dyz Ryd( 3d) 0.00109 1.56920 74 B 9 dx2y2 Ryd( 3d) 0.00163 2.14343 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 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 1.59071 79 N 10 S Ryd( 4S) 0.00002 3.78950 80 N 10 px Val( 2p) 1.52901 -0.24495 81 N 10 px Ryd( 3p) 0.00184 1.23413 82 N 10 py Val( 2p) 1.55889 -0.26003 83 N 10 py Ryd( 3p) 0.00147 1.20138 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) 0.00038 2.71876 87 N 10 dxz Ryd( 3d) 0.00006 1.95856 88 N 10 dyz Ryd( 3d) 0.00005 1.96871 89 N 10 dx2y2 Ryd( 3d) 0.00016 2.55431 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59021 94 N 11 S Ryd( 4S) 0.00002 3.78996 95 N 11 px Val( 2p) 1.50309 -0.23186 96 N 11 px Ryd( 3p) 0.00217 1.26243 97 N 11 py Val( 2p) 1.58481 -0.27311 98 N 11 py Ryd( 3p) 0.00115 1.17303 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00006 0.82006 101 N 11 dxy Ryd( 3d) 0.00027 2.63654 102 N 11 dxz Ryd( 3d) 0.00007 1.94972 103 N 11 dyz Ryd( 3d) 0.00005 1.97756 104 N 11 dx2y2 Ryd( 3d) 0.00027 2.63656 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 1.59052 109 N 12 S Ryd( 4S) 0.00002 3.78967 110 N 12 px Val( 2p) 1.59975 -0.28066 111 N 12 px Ryd( 3p) 0.00096 1.15667 112 N 12 py Val( 2p) 1.48816 -0.22433 113 N 12 py Ryd( 3p) 0.00235 1.27883 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 2.55433 117 N 12 dxz Ryd( 3d) 0.00004 1.98263 118 N 12 dyz Ryd( 3d) 0.00007 1.94464 119 N 12 dx2y2 Ryd( 3d) 0.00038 2.71876 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 1.07586 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 0.74700 1.99917 2.23862 0.01521 4.25300 B 9 0.74696 1.99917 2.23866 0.01521 4.25304 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09821 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 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0152 0.0117 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 -0.6266 0.0213 -0.4809 0.0164 0.0000 0.0000 0.0228 0.0000 0.0000 0.0061 -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 0.0039 -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 -0.1147 -0.0017 0.8707 0.0129 0.0000 0.0000 0.0032 0.0000 0.0000 0.0118 0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0177 0.0073 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7298 -0.0248 -0.3022 0.0103 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0167 -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 -0.0234 -0.0180 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 0.6967 0.0104 0.5347 0.0079 0.0000 0.0000 0.0118 0.0000 0.0000 0.0031 -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 0.0025 -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 -0.1032 0.0035 0.7831 -0.0267 0.0000 0.0000 -0.0061 0.0000 0.0000 -0.0228 -0.0098 6. (1.98495) BD ( 1) H 6 - N 11 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0273 0.0113 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 0.8114 0.0121 -0.3361 -0.0050 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0086 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 -0.7540 -0.0556 0.3365 -0.0159 0.0000 0.0000 0.0357 0.0000 0.0000 -0.0277 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 0.6985 -0.0127 -0.3552 -0.0096 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 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 0.0524 -0.0321 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 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 -0.6411 -0.0578 -0.5203 0.0009 0.0000 0.0000 0.0448 0.0000 0.0000 0.0061 -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 0.5827 -0.0147 0.5240 0.0060 0.0000 0.0000 0.0071 0.0000 0.0000 0.0009 -0.0085 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 0.0856 0.0415 -0.8212 -0.0402 0.0000 0.0000 0.0061 0.0000 0.0000 0.0448 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 -0.0416 0.0147 0.7825 -0.0062 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 11. (1.82090) 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0016 0.0614 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 0.0041 -0.0022 0.0000 0.0000 12. (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 -0.7711 -0.0281 0.2951 0.0505 0.0000 0.0000 0.0277 0.0000 0.0000 -0.0357 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 0.7452 -0.0022 -0.2426 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 0.0085 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 0.1300 -0.0297 -0.8153 -0.0496 0.0000 0.0000 0.0171 0.0000 0.0000 0.0419 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 -0.1625 -0.0126 0.7666 -0.0098 0.0000 0.0000 0.0028 0.0000 0.0000 0.0067 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 -0.6684 -0.0141 -0.4847 -0.0561 -0.0001 0.0000 0.0419 0.0000 0.0000 0.0171 -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 0.6569 0.0020 0.4273 -0.0158 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -0.0085 15. (1.82091) 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0540 -0.0293 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 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 -0.0002 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 -0.0275 -0.0211 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 0.0157 -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 0.9914 0.1306 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.90( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0321 -0.0133 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 0.0948 0.0728 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 -0.6088 0.7933 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 -0.0045 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 -0.1105 0.0457 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 0.3826 0.9239 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 0.0052 0.1172 -0.0400 -0.8865 0.0000 0.0000 -0.1145 0.0000 0.0000 -0.4270 -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 -0.0811 0.9880 -0.0107 0.1305 0.0000 0.0000 -0.0129 0.0001 0.0000 0.0037 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 0.0162 0.0000 0.9913 0.1212 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 0.0039 -0.0223 -0.0295 0.1697 0.0000 0.0000 -0.0826 0.0000 0.0000 -0.3080 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 0.0075 0.0024 0.0000 0.0000 0.9641 0.0000 0.0000 -0.2584 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 0.0177 0.0076 -0.1342 0.0000 0.0001 0.0875 0.0000 0.0000 0.3265 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 0.7955 0.0000 0.0609 -0.6028 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.83%)d 1.71( 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( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0320 0.7094 0.0245 0.5444 0.0000 0.0000 0.4270 0.0000 0.0000 0.1143 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0498 -0.6067 -0.0649 0.7906 0.0000 0.0001 0.0035 0.0000 0.0000 -0.0130 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 0.0166 0.0000 -0.6006 0.7979 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0145 0.9311 0.0054 0.0236 -0.1357 0.0181 -0.1041 0.0000 0.0000 0.3081 0.0000 0.0000 0.0827 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0351 0.0110 -0.0457 -0.0145 0.0000 0.0000 0.2582 0.0000 0.0000 -0.9642 0.0001 61. (0.00021) RY*( 6) B 8 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0061 0.1074 -0.0047 0.0824 0.0000 -0.0002 -0.3265 -0.0001 0.0000 -0.0875 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7956 0.0000 0.4918 0.3538 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.98%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0372 -0.8261 0.0154 0.3421 0.0000 0.0000 -0.3126 0.0000 0.0000 0.3127 -0.0480 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0313 0.3813 -0.0756 0.9207 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0095 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 -0.0158 0.0000 0.3907 0.9191 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0275 0.1582 0.0114 -0.0655 0.0000 0.0001 -0.2254 0.0000 0.0000 0.2256 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 -0.0001 0.0000 0.0221 0.0070 0.0533 0.0168 0.0000 0.0000 0.7059 0.0000 0.0001 0.7057 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1350 0.9214 0.0071 -0.1251 -0.0030 0.0518 0.0000 -0.0004 0.2390 0.0001 0.0000 -0.2390 0.0135 72. (0.00012) RY*( 7) B 9 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 -0.5524 0.2484 -0.0001 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.24( 0.23%)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 0.7630 0.0024 0.5854 0.0000 0.0000 -0.2518 0.0000 0.0000 -0.0674 -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 -0.6058 0.0008 0.7896 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0945 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 0.0270 0.0031 0.0208 0.0000 0.0000 0.3664 0.0000 0.0000 0.0980 -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 5.97( 79.47%) 85. (0.00001) RY*(10) N 10 s( 5.23%)p 0.01( 0.03%)d18.11( 94.74%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.50( 6.80%) 0.0000 -0.0249 0.0787 -0.0182 -0.0036 -0.8885 0.0015 0.3679 0.0000 0.0000 0.1843 0.0000 0.0000 -0.1844 -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 0.0000 0.0000 0.0004 0.3807 0.0009 0.9195 0.0000 0.0000 -0.0692 0.0000 0.0000 -0.0692 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 0.1928 -0.0047 -0.0317 0.0019 0.0131 0.0000 0.0000 -0.2681 0.0000 0.0000 0.2684 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.29%)p 0.01( 0.04%)d17.91( 94.68%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0183 0.0005 0.1254 -0.0039 -0.9535 0.0000 0.0000 0.0675 0.0000 0.0000 0.2518 -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 0.9867 0.0001 0.1298 0.0000 0.0000 -0.0945 0.0000 0.0000 0.0254 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 0.0007 0.0044 -0.0050 -0.0339 0.0000 0.0000 -0.0986 0.0000 0.0000 -0.3663 -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( 79.54%) 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 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0152 -0.0117 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 0.6266 -0.0213 0.4809 -0.0164 0.0000 0.0000 -0.0228 0.0000 0.0000 -0.0061 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 0.0039 -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 -0.1147 -0.0017 0.8707 0.0129 0.0000 0.0000 0.0032 0.0000 0.0000 0.0118 0.0119 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0177 -0.0073 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7298 0.0248 0.3022 -0.0103 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0167 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 -0.0234 -0.0180 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 0.6967 0.0104 0.5347 0.0079 0.0000 0.0000 0.0118 0.0000 0.0000 0.0031 -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 -0.0025 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 0.1032 -0.0035 -0.7831 0.0267 0.0000 0.0000 0.0061 0.0000 0.0000 0.0228 0.0098 111. (0.01234) BD*( 1) H 6 - N 11 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0273 0.0113 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 0.8114 0.0121 -0.3361 -0.0050 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0086 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 -0.7540 -0.0556 0.3365 -0.0159 0.0000 0.0000 0.0357 0.0000 0.0000 -0.0277 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 0.6985 -0.0127 -0.3552 -0.0096 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 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 0.0524 -0.0321 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 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 -0.6411 -0.0578 -0.5203 0.0009 0.0000 0.0000 0.0448 0.0000 0.0000 0.0061 -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 0.5827 -0.0147 0.5240 0.0060 0.0000 0.0000 0.0071 0.0000 0.0000 0.0009 -0.0085 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 0.0856 0.0415 -0.8212 -0.0402 0.0000 0.0000 0.0061 0.0000 0.0000 0.0448 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 -0.0416 0.0147 0.7825 -0.0062 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 116. (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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0016 0.0614 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 0.0041 -0.0022 0.0000 0.0000 117. (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 -0.7711 -0.0281 0.2951 0.0505 0.0000 0.0000 0.0277 0.0000 0.0000 -0.0357 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 0.7452 -0.0022 -0.2426 0.0158 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0057 0.0085 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 0.1300 -0.0297 -0.8153 -0.0496 0.0000 0.0000 0.0171 0.0000 0.0000 0.0419 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 -0.1625 -0.0126 0.7666 -0.0098 0.0000 0.0000 0.0028 0.0000 0.0000 0.0067 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 -0.6684 -0.0141 -0.4847 -0.0561 -0.0001 0.0000 0.0419 0.0000 0.0000 0.0171 -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 0.6569 0.0020 0.4273 -0.0158 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0540 -0.0293 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 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 90.0 336.1 90.0 338.4 2.3 90.0 152.0 4.1 8. BD ( 2) B 7 - N 10 90.0 336.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 218.9 90.0 216.6 2.3 90.0 43.0 4.1 10. BD ( 1) B 8 - N 11 90.0 96.1 90.0 98.4 2.3 90.0 272.0 4.1 11. BD ( 2) B 8 - N 11 90.0 96.1 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 338.9 90.0 336.6 2.3 90.0 163.0 4.1 13. BD ( 1) B 9 - N 10 90.0 98.9 90.0 96.6 2.3 90.0 283.0 4.1 14. BD ( 1) B 9 - N 12 90.0 216.1 90.0 218.4 2.3 90.0 32.0 4.1 15. BD ( 2) B 9 - N 12 90.0 216.1 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 336.1 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 11 90.0 96.1 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 216.1 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 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /119. BD*( 1) B 9 - 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 /117. 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 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 12 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 / 66. RY*( 1) B 9 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 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /119. BD*( 1) B 9 - 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 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /117. BD*( 1) B 8 - 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 /108. BD*( 1) H 3 - B 9 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 11 1.89 1.18 0.042 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 /119. BD*( 1) B 9 - N 12 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 / 68. RY*( 3) B 9 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 72. RY*( 7) B 9 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 /120. BD*( 2) B 9 - N 12 37.56 0.33 0.100 9. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 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 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 11 1.65 1.18 0.039 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 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 2) B 8 - N 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 11. BD ( 2) B 8 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 11 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 11 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 11. BD ( 2) B 8 - N 11 /116. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 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 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 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 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 11 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 11 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 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /119. 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 /109. BD*( 1) H 4 - 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 /117. 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 /114. 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 /117. BD*( 1) B 8 - 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 0.104 116. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. 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 8 1.98670 -0.40393 114(v),119(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 115(v),118(v),119(g),117(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40393 117(v),112(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61480 114(v),119(v),112(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 118(v),115(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98495 -0.61480 112(v),117(v),115(g),114(g) 56(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68872 118(g),111(v),109(g),108(v) 67(v),119(v) 8. BD ( 2) B 7 - N 10 1.82091 -0.27139 120(v),72(v),68(v),35(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68869 115(g),109(v),111(g),106(v) 57(v),117(v) 10. BD ( 1) B 8 - N 11 1.98438 -0.68872 114(g),107(v),111(g),110(v) 47(v),112(v) 11. BD ( 2) B 8 - N 11 1.82090 -0.27138 113(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68870 119(g),111(v),107(g),108(v) 67(v),118(v) 13. BD ( 1) B 9 - N 10 1.98438 -0.68869 112(g),107(v),109(g),110(v) 47(v),114(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68872 117(g),109(v),107(g),106(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82091 -0.27140 116(v),62(v),58(v),27(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 118(v),115(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 114(v),119(v),111(v),107(v) 18. CR ( 1) B 9 1.99917 -6.65247 117(v),112(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 67(v),47(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),57(v),115(g),114(g) 21. CR ( 1) N 12 1.99943 -14.13098 67(v),57(v),119(g),117(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.75416 24. RY*( 3) H 1 0.00001 2.60824 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69914 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01236 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.88049 32. RY*( 3) H 3 0.00001 2.48190 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69913 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 3.01237 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.40909 40. RY*( 3) H 5 0.00001 2.95331 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69916 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 2.78024 52. RY*( 7) B 7 0.00012 0.81005 53. RY*( 8) B 7 0.00000 1.14456 54. RY*( 9) B 7 0.00000 2.16891 55. RY*( 10) B 7 0.00001 1.88908 56. RY*( 1) B 8 0.00332 0.91837 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57569 59. RY*( 4) B 8 0.00072 0.92318 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.77990 62. RY*( 7) B 8 0.00012 0.81003 63. RY*( 8) B 8 0.00000 2.16686 64. RY*( 9) B 8 0.00000 1.14462 65. RY*( 10) B 8 0.00001 1.89132 66. RY*( 1) B 9 0.00332 0.91844 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57572 69. RY*( 4) B 9 0.00072 0.92278 70. RY*( 5) B 9 0.00042 2.00894 71. RY*( 6) B 9 0.00021 2.78041 72. RY*( 7) B 9 0.00012 0.80984 73. RY*( 8) B 9 0.00000 2.16675 74. RY*( 9) B 9 0.00000 1.14479 75. RY*( 10) B 9 0.00001 1.89109 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 1.25263 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 3.44337 83. RY*( 8) N 10 0.00000 1.51133 84. RY*( 9) N 10 0.00001 2.48785 85. RY*( 10) N 10 0.00001 2.22278 86. RY*( 1) N 11 0.00156 1.47215 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12636 89. RY*( 4) N 11 0.00009 1.25220 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44071 93. RY*( 8) N 11 0.00000 1.51177 94. RY*( 9) N 11 0.00001 2.49246 95. RY*( 10) N 11 0.00001 2.22152 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 2.12644 99. RY*( 4) N 12 0.00009 1.25288 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 3.43881 103. RY*( 8) N 12 0.00000 1.51109 104. RY*( 9) N 12 0.00001 2.49487 105. RY*( 10) N 12 0.00001 2.22094 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 10 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 11 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 120(v),116(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50519 115. BD*( 1) B 8 - N 11 0.01539 0.50523 116. BD*( 2) B 8 - N 11 0.17641 0.06323 113(v),120(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50520 118. BD*( 1) B 9 - N 10 0.01539 0.50518 119. BD*( 1) B 9 - N 12 0.01539 0.50521 120. BD*( 2) B 9 - N 12 0.17641 0.06322 113(v),116(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 --- -17.8308 -12.6833 -9.1489 -0.0008 -0.0006 0.0012 Low frequencies --- 289.0049 289.4700 404.2277 Diagonal vibrational polarizability: 7.3622467 7.3613050 14.1117968 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 -- 289.0043 289.4698 404.2274 Red. masses -- 2.9270 2.9248 1.9261 Frc consts -- 0.1440 0.1444 0.1854 IR Inten -- 0.0000 0.0000 23.5006 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.39 0.00 0.00 -0.57 0.00 0.00 0.53 2 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.16 3 1 0.00 0.00 0.69 0.00 0.00 -0.05 0.00 0.00 0.53 4 1 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.16 5 1 0.00 0.00 -0.30 0.00 0.00 0.63 0.00 0.00 0.53 6 1 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 0.16 7 5 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.10 8 5 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 0.10 10 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.02 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 -- 524.8742 525.0193 710.4968 Red. masses -- 6.4528 6.4518 1.1571 Frc consts -- 1.0474 1.0478 0.3442 IR Inten -- 0.6285 0.6365 0.0082 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 -0.57 3 1 -0.22 -0.16 0.00 -0.26 0.22 0.00 0.00 0.00 0.03 4 1 0.27 0.23 0.00 0.14 -0.12 0.00 0.00 0.00 0.78 5 1 -0.18 -0.23 0.00 -0.18 0.27 0.00 0.00 0.00 0.10 6 1 0.20 0.09 0.00 0.27 -0.19 0.00 0.00 0.00 -0.19 7 5 0.13 -0.19 0.00 0.04 0.30 0.00 0.00 0.00 -0.04 8 5 -0.29 -0.21 0.00 0.05 -0.12 0.00 0.00 0.00 0.05 9 5 -0.09 0.17 0.00 -0.32 0.08 0.00 0.00 0.00 -0.01 10 7 0.30 0.21 0.00 -0.08 0.16 0.00 0.00 0.00 -0.07 11 7 0.08 -0.21 0.00 0.34 -0.06 0.00 0.00 0.00 0.02 12 7 -0.17 0.19 0.00 -0.06 -0.31 0.00 0.00 0.00 0.05 7 8 9 A A A Frequencies -- 710.9757 732.8140 864.4020 Red. masses -- 1.1572 1.2623 7.4063 Frc consts -- 0.3446 0.3994 3.2605 IR Inten -- 0.0131 59.7326 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 -0.57 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 -0.22 0.00 0.00 0.55 -0.33 -0.25 0.00 5 1 0.00 0.00 0.09 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 0.77 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 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.32 -0.25 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.37 -0.15 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.05 0.40 0.00 10 11 12 A A A Frequencies -- 927.3816 927.5702 936.8867 Red. masses -- 1.4797 1.4799 1.4549 Frc consts -- 0.7498 0.7502 0.7524 IR Inten -- 0.0162 0.0506 236.3009 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 0.74 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 -0.20 0.00 0.00 0.48 4 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.27 5 1 0.00 0.00 -0.54 0.00 0.00 -0.56 0.00 0.00 0.49 6 1 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.28 7 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 8 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 9 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.01 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 -- 944.0777 944.5162 944.9050 Red. masses -- 1.6546 1.6486 5.6172 Frc consts -- 0.8689 0.8665 2.9549 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 -0.32 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 0.38 -0.12 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 -0.15 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 -0.10 0.00 0.10 -0.08 0.00 -0.03 0.39 0.00 8 5 -0.06 0.09 0.00 -0.11 -0.06 0.00 -0.32 -0.26 0.00 9 5 0.14 -0.02 0.00 -0.01 0.12 0.00 0.34 -0.14 0.00 10 7 -0.02 0.05 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 11 7 0.08 -0.02 0.00 -0.01 0.05 0.00 0.00 0.00 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 -- 1051.9036 1080.5867 1080.8051 Red. masses -- 1.0307 1.2599 1.2608 Frc consts -- 0.6719 0.8668 0.8677 IR Inten -- 0.0000 0.1910 0.1958 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.39 0.00 -0.31 0.37 0.00 0.09 -0.20 0.00 2 1 0.30 0.04 0.00 0.49 0.09 0.00 0.36 0.02 0.00 3 1 -0.19 -0.46 0.00 -0.03 0.07 0.00 -0.20 -0.47 0.00 4 1 -0.18 0.24 0.00 0.33 -0.46 0.00 -0.18 0.18 0.00 5 1 0.49 0.06 0.00 -0.42 -0.02 0.00 -0.30 -0.08 0.00 6 1 -0.11 -0.28 0.00 -0.06 -0.05 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 -0.03 0.00 0.00 -0.03 -0.04 0.00 9 5 0.00 0.01 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.00 10 7 -0.01 0.02 0.00 0.04 -0.08 0.00 -0.05 0.01 0.00 11 7 -0.01 -0.02 0.00 -0.04 0.00 0.00 0.03 0.09 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 -- 1245.0066 1314.2514 1399.7379 Red. masses -- 4.3341 1.4689 1.9469 Frc consts -- 3.9582 1.4949 2.2475 IR Inten -- 0.0001 0.0003 11.1605 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 0.36 0.00 2 1 -0.38 -0.05 0.00 -0.51 -0.07 0.00 -0.35 0.03 0.00 3 1 -0.11 -0.26 0.00 -0.09 -0.23 0.00 -0.01 0.22 0.00 4 1 0.23 -0.30 0.00 0.31 -0.41 0.00 -0.37 0.48 0.00 5 1 0.28 0.04 0.00 0.24 0.03 0.00 -0.27 0.05 0.00 6 1 0.15 0.36 0.00 0.20 0.47 0.00 0.03 0.28 0.00 7 5 -0.29 -0.04 0.00 0.01 0.00 0.00 0.11 0.08 0.00 8 5 0.18 -0.23 0.00 -0.01 0.01 0.00 0.12 -0.16 0.00 9 5 0.11 0.27 0.00 -0.01 -0.01 0.00 -0.10 -0.06 0.00 10 7 0.09 -0.12 0.00 -0.07 0.09 0.00 0.04 -0.06 0.00 11 7 0.06 0.14 0.00 -0.04 -0.10 0.00 -0.08 0.00 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 -- 1400.2518 1491.9495 1492.2827 Red. masses -- 1.9495 4.2175 4.2163 Frc consts -- 2.2521 5.5312 5.5320 IR Inten -- 11.2865 493.7154 493.5608 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.09 0.00 -0.10 0.22 0.00 0.20 0.06 0.00 2 1 -0.49 -0.12 0.00 0.44 0.12 0.00 0.42 -0.01 0.00 3 1 -0.20 -0.37 0.00 0.20 -0.03 0.00 -0.05 -0.24 0.00 4 1 -0.04 -0.09 0.00 0.33 -0.48 0.00 -0.18 0.09 0.00 5 1 -0.37 -0.11 0.00 -0.16 -0.16 0.00 -0.18 0.12 0.00 6 1 -0.25 -0.49 0.00 -0.13 -0.09 0.00 0.21 0.56 0.00 7 5 0.17 -0.02 0.00 0.21 -0.09 0.00 0.16 0.15 0.00 8 5 -0.07 -0.03 0.00 0.19 -0.17 0.00 0.08 0.16 0.00 9 5 0.04 0.18 0.00 0.13 -0.12 0.00 0.13 0.22 0.00 10 7 -0.07 -0.05 0.00 -0.19 0.20 0.00 -0.02 -0.12 0.00 11 7 -0.01 0.07 0.00 -0.06 0.09 0.00 -0.12 -0.25 0.00 12 7 0.07 -0.04 0.00 -0.22 0.04 0.00 -0.18 -0.09 0.00 25 26 27 A A A Frequencies -- 2640.9298 2641.1191 2650.9436 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5148 4.5155 4.5584 IR Inten -- 283.5579 283.5384 0.0452 Atom AN X Y Z X Y Z X Y Z 1 1 0.65 0.50 0.00 0.06 0.05 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 0.09 -0.66 0.00 -0.08 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 -0.06 -0.05 0.00 0.00 -0.01 0.00 0.04 0.03 0.00 9 5 -0.03 0.01 0.00 -0.07 0.03 0.00 -0.05 0.02 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 -- 3641.1988 3642.8977 3643.2187 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4116 8.4141 8.4157 IR Inten -- 0.4537 39.7119 39.2496 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 0.33 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.39 -0.30 0.00 0.01 0.01 0.00 0.69 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 -0.23 0.00 -0.65 0.27 0.00 0.33 -0.14 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 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 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 342.56120 685.11842 X 0.99982 0.01896 0.00000 Y -0.01896 0.99982 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 245794.9 (Joules/Mol) 58.74640 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.81 416.48 581.59 755.18 755.38 (Kelvin) 1022.25 1022.93 1054.35 1243.68 1334.29 1334.56 1347.97 1358.32 1358.95 1359.51 1513.45 1554.72 1555.04 1791.28 1890.91 2013.91 2014.65 2146.58 2147.06 3799.70 3799.98 3814.11 5238.87 5241.31 5241.77 Zero-point correction= 0.093618 (Hartree/Particle) Thermal correction to Energy= 0.098830 Thermal correction to Enthalpy= 0.099774 Thermal correction to Gibbs Free Energy= 0.065491 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 0.751884D-30 -30.123849 -69.362727 Total V=0 0.865981D+13 12.937509 29.789714 Vib (Bot) 0.258123D-42 -42.588173 -98.062892 Vib (Bot) 1 0.662056D+00 -0.179105 -0.412405 Vib (Bot) 2 0.660824D+00 -0.179914 -0.414268 Vib (Bot) 3 0.439562D+00 -0.356980 -0.821976 Vib (Bot) 4 0.306152D+00 -0.514063 -1.183673 Vib (Bot) 5 0.306026D+00 -0.514241 -1.184084 Vib (V=0) 0.297293D+01 0.473185 1.089549 Vib (V=0) 1 0.132965D+01 0.123737 0.284915 Vib (V=0) 2 0.132867D+01 0.123416 0.284176 Vib (V=0) 3 0.116574D+01 0.066603 0.153359 Vib (V=0) 4 0.108628D+01 0.035943 0.082763 Vib (V=0) 5 0.108622D+01 0.035917 0.082702 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 -0.000071908 -0.000054233 0.000000096 2 1 -0.000007079 0.000038672 -0.000001882 3 1 0.000080612 -0.000037004 -0.000000579 4 1 -0.000034188 -0.000019778 -0.000000769 5 1 -0.000004100 0.000088310 0.000000470 6 1 0.000037999 -0.000026252 0.000000585 7 5 0.000004127 -0.000197762 0.000000031 8 5 0.000188051 0.000169541 -0.000001293 9 5 -0.000139747 0.000078720 -0.000002180 10 7 0.000014104 -0.000025315 0.000002026 11 7 -0.000043203 0.000022845 -0.000002481 12 7 -0.000024668 -0.000037743 0.000005975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197762 RMS 0.000067353 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 0.04351 0.04715 0.04721 0.05459 Eigenvalues --- 0.05463 0.08135 0.08139 0.13846 0.16562 Eigenvalues --- 0.16580 0.17005 0.17467 0.22386 0.32864 Eigenvalues --- 0.32882 0.59980 0.59995 0.71554 0.74191 Eigenvalues --- 0.99753 0.99822 1.15070 1.15121 1.15362 Angle between quadratic step and forces= 49.43 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000003 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 -4.02525 -0.00007 0.00000 0.00016 0.00015 -4.02510 Y1 -2.96607 -0.00005 0.00000 0.00004 0.00005 -2.96602 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50833 -0.00001 0.00000 -0.00021 -0.00022 0.50811 Y2 -4.54332 0.00004 0.00000 0.00009 0.00010 -4.54323 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58133 0.00008 0.00000 0.00031 0.00031 4.58164 Y3 -2.00294 -0.00004 0.00000 -0.00007 -0.00007 -2.00302 Z3 0.00019 0.00000 0.00000 -0.00016 -0.00013 0.00006 X4 3.68047 -0.00003 0.00000 -0.00035 -0.00035 3.68012 Y4 2.71192 -0.00002 0.00000 -0.00005 -0.00005 2.71186 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55607 0.00000 0.00000 0.00020 0.00021 -0.55586 Y5 4.96900 0.00009 0.00000 0.00011 0.00011 4.96911 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18883 0.00004 0.00000 -0.00016 -0.00016 -4.18898 Y6 1.83142 -0.00003 0.00000 -0.00021 -0.00020 1.83122 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30490 0.00000 0.00000 -0.00007 -0.00007 -0.30497 Y7 2.72491 -0.00020 0.00000 -0.00031 -0.00030 2.72461 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 -2.20740 0.00019 0.00000 0.00040 0.00040 -2.20700 Y8 -1.62650 0.00017 0.00000 0.00040 0.00041 -1.62610 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X9 2.51231 -0.00014 0.00000 -0.00006 -0.00007 2.51224 Y9 -1.09842 0.00008 0.00000 0.00000 0.00000 -1.09842 Z9 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X10 2.14428 0.00001 0.00000 -0.00013 -0.00013 2.14415 Y10 1.58003 -0.00003 0.00000 -0.00020 -0.00020 1.57983 Z10 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X11 -2.44049 -0.00004 0.00000 -0.00014 -0.00014 -2.44063 Y11 1.06697 0.00002 0.00000 0.00013 0.00014 1.06711 Z11 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X12 0.29621 -0.00002 0.00000 0.00006 0.00005 0.29626 Y12 -2.64699 -0.00004 0.00000 0.00003 0.00003 -2.64697 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 0.000167 0.001200 YES Predicted change in Energy=-1.320293D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 15:16:37 2018.