Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7636. 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 09-May-2018 ****************************************** %chk=H:\3rdYearLab\Inorganic Comp\AS_BORAZINE_OPT_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- borazine optimisation 6-31g --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.08112 -1.44862 0.0001 H -0.14798 -2.64178 0.00019 B -1.21399 0.79457 0.00031 H -2.21389 1.44901 0.00163 B 1.29511 0.65406 0.0001 H 2.3618 1.19282 0.00019 N 1.17911 -0.77174 0.00011 H 2.02397 -1.32471 0.00048 N -1.2579 -0.63524 -0.00055 H -2.15916 -1.09053 0.00092 N 0.07877 1.40699 -0.00055 H 0.13535 2.41513 0.00092 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 5 0 -0.081119 -1.448619 0.000097 2 1 0 -0.147975 -2.641777 0.000193 3 5 0 -1.213988 0.794567 0.000314 4 1 0 -2.213895 1.449011 0.001630 5 5 0 1.295111 0.654056 0.000096 6 1 0 2.361800 1.192823 0.000194 7 7 0 1.179113 -0.771740 0.000108 8 1 0 2.023966 -1.324713 0.000483 9 7 0 -1.257900 -0.635243 -0.000545 10 1 0 -2.159157 -1.090534 0.000918 11 7 0 0.078771 1.406988 -0.000546 12 1 0 0.135349 2.415132 0.000924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195030 0.000000 3 B 2.513021 3.597894 0.000000 4 H 3.597915 4.582857 1.195037 0.000000 5 B 2.513016 3.597918 2.513030 3.597927 0.000000 6 H 3.597926 4.582917 3.597898 4.582861 1.195029 7 N 1.430507 2.293077 2.860114 4.055150 1.430507 8 H 2.108728 2.540076 3.869844 5.064880 2.108733 9 N 1.430522 2.293058 1.430484 2.293043 2.860097 10 H 2.108665 2.539923 2.108779 2.540135 3.869827 11 N 2.860080 4.055109 1.430485 2.293052 1.430521 12 H 3.869810 5.064840 2.108777 2.540145 2.108658 6 7 8 9 10 6 H 0.000000 7 N 2.293089 0.000000 8 H 2.540102 1.009731 0.000000 9 N 4.055127 2.440833 3.353508 0.000000 10 H 5.064857 3.353457 4.189673 1.009731 0.000000 11 N 2.293052 2.440821 3.353502 2.440778 3.353497 12 H 2.539906 3.353446 4.189668 3.353496 4.189803 11 12 11 N 0.000000 12 H 1.009731 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 5 0 0.086179 1.448327 0.000097 2 1 0 0.157202 2.641244 0.000193 3 5 0 1.211205 -0.798803 0.000314 4 1 0 2.208820 -1.456736 0.001630 5 5 0 -1.297388 -0.649528 0.000096 6 1 0 -2.365952 -1.184566 0.000194 7 7 0 -1.176410 0.775854 0.000108 8 1 0 -2.019326 1.331775 0.000483 9 7 0 1.260111 0.630845 -0.000545 10 1 0 2.162953 1.082985 0.000918 11 7 0 -0.083685 -1.406704 -0.000546 12 1 0 -0.143785 -2.414645 0.000924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2696474 5.2695557 2.6348012 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 197.7633243258 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684595749 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.44D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.04D+00 4.85D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.00D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.88D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 3.58D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 5.17D-14 3.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 205 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74677 -6.74676 Alpha occ. eigenvalues -- -6.74675 -0.88859 -0.83515 -0.83515 -0.55135 Alpha occ. eigenvalues -- -0.52459 -0.52457 -0.43398 -0.43397 -0.43202 Alpha occ. eigenvalues -- -0.38646 -0.36135 -0.31997 -0.31995 -0.27592 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08954 0.11825 0.11826 Alpha virt. eigenvalues -- 0.12502 0.16900 0.19642 0.19643 0.24249 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28703 0.34573 0.34576 Alpha virt. eigenvalues -- 0.42107 0.45501 0.45501 0.47908 0.47912 Alpha virt. eigenvalues -- 0.50092 0.55309 0.55310 0.63695 0.67032 Alpha virt. eigenvalues -- 0.76388 0.76394 0.79021 0.79022 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87416 0.88026 0.88500 0.88907 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07232 1.07234 1.09349 Alpha virt. eigenvalues -- 1.11066 1.12908 1.20957 1.20958 1.24717 Alpha virt. eigenvalues -- 1.24719 1.30865 1.30867 1.31035 1.42178 Alpha virt. eigenvalues -- 1.42181 1.49855 1.66294 1.74490 1.74492 Alpha virt. eigenvalues -- 1.80269 1.80270 1.84798 1.84798 1.91407 Alpha virt. eigenvalues -- 1.93287 1.93289 1.98906 2.14887 2.14888 Alpha virt. eigenvalues -- 2.29928 2.32511 2.33077 2.33082 2.34726 Alpha virt. eigenvalues -- 2.34728 2.35656 2.37705 2.37705 2.44111 Alpha virt. eigenvalues -- 2.47268 2.49633 2.49635 2.59838 2.59841 Alpha virt. eigenvalues -- 2.71134 2.71139 2.73533 2.90059 2.90066 Alpha virt. eigenvalues -- 2.90152 3.11316 3.14815 3.14819 3.15234 Alpha virt. eigenvalues -- 3.44237 3.44245 3.56558 3.62933 3.62933 Alpha virt. eigenvalues -- 4.02051 4.16624 4.16624 4.31356 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74677 -6.74676 1 1 B 1S 0.00001 0.00000 0.00001 0.41183 0.88365 2 2S 0.00016 0.00004 0.00019 0.02356 0.05036 3 2PX -0.00036 -0.00009 0.00030 -0.00002 -0.00014 4 2PY -0.00020 -0.00004 -0.00027 -0.00125 -0.00169 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00049 0.00004 -0.00053 -0.00297 -0.00987 7 3PX 0.00027 0.00006 -0.00023 0.00015 -0.00033 8 3PY 0.00010 -0.00007 0.00012 -0.00521 0.00070 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00022 0.00002 0.00022 -0.00349 -0.00758 11 4YY 0.00004 0.00000 0.00008 -0.00307 -0.00812 12 4ZZ -0.00005 0.00000 -0.00006 -0.00422 -0.00912 13 4XY 0.00016 0.00004 -0.00016 0.00025 -0.00021 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00001 0.00000 0.00001 -0.00047 -0.00071 17 2S 0.00003 0.00003 0.00004 0.00358 0.00104 18 3PX 0.00001 0.00000 -0.00001 -0.00004 0.00003 19 3PY 0.00002 0.00000 0.00002 0.00003 -0.00014 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00001 0.00001 0.19063 0.11670 22 2S -0.00001 0.00016 0.00019 0.01097 0.00669 23 2PX 0.00004 -0.00038 -0.00004 -0.00071 -0.00039 24 2PY 0.00002 -0.00019 0.00040 0.00051 0.00014 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00019 -0.00044 -0.00054 -0.00031 -0.00065 27 3PX -0.00010 0.00022 -0.00003 -0.00483 -0.00225 28 3PY 0.00003 0.00019 -0.00026 0.00356 0.00043 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00004 0.00023 0.00000 -0.00102 -0.00117 31 4YY -0.00002 0.00001 0.00030 -0.00152 -0.00060 32 4ZZ 0.00002 -0.00005 -0.00006 -0.00193 -0.00119 33 4XY -0.00003 0.00014 0.00003 -0.00031 -0.00028 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00001 0.00001 -0.00030 -0.00015 37 2S 0.00002 0.00004 0.00004 0.00368 0.00138 38 3PX 0.00000 0.00002 0.00001 0.00005 0.00006 39 3PY 0.00000 0.00000 -0.00001 -0.00007 0.00006 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00001 0.00000 0.88309 -0.43718 42 2S 0.00014 0.00020 0.00005 0.05040 -0.02485 43 2PX -0.00001 0.00037 0.00006 0.00183 -0.00044 44 2PY 0.00044 -0.00013 0.00002 0.00090 -0.00029 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00041 -0.00059 0.00000 -0.00864 0.00601 47 3PX 0.00005 -0.00021 0.00005 0.00317 0.00392 48 3PY -0.00031 0.00013 0.00003 0.00142 0.00139 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00006 0.00019 0.00002 -0.00761 0.00421 51 4YY 0.00028 0.00012 0.00003 -0.00750 0.00407 52 4ZZ -0.00004 -0.00006 0.00000 -0.00909 0.00454 53 4XY 0.00005 -0.00017 -0.00001 0.00003 0.00051 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00001 0.00001 0.00000 -0.00081 0.00026 57 2S 0.00003 0.00004 0.00003 0.00338 0.00162 58 3PX -0.00001 -0.00002 0.00000 0.00005 -0.00014 59 3PY -0.00001 0.00000 0.00000 0.00004 -0.00002 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.97620 0.16869 0.06177 -0.00017 -0.00005 62 2S 0.03425 0.00597 0.00222 0.00079 0.00031 63 2PX -0.00037 -0.00005 -0.00001 0.00026 0.00025 64 2PY 0.00025 0.00004 0.00001 -0.00028 0.00014 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00437 0.00068 0.00019 -0.00696 -0.00270 67 3PX 0.00004 -0.00006 -0.00010 -0.00321 -0.00305 68 3PY -0.00003 0.00007 0.00005 0.00339 -0.00157 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00832 -0.00146 -0.00059 -0.00010 0.00028 71 4YY -0.00842 -0.00150 -0.00055 0.00024 -0.00019 72 4ZZ -0.00832 -0.00142 -0.00050 0.00059 0.00022 73 4XY -0.00014 0.00000 0.00001 0.00017 0.00020 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00022 0.00005 0.00003 -0.00018 -0.00007 77 2S -0.00042 -0.00013 -0.00009 0.00040 0.00012 78 3PX -0.00008 0.00000 0.00001 0.00015 0.00037 79 3PY 0.00006 0.00000 -0.00001 -0.00032 0.00038 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.04601 -0.09510 0.98695 0.00007 -0.00024 82 2S -0.00157 -0.00328 0.03465 0.00091 0.00020 83 2PX -0.00003 -0.00005 0.00040 -0.00025 -0.00026 84 2PY -0.00001 -0.00002 0.00020 -0.00008 0.00003 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00027 -0.00052 0.00439 -0.00797 -0.00190 87 3PX 0.00009 0.00010 -0.00001 0.00369 0.00276 88 3PY 0.00002 0.00007 -0.00001 0.00129 -0.00056 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00034 0.00077 -0.00840 0.00036 -0.00015 91 4YY 0.00040 0.00078 -0.00856 0.00040 -0.00024 92 4ZZ 0.00041 0.00084 -0.00841 0.00055 0.00026 93 4XY 0.00000 -0.00004 0.00012 -0.00012 -0.00025 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 -0.00001 0.00022 -0.00021 -0.00005 97 2S -0.00003 -0.00003 -0.00045 0.00000 0.00044 98 3PX -0.00001 -0.00003 0.00009 -0.00013 -0.00037 99 3PY -0.00001 -0.00001 0.00004 0.00003 0.00015 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.17364 0.97352 0.08572 -0.00009 0.00022 102 2S -0.00605 0.03417 0.00306 0.00083 0.00045 103 2PX 0.00001 -0.00003 0.00000 -0.00011 0.00011 104 2PY 0.00009 -0.00044 -0.00003 0.00034 0.00001 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00085 0.00433 0.00030 -0.00728 -0.00382 107 3PX 0.00001 0.00001 -0.00002 0.00131 -0.00131 108 3PY -0.00011 0.00002 -0.00011 -0.00442 -0.00086 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00150 -0.00849 -0.00077 0.00032 0.00035 111 4YY 0.00142 -0.00824 -0.00078 0.00002 0.00041 112 4ZZ 0.00150 -0.00829 -0.00070 0.00058 0.00017 113 4XY 0.00002 0.00002 -0.00002 -0.00019 0.00014 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00003 0.00022 0.00003 -0.00019 -0.00010 117 2S 0.00002 -0.00044 -0.00010 0.00027 -0.00031 118 3PX 0.00001 0.00000 0.00000 -0.00026 0.00021 119 3PY 0.00003 -0.00010 0.00001 0.00025 -0.00014 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74675 -0.88859 -0.83515 -0.83515 -0.55135 1 1 B 1S -0.18765 -0.06919 -0.03875 -0.03728 -0.03775 2 2S -0.01064 0.09787 0.05822 0.05600 0.06499 3 2PX -0.00008 -0.00395 -0.09461 0.09474 -0.00668 4 2PY 0.00008 -0.06618 -0.02502 -0.03512 -0.11170 5 2PZ 0.00000 -0.00002 0.00001 -0.00002 -0.00006 6 3S 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2S 0.00291 -0.00096 0.00001 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 119 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 116 117 118 119 120 116 12 H 1S 0.21647 117 2S 0.07940 0.07787 118 3PX 0.00000 0.00000 0.00056 119 3PY 0.00000 0.00000 0.00000 0.00105 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54677 3 2PX 0.59997 4 2PY 0.64589 5 2PZ 0.25169 6 3S 0.24550 7 3PX 0.03960 8 3PY 0.11883 9 3PZ 0.16729 10 4XX 0.02928 11 4YY 0.02273 12 4ZZ -0.02133 13 4XY 0.03302 14 4XZ 0.01628 15 4YZ 0.00554 16 2 H 1S 0.52872 17 2S 0.55191 18 3PX 0.00044 19 3PY 0.00511 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54678 23 2PX 0.63205 24 2PY 0.61385 25 2PZ 0.25171 26 3S 0.24543 27 3PX 0.09490 28 3PY 0.06346 29 3PZ 0.16722 30 4XX 0.02654 31 4YY 0.02913 32 4ZZ -0.02133 33 4XY 0.02937 34 4XZ 0.00878 35 4YZ 0.01304 36 4 H 1S 0.52872 37 2S 0.55192 38 3PX 0.00370 39 3PY 0.00185 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54678 43 2PX 0.63679 44 2PY 0.60908 45 2PZ 0.25169 46 3S 0.24547 47 3PX 0.10313 48 3PY 0.05530 49 3PZ 0.16725 50 4XX 0.02541 51 4YY 0.02935 52 4ZZ -0.02133 53 4XY 0.03026 54 4XZ 0.00767 55 4YZ 0.01415 56 6 H 1S 0.52872 57 2S 0.55192 58 3PX 0.00418 59 3PY 0.00137 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77182 63 2PX 0.83126 64 2PY 0.86304 65 2PZ 0.86379 66 3S 0.79853 67 3PX 0.34556 68 3PY 0.33969 69 3PZ 0.68623 70 4XX -0.00564 71 4YY -0.00533 72 4ZZ -0.01870 73 4XY 0.00732 74 4XZ 0.00073 75 4YZ 0.00096 76 8 H 1S 0.52088 77 2S 0.20148 78 3PX 0.01177 79 3PY 0.00851 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77182 83 2PX 0.82298 84 2PY 0.87132 85 2PZ 0.86381 86 3S 0.79854 87 3PX 0.34705 88 3PY 0.33815 89 3PZ 0.68621 90 4XX -0.00520 91 4YY -0.00473 92 4ZZ -0.01870 93 4XY 0.00628 94 4XZ 0.00067 95 4YZ 0.00102 96 10 H 1S 0.52088 97 2S 0.20149 98 3PX 0.01262 99 3PY 0.00766 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77183 103 2PX 0.88722 104 2PY 0.80709 105 2PZ 0.86380 106 3S 0.79850 107 3PX 0.33522 108 3PY 0.35000 109 3PZ 0.68622 110 4XX -0.00299 111 4YY -0.00376 112 4ZZ -0.01870 113 4XY 0.00310 114 4XZ 0.00113 115 4YZ 0.00056 116 12 H 1S 0.52088 117 2S 0.20148 118 3PX 0.00603 119 3PY 0.01425 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477820 0.383131 -0.009056 0.002908 -0.009044 0.002906 2 H 0.383131 0.779532 0.002907 -0.000098 0.002907 -0.000098 3 B -0.009056 0.002907 3.477684 0.383129 -0.009053 0.002908 4 H 0.002908 -0.000098 0.383129 0.779554 0.002909 -0.000098 5 B -0.009044 0.002907 -0.009053 0.002909 3.477786 0.383122 6 H 0.002906 -0.000098 0.002908 -0.000098 0.383122 0.779543 7 N 0.460262 -0.037309 -0.017041 -0.000062 0.460237 -0.037306 8 H -0.030048 -0.003449 0.000834 0.000008 -0.030049 -0.003448 9 N 0.460238 -0.037315 0.460210 -0.037321 -0.017065 -0.000062 10 H -0.030062 -0.003447 -0.030043 -0.003447 0.000835 0.000008 11 N -0.017062 -0.000062 0.460266 -0.037314 0.460244 -0.037312 12 H 0.000835 0.000008 -0.030046 -0.003449 -0.030058 -0.003448 7 8 9 10 11 12 1 B 0.460262 -0.030048 0.460238 -0.030062 -0.017062 0.000835 2 H -0.037309 -0.003449 -0.037315 -0.003447 -0.000062 0.000008 3 B -0.017041 0.000834 0.460210 -0.030043 0.460266 -0.030046 4 H -0.000062 0.000008 -0.037321 -0.003447 -0.037314 -0.003449 5 B 0.460237 -0.030049 -0.017065 0.000835 0.460244 -0.030058 6 H -0.037306 -0.003448 -0.000062 0.000008 -0.037312 -0.003448 7 N 6.334789 0.356196 -0.026671 0.002244 -0.026679 0.002244 8 H 0.356196 0.455317 0.002246 -0.000108 0.002245 -0.000108 9 N -0.026671 0.002246 6.334830 0.356182 -0.026634 0.002245 10 H 0.002244 -0.000108 0.356182 0.455350 0.002244 -0.000108 11 N -0.026679 0.002245 -0.026634 0.002244 6.334739 0.356186 12 H 0.002244 -0.000108 0.002245 -0.000108 0.356186 0.455333 Mulliken charges: 1 1 B 0.307172 2 H -0.086704 3 B 0.307302 4 H -0.086719 5 B 0.307229 6 H -0.086714 7 N -0.470906 8 H 0.250366 9 N -0.470881 10 H 0.250352 11 N -0.470862 12 H 0.250365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220469 3 B 0.220583 5 B 0.220514 7 N -0.220540 9 N -0.220529 11 N -0.220497 APT charges: 1 1 B 0.837950 2 H -0.206358 3 B 0.838061 4 H -0.206411 5 B 0.837892 6 H -0.206374 7 N -0.820172 8 H 0.188824 9 N -0.820524 10 H 0.188786 11 N -0.820532 12 H 0.188858 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631592 3 B 0.631650 5 B 0.631518 7 N -0.631348 9 N -0.631739 11 N -0.631673 Electronic spatial extent (au): = 476.1804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0048 Tot= 0.0048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2443 YY= -33.2441 ZZ= -36.8203 XY= 0.0004 XZ= 0.0024 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1921 ZZ= -2.3840 XY= 0.0004 XZ= 0.0024 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5498 YYY= -14.1594 ZZZ= 0.0010 XYY= -2.5527 XXY= 14.1607 XXZ= 0.0066 XZZ= 0.0002 YZZ= -0.0003 YYZ= 0.0125 XYZ= 0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8470 YYYY= -303.8421 ZZZZ= -36.6030 XXXY= -0.0005 XXXZ= 0.0066 YYYX= 0.0030 YYYZ= -0.0247 ZZZX= -0.0007 ZZZY= 0.0004 XXYY= -101.2797 XXZZ= -61.7453 YYZZ= -61.7457 XXYZ= 0.0223 YYXZ= -0.0033 ZZXY= -0.0001 N-N= 1.977633243258D+02 E-N=-9.595304625476D+02 KE= 2.403815845715D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315444 21.954808 2 O -14.315439 21.954796 3 O -14.315427 21.954791 4 O -6.746767 10.796200 5 O -6.746759 10.795100 6 O -6.746748 10.795165 7 O -0.888587 1.825050 8 O -0.835153 1.979314 9 O -0.835146 1.979304 10 O -0.551349 1.276433 11 O -0.524586 1.473373 12 O -0.524574 1.473346 13 O -0.433976 1.481339 14 O -0.433974 1.481383 15 O -0.432020 1.596737 16 O -0.386464 0.902867 17 O -0.361348 1.143134 18 O -0.319965 1.188341 19 O -0.319953 1.188377 20 O -0.275924 1.475463 21 O -0.275917 1.475472 22 V 0.024235 1.052994 23 V 0.024243 1.053002 24 V 0.089536 1.039695 25 V 0.118247 1.085492 26 V 0.118258 1.085489 27 V 0.125019 1.392307 28 V 0.168998 1.091886 29 V 0.196416 1.111710 30 V 0.196426 1.111719 31 V 0.242488 0.752657 32 V 0.271806 1.069660 33 V 0.271810 1.069658 34 V 0.287029 1.026946 35 V 0.345732 1.607346 36 V 0.345757 1.607557 37 V 0.421067 1.588847 38 V 0.455008 1.253750 39 V 0.455010 1.253704 40 V 0.479079 1.517023 41 V 0.479119 1.516965 42 V 0.500919 1.391411 43 V 0.553085 2.133277 44 V 0.553105 2.133230 45 V 0.636945 3.008354 46 V 0.670322 2.914175 47 V 0.763882 2.072965 48 V 0.763941 2.072713 49 V 0.790205 2.857721 50 V 0.790218 2.857688 51 V 0.837989 2.553183 52 V 0.837996 2.553360 53 V 0.874159 1.921904 54 V 0.880265 2.876180 55 V 0.885000 2.851835 56 V 0.889066 2.602049 57 V 0.889075 2.602084 58 V 1.020871 2.261295 59 V 1.072321 2.407288 60 V 1.072344 2.407367 61 V 1.093489 2.039250 62 V 1.110659 2.632084 63 V 1.129082 2.033195 64 V 1.209575 2.101166 65 V 1.209577 2.101167 66 V 1.247165 2.312888 67 V 1.247193 2.312980 68 V 1.308654 2.290910 69 V 1.308671 2.291616 70 V 1.310349 2.177657 71 V 1.421781 2.745367 72 V 1.421809 2.745418 73 V 1.498554 2.514641 74 V 1.662938 3.325906 75 V 1.744902 3.159594 76 V 1.744915 3.159544 77 V 1.802689 3.024256 78 V 1.802701 3.024034 79 V 1.847984 2.817967 80 V 1.847985 2.818010 81 V 1.914066 2.886514 82 V 1.932871 3.310666 83 V 1.932894 3.310662 84 V 1.989056 3.270068 85 V 2.148869 3.311434 86 V 2.148877 3.311440 87 V 2.299279 3.604280 88 V 2.325109 3.124377 89 V 2.330766 3.548088 90 V 2.330824 3.547990 91 V 2.347260 3.141217 92 V 2.347278 3.141368 93 V 2.356559 3.796418 94 V 2.377046 3.711573 95 V 2.377051 3.711581 96 V 2.441114 3.419619 97 V 2.472675 3.627645 98 V 2.496334 3.784107 99 V 2.496353 3.784113 100 V 2.598381 3.553955 101 V 2.598409 3.553988 102 V 2.711335 4.140865 103 V 2.711389 4.140877 104 V 2.735331 3.729430 105 V 2.900593 4.502891 106 V 2.900658 4.502534 107 V 2.901525 4.661030 108 V 3.113159 4.564128 109 V 3.148154 4.609084 110 V 3.148187 4.609152 111 V 3.152341 5.006016 112 V 3.442367 5.692086 113 V 3.442451 5.692448 114 V 3.565576 6.697048 115 V 3.629332 7.638060 116 V 3.629334 7.638103 117 V 4.020506 7.868325 118 V 4.166238 9.795725 119 V 4.166242 9.795691 120 V 4.313557 8.870329 Total kinetic energy from orbitals= 2.403815845715D+02 Exact polarizability: 62.441 0.000 62.439 0.004 -0.002 27.640 Approx polarizability: 84.817 0.001 84.816 0.001 -0.001 40.291 ******************************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 optimisation 6-31g 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 B 1 S Cor( 1S) 1.99917 -6.65177 2 B 1 S Val( 2S) 0.62936 0.07009 3 B 1 S Ryd( 3S) 0.00092 0.77043 4 B 1 S Ryd( 4S) 0.00018 3.13986 5 B 1 px Val( 2p) 0.48000 0.19166 6 B 1 px Ryd( 3p) 0.00485 0.44983 7 B 1 py Val( 2p) 0.75916 0.19962 8 B 1 py Ryd( 3p) 0.00326 0.62111 9 B 1 pz Val( 2p) 0.37022 0.01429 10 B 1 pz Ryd( 3p) 0.00048 0.44317 11 B 1 dxy Ryd( 3d) 0.00190 2.03305 12 B 1 dxz Ryd( 3d) 0.00117 1.57953 13 B 1 dyz Ryd( 3d) 0.00057 1.50832 14 B 1 dx2y2 Ryd( 3d) 0.00137 2.25410 15 B 1 dz2 Ryd( 3d) 0.00050 1.90440 16 H 2 S Val( 1S) 1.07583 0.00996 17 H 2 S Ryd( 2S) 0.00025 0.73748 18 H 2 px Ryd( 2p) 0.00001 2.40144 19 H 2 py Ryd( 2p) 0.00042 2.96116 20 H 2 pz Ryd( 2p) 0.00001 2.22595 21 B 3 S Cor( 1S) 1.99917 -6.65176 22 B 3 S Val( 2S) 0.62935 0.07013 23 B 3 S Ryd( 3S) 0.00092 0.77045 24 B 3 S Ryd( 4S) 0.00018 3.13985 25 B 3 px Val( 2p) 0.67494 0.19723 26 B 3 px Ryd( 3p) 0.00374 0.56950 27 B 3 py Val( 2p) 0.56424 0.19408 28 B 3 py Ryd( 3p) 0.00437 0.50157 29 B 3 pz Val( 2p) 0.37020 0.01431 30 B 3 pz Ryd( 3p) 0.00048 0.44323 31 B 3 dxy Ryd( 3d) 0.00145 2.22204 32 B 3 dxz Ryd( 3d) 0.00075 1.52982 33 B 3 dyz Ryd( 3d) 0.00099 1.55806 34 B 3 dx2y2 Ryd( 3d) 0.00182 2.06515 35 B 3 dz2 Ryd( 3d) 0.00050 1.90445 36 H 4 S Val( 1S) 1.07583 0.00996 37 H 4 S Ryd( 2S) 0.00025 0.73752 38 H 4 px Ryd( 2p) 0.00029 2.79229 39 H 4 py Ryd( 2p) 0.00013 2.57031 40 H 4 pz Ryd( 2p) 0.00001 2.22596 41 B 5 S Cor( 1S) 1.99917 -6.65178 42 B 5 S Val( 2S) 0.62936 0.07010 43 B 5 S Ryd( 3S) 0.00092 0.77050 44 B 5 S Ryd( 4S) 0.00018 3.13981 45 B 5 px Val( 2p) 0.70379 0.19804 46 B 5 px Ryd( 3p) 0.00357 0.58717 47 B 5 py Val( 2p) 0.53536 0.19324 48 B 5 py Ryd( 3p) 0.00454 0.48382 49 B 5 pz Val( 2p) 0.37020 0.01429 50 B 5 pz Ryd( 3p) 0.00048 0.44323 51 B 5 dxy Ryd( 3d) 0.00156 2.17565 52 B 5 dxz Ryd( 3d) 0.00069 1.52244 53 B 5 dyz Ryd( 3d) 0.00105 1.56541 54 B 5 dx2y2 Ryd( 3d) 0.00171 2.11148 55 B 5 dz2 Ryd( 3d) 0.00050 1.90443 56 H 6 S Val( 1S) 1.07583 0.00995 57 H 6 S Ryd( 2S) 0.00025 0.73748 58 H 6 px Ryd( 2p) 0.00034 2.85015 59 H 6 py Ryd( 2p) 0.00009 2.51243 60 H 6 pz Ryd( 2p) 0.00001 2.22595 61 N 7 S Cor( 1S) 1.99943 -14.13057 62 N 7 S Val( 2S) 1.38319 -0.58955 63 N 7 S Ryd( 3S) 0.00034 1.59075 64 N 7 S Ryd( 4S) 0.00002 3.78967 65 N 7 px Val( 2p) 1.52122 -0.24102 66 N 7 px Ryd( 3p) 0.00194 1.24272 67 N 7 py Val( 2p) 1.56673 -0.26401 68 N 7 py Ryd( 3p) 0.00138 1.19296 69 N 7 pz Val( 2p) 1.62700 -0.22313 70 N 7 pz Ryd( 3p) 0.00005 0.82006 71 N 7 dxy Ryd( 3d) 0.00035 2.70232 72 N 7 dxz Ryd( 3d) 0.00006 1.95595 73 N 7 dyz Ryd( 3d) 0.00005 1.97150 74 N 7 dx2y2 Ryd( 3d) 0.00018 2.57120 75 N 7 dz2 Ryd( 3d) 0.00040 2.36155 76 H 8 S Val( 1S) 0.56575 0.16528 77 H 8 S Ryd( 2S) 0.00101 0.62903 78 H 8 px Ryd( 2p) 0.00048 2.91641 79 H 8 py Ryd( 2p) 0.00041 2.68722 80 H 8 pz Ryd( 2p) 0.00039 2.26812 81 N 9 S Cor( 1S) 1.99943 -14.13055 82 N 9 S Val( 2S) 1.38319 -0.58954 83 N 9 S Ryd( 3S) 0.00034 1.59063 84 N 9 S Ryd( 4S) 0.00002 3.78978 85 N 9 px Val( 2p) 1.50934 -0.23500 86 N 9 px Ryd( 3p) 0.00209 1.25570 87 N 9 py Val( 2p) 1.57858 -0.26999 88 N 9 py Ryd( 3p) 0.00123 1.18003 89 N 9 pz Val( 2p) 1.62700 -0.22312 90 N 9 pz Ryd( 3p) 0.00005 0.82008 91 N 9 dxy Ryd( 3d) 0.00030 2.66363 92 N 9 dxz Ryd( 3d) 0.00006 1.95189 93 N 9 dyz Ryd( 3d) 0.00005 1.97559 94 N 9 dx2y2 Ryd( 3d) 0.00023 2.60991 95 N 9 dz2 Ryd( 3d) 0.00040 2.36157 96 H 10 S Val( 1S) 0.56577 0.16528 97 H 10 S Ryd( 2S) 0.00101 0.62905 98 H 10 px Ryd( 2p) 0.00050 2.97615 99 H 10 py Ryd( 2p) 0.00039 2.62750 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13056 102 N 11 S Val( 2S) 1.38319 -0.58955 103 N 11 S Ryd( 3S) 0.00034 1.59074 104 N 11 S Ryd( 4S) 0.00002 3.78972 105 N 11 px Val( 2p) 1.60135 -0.28149 106 N 11 px Ryd( 3p) 0.00094 1.15511 107 N 11 py Val( 2p) 1.48659 -0.22352 108 N 11 py Ryd( 3p) 0.00237 1.28065 109 N 11 pz Val( 2p) 1.62700 -0.22313 110 N 11 pz Ryd( 3p) 0.00005 0.82009 111 N 11 dxy Ryd( 3d) 0.00015 2.54442 112 N 11 dxz Ryd( 3d) 0.00004 1.98334 113 N 11 dyz Ryd( 3d) 0.00007 1.94413 114 N 11 dx2y2 Ryd( 3d) 0.00039 2.72912 115 N 11 dz2 Ryd( 3d) 0.00040 2.36156 116 H 12 S Val( 1S) 0.56576 0.16528 117 H 12 S Ryd( 2S) 0.00101 0.62905 118 H 12 px Ryd( 2p) 0.00035 2.51286 119 H 12 py Ryd( 2p) 0.00053 3.09078 120 H 12 pz Ryd( 2p) 0.00039 2.26812 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74689 1.99917 2.23874 0.01521 4.25311 H 2 -0.07652 0.00000 1.07583 0.00069 1.07652 B 3 0.74690 1.99917 2.23873 0.01521 4.25310 H 4 -0.07652 0.00000 1.07583 0.00069 1.07652 B 5 0.74692 1.99917 2.23871 0.01521 4.25308 H 6 -0.07652 0.00000 1.07583 0.00069 1.07652 N 7 -1.10235 1.99943 6.09814 0.00478 8.10235 H 8 0.43196 0.00000 0.56575 0.00229 0.56804 N 9 -1.10233 1.99943 6.09812 0.00478 8.10233 H 10 0.43195 0.00000 0.56577 0.00229 0.56805 N 11 -1.10234 1.99943 6.09813 0.00478 8.10234 H 12 0.43196 0.00000 0.56576 0.00229 0.56804 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8360% of 42) Natural Rydberg Basis 0.06890 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69801 1.30199 6 12 0 3 3 3 0.03 2(2) 1.90 40.69801 1.30199 6 12 0 3 3 3 0.03 3(1) 1.80 41.27956 0.72044 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28377 ( 97.613% of 30) ================== ============================ Total Lewis 41.27956 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67718 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72044 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0469 -0.0016 0.7884 -0.0269 0.0002 0.0000 0.0028 0.0000 0.0000 -0.0234 -0.0098 ( 54.03%) 0.7350* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0011 -0.0191 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7280 -0.0566 -0.3895 0.0118 -0.0001 0.0000 0.0393 0.0000 0.0000 0.0223 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6713 -0.0133 0.4043 0.0087 -0.0001 0.0000 0.0063 0.0000 0.0000 0.0035 -0.0085 3. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6766 0.0576 -0.4731 0.0050 -0.0008 0.0000 -0.0435 -0.0001 0.0000 0.0124 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6186 0.0143 0.4810 0.0070 -0.0003 0.0000 -0.0069 0.0000 0.0000 0.0019 -0.0085 4. (1.82089) BD ( 2) B 1 - N 9 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0004 0.0000 0.0000 0.0004 0.0001 -0.0006 0.0000 0.9976 -0.0315 -0.0001 0.0453 -0.0414 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0004 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0043 -0.0016 0.0000 0.0001 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6594 -0.0225 -0.4349 0.0148 0.0008 0.0000 -0.0217 0.0000 0.0000 0.0093 -0.0098 ( 54.03%) 0.7350* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0160 0.0106 0.0000 6. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0266 -0.0386 -0.8252 -0.0431 0.0006 0.0000 0.0003 0.0000 0.0001 0.0452 0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0145 -0.0142 0.7835 -0.0072 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0072 0.0085 7. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7481 -0.0244 -0.3494 -0.0524 -0.0007 0.0000 0.0325 0.0001 0.0000 0.0314 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7259 -0.0011 0.2952 -0.0159 0.0001 0.0000 0.0051 0.0000 0.0000 0.0050 -0.0085 8. (1.82088) BD ( 2) B 3 - N 11 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0003 0.0000 0.0000 -0.0010 0.0000 0.0006 -0.0001 0.9976 -0.0315 0.0000 -0.0585 -0.0186 0.0001 -0.0001 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 1.0000 -0.0003 0.0000 0.0008 0.0046 0.0000 0.0001 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.7063 0.0241 -0.3536 0.0121 0.0001 0.0000 0.0189 0.0000 0.0000 0.0141 -0.0098 ( 54.03%) 0.7350* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0172 0.0086 0.0000 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0714 0.0332 -0.8226 -0.0474 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0439 0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1073 0.0132 0.7762 -0.0088 0.0001 0.0000 -0.0018 0.0000 0.0000 0.0070 0.0085 11. (1.82087) BD ( 2) B 5 - N 7 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 0.9976 -0.0314 0.0000 0.0132 0.0600 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 0.0036 -0.0030 0.0000 0.0000 12. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7014 -0.0181 0.4357 0.0550 0.0005 0.0000 0.0390 0.0000 0.0000 -0.0229 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6858 0.0008 -0.3792 0.0159 0.0001 0.0000 0.0062 0.0000 0.0000 -0.0037 0.0085 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.7332 0.0109 -0.4836 -0.0072 -0.0003 0.0000 0.0112 0.0000 0.0000 -0.0048 0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0247 0.0163 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.7854 0.0117 0.3932 0.0058 0.0009 0.0000 0.0097 0.0001 0.0000 0.0073 -0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0264 -0.0132 -0.0001 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.0522 0.0008 0.8768 0.0130 -0.0009 0.0000 -0.0014 0.0000 0.0001 0.0121 0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0018 -0.0295 0.0001 16. (1.99917) CR ( 1) B 1 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 3 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 5 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 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 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 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 -0.0024 -0.0531 -0.0402 -0.8925 -0.0001 -0.0002 0.0524 0.0008 -0.0001 -0.4391 -0.0479 23. (0.00272) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 -0.0817 0.9948 0.0049 -0.0592 -0.0001 -0.0006 -0.0135 0.0012 0.0000 -0.0017 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0011 0.0000 0.0009 -0.0476 0.0163 -0.0005 0.9964 -0.0686 0.0003 -0.0003 25. (0.00072) RY*( 4) B 1 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0054 -0.0017 0.0101 -0.0297 0.1711 0.0000 0.0006 0.0380 0.0000 -0.0001 -0.3167 0.0306 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0001 -0.0575 -0.0184 0.0034 0.0011 0.0000 -0.0007 -0.9911 -0.0005 -0.0001 -0.1184 0.0001 27. (0.00021) RY*( 6) B 1 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0005 -0.0080 0.0077 -0.1349 -0.0001 -0.0053 -0.0400 0.0001 0.0021 0.3353 0.0136 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 -0.0001 0.0054 0.0000 0.0005 0.0000 -0.0007 0.0026 0.7958 -0.0006 -0.0544 -0.6031 0.0012 -0.0004 29. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 30. (0.00000) RY*( 9) B 1 s( 26.29%)p 0.57( 14.96%)d 2.24( 58.75%) 31. (0.00001) RY*(10) B 1 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 32. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0020 0.0349 -0.0001 33. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0337 -0.7463 0.0222 0.4924 0.0000 -0.0006 -0.4065 0.0002 -0.0001 0.1741 -0.0479 37. (0.00272) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0451 0.5488 -0.0683 0.8319 0.0001 0.0000 -0.0053 0.0006 0.0009 -0.0124 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 -0.0001 0.0009 -0.0476 0.0156 0.0004 -0.5576 -0.8286 0.0009 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0054 -0.0248 0.1430 0.0164 -0.0943 -0.0001 0.0011 -0.2932 -0.0003 0.0002 0.1258 0.0306 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 -0.0317 -0.0100 -0.0481 -0.0153 0.0000 0.0000 -0.3931 -0.0005 -0.0008 -0.9175 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.74%)p 0.02( 1.84%)d 0.13( 11.42%) 0.0000 -0.0031 0.1351 0.9215 0.0064 -0.1129 -0.0042 0.0744 -0.0002 -0.0090 0.3103 0.0026 -0.0018 -0.1330 0.0135 42. (0.00012) RY*( 7) B 3 s( 0.01%)p 1.00( 63.32%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0087 0.0001 -0.0013 0.0000 0.0009 0.0025 0.7957 0.0023 -0.4954 0.3483 -0.0010 -0.0008 43. (0.00000) RY*( 8) B 3 s( 26.27%)p 0.57( 15.00%)d 2.24( 58.73%) 44. (0.00000) RY*( 9) B 3 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 45. (0.00001) RY*(10) B 3 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0292 -0.0193 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 48. (0.00001) RY*( 3) H 4 s( 0.05%)p99.99( 99.95%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0360 0.7995 0.0181 0.4002 0.0000 -0.0003 0.3540 0.0003 -0.0006 0.2650 -0.0479 51. (0.00272) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 0.0367 -0.4460 -0.0732 0.8912 0.0000 0.0006 0.0082 -0.0002 0.0006 -0.0109 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 0.0001 -0.0003 -0.0476 0.0167 0.0004 -0.4387 0.8972 -0.0002 0.0003 53. (0.00072) RY*( 4) B 5 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0266 -0.1533 0.0133 -0.0767 0.0000 0.0006 0.2555 0.0001 0.0001 0.1910 0.0306 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 -0.0258 -0.0083 0.0515 0.0164 0.0000 -0.0007 -0.5980 -0.0001 0.0004 0.7992 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 -0.0069 0.1208 -0.0034 0.0605 -0.0001 -0.0053 -0.2703 -0.0020 -0.0009 -0.2023 0.0136 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.65%) 0.0000 0.0000 -0.0001 0.0055 0.0000 0.0008 0.0000 -0.0002 0.0025 0.7959 -0.0013 0.5495 0.2540 -0.0004 -0.0004 57. (0.00000) RY*( 8) B 5 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.73%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.78%)d 1.72( 63.22%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 60. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0313 -0.0156 -0.0001 61. (0.00001) RY*( 2) H 6 s( 0.13%)p99.99( 99.87%) 62. (0.00001) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.48%)d 9.42( 6.79%) 0.0000 -0.0249 0.0791 -0.0185 -0.0033 -0.8028 0.0022 0.5294 0.0000 0.0001 0.2396 0.0001 0.0000 -0.1026 -0.0001 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.5479 0.0008 0.8308 0.0000 0.0000 -0.0385 0.0000 0.0000 -0.0899 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1925 -0.0042 -0.0284 0.0028 0.0188 0.0000 -0.0004 -0.3488 0.0004 -0.0003 0.1495 -0.2092 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 72. (0.00001) RY*( 9) N 7 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 73. (0.00001) RY*(10) N 7 s( 5.28%)p 0.01( 0.03%)d17.95( 94.69%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0998 0.0658 0.0001 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 -0.0002 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5506 0.8348 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p65.01( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 0.0035 0.8599 0.0018 0.4307 0.0000 0.0001 -0.2087 0.0000 -0.0001 -0.1562 -0.0001 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.4457 0.0008 0.8898 0.0000 -0.0003 0.0587 0.0000 0.0001 -0.0782 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1927 0.0045 0.0306 0.0023 0.0151 0.0000 -0.0005 0.3037 -0.0003 -0.0006 0.2273 -0.2092 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 86. (0.00001) RY*( 9) N 9 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 87. (0.00001) RY*(10) N 9 s( 5.30%)p 0.01( 0.04%)d17.85( 94.66%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1069 0.0533 -0.0001 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0009 -0.0007 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.4477 0.8942 0.0002 91. (0.00001) RY*( 4) H 10 s( 1.51%)p65.01( 98.49%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 -0.0002 -0.0574 -0.0039 -0.9600 0.0000 0.0001 -0.0309 0.0001 0.0001 0.2588 -0.0001 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 0.0000 -0.0009 -0.9934 0.0001 0.0594 0.0000 -0.0003 0.0971 0.0000 -0.0001 0.0115 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8798 0.1925 -0.0003 -0.0018 -0.0050 -0.0341 0.0000 -0.0005 0.0450 0.0005 0.0005 -0.3767 -0.2092 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.97%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 100. (0.00001) RY*( 9) N 11 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 101. (0.00001) RY*(10) N 11 s( 5.35%)p 0.01( 0.04%)d17.69( 94.61%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0069 -0.1193 -0.0001 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0003 0.0011 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.9982 0.0594 0.0002 105. (0.00001) RY*( 4) H 12 s( 1.51%)p65.02( 98.49%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7350* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0469 -0.0016 0.7884 -0.0269 0.0002 0.0000 0.0028 0.0000 0.0000 -0.0234 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0011 -0.0191 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7280 -0.0566 -0.3895 0.0118 -0.0001 0.0000 0.0393 0.0000 0.0000 0.0223 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6713 -0.0133 0.4043 0.0087 -0.0001 0.0000 0.0063 0.0000 0.0000 0.0035 -0.0085 108. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.6766 0.0576 -0.4731 0.0050 -0.0008 0.0000 -0.0435 -0.0001 0.0000 0.0124 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6186 0.0143 0.4810 0.0070 -0.0003 0.0000 -0.0069 0.0000 0.0000 0.0019 -0.0085 109. (0.17645) BD*( 2) B 1 - N 9 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0004 0.0000 0.0000 0.0004 0.0001 -0.0006 0.0000 0.9976 -0.0315 -0.0001 0.0453 -0.0414 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0004 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 -0.0043 -0.0016 0.0000 0.0001 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7350* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6120 0.0129 -0.0016 0.6594 -0.0225 -0.4349 0.0148 0.0008 0.0000 -0.0217 0.0000 0.0000 0.0093 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0160 0.0106 0.0000 111. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0266 -0.0386 -0.8252 -0.0431 0.0006 0.0000 0.0003 0.0000 0.0001 0.0452 0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0145 -0.0142 0.7835 -0.0072 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0072 0.0085 112. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7481 -0.0244 -0.3494 -0.0524 -0.0007 0.0000 0.0325 0.0001 0.0000 0.0314 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7259 -0.0011 0.2952 -0.0159 0.0001 0.0000 0.0051 0.0000 0.0000 0.0050 -0.0085 113. (0.17643) BD*( 2) B 3 - N 11 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0003 0.0000 0.0000 -0.0010 0.0000 0.0006 -0.0001 0.9976 -0.0315 0.0000 -0.0585 -0.0186 0.0001 -0.0001 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 1.0000 -0.0003 0.0000 0.0008 0.0046 0.0000 0.0001 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7350* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.7063 0.0241 -0.3536 0.0121 0.0001 0.0000 0.0189 0.0000 0.0000 0.0141 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0172 0.0086 0.0000 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0714 0.0332 -0.8226 -0.0474 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0439 0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.1073 0.0132 0.7762 -0.0088 0.0001 0.0000 -0.0018 0.0000 0.0000 0.0070 0.0085 116. (0.17644) BD*( 2) B 5 - N 7 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 0.9976 -0.0314 0.0000 0.0132 0.0600 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 1.0000 -0.0003 0.0000 0.0036 -0.0030 0.0000 0.0000 117. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7014 -0.0181 0.4357 0.0550 0.0005 0.0000 0.0390 0.0000 0.0000 -0.0229 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6858 0.0008 -0.3792 0.0159 0.0001 0.0000 0.0062 0.0000 0.0000 -0.0037 0.0085 118. (0.01235) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.7332 -0.0109 0.4836 0.0072 0.0003 0.0000 -0.0112 0.0000 0.0000 0.0048 -0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0247 -0.0163 0.0000 119. (0.01235) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 -0.7854 -0.0117 -0.3932 -0.0058 -0.0009 0.0000 -0.0097 -0.0001 0.0000 -0.0073 0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0264 0.0132 0.0001 120. (0.01235) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.0522 -0.0008 -0.8768 -0.0130 0.0009 0.0000 0.0014 0.0000 -0.0001 -0.0121 -0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0018 0.0295 -0.0001 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 ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 208.0 90.0 205.7 2.3 90.0 32.1 4.1 3. BD ( 1) B 1 - N 9 90.0 325.1 90.1 327.5 2.3 90.0 141.1 4.1 4. BD ( 2) B 1 - N 9 90.0 325.1 0.0 0.0 90.0 180.0 0.0 90.1 6. BD ( 1) B 3 - N 9 90.0 88.0 90.0 85.7 2.3 90.0 272.1 4.1 7. BD ( 1) B 3 - N 11 90.0 205.1 90.1 207.5 2.3 90.0 21.1 4.1 8. BD ( 2) B 3 - N 11 90.0 205.1 0.1 154.0 90.0 180.0 0.0 90.1 10. BD ( 1) B 5 - N 7 90.0 85.1 90.0 87.5 2.3 90.0 261.1 4.1 11. BD ( 2) B 5 - N 7 90.0 85.1 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 11 90.0 328.0 90.0 325.7 2.3 90.0 152.1 4.1 109. BD*( 2) B 1 - N 9 90.0 325.1 0.0 0.0 90.0 180.0 0.0 90.1 113. BD*( 2) B 3 - N 11 90.0 205.1 0.1 154.0 90.0 180.0 0.0 90.1 116. BD*( 2) B 5 - N 7 90.0 85.1 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) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 9 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 7 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 51. RY*( 2) B 5 1.29 1.12 0.034 2. BD ( 1) B 1 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /117. BD*( 1) B 5 - N 11 0.64 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 1) B 1 - N 9 / 37. RY*( 2) B 3 1.29 1.11 0.034 3. BD ( 1) B 1 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 3. BD ( 1) B 1 - N 9 /111. BD*( 1) B 3 - N 9 5.01 1.19 0.069 3. BD ( 1) B 1 - N 9 /112. BD*( 1) B 3 - N 11 0.64 1.19 0.025 3. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 3. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 4. BD ( 2) B 1 - N 9 / 38. RY*( 3) B 3 0.95 1.85 0.039 4. BD ( 2) B 1 - N 9 / 42. RY*( 7) B 3 1.18 1.08 0.033 4. BD ( 2) B 1 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 4. BD ( 2) B 1 - N 9 /109. BD*( 2) B 1 - N 9 0.72 0.33 0.014 4. BD ( 2) B 1 - N 9 /113. BD*( 2) B 3 - N 11 37.57 0.33 0.100 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /108. BD*( 1) B 1 - N 9 3.39 0.91 0.050 5. BD ( 1) B 3 - H 4 /117. BD*( 1) B 5 - N 11 3.39 0.91 0.050 6. BD ( 1) B 3 - N 9 / 23. RY*( 2) B 1 1.29 1.12 0.034 6. BD ( 1) B 3 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 9 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 6. BD ( 1) B 3 - N 9 /108. BD*( 1) B 1 - N 9 5.01 1.19 0.069 6. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 1) B 3 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.12 0.034 7. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 7. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 7 0.64 1.19 0.025 7. BD ( 1) B 3 - N 11 /117. BD*( 1) B 5 - N 11 5.01 1.19 0.069 7. BD ( 1) B 3 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 8. BD ( 2) B 3 - N 11 / 52. RY*( 3) B 5 0.95 1.85 0.039 8. BD ( 2) B 3 - N 11 / 56. RY*( 7) B 5 1.18 1.08 0.033 8. BD ( 2) B 3 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 8. BD ( 2) B 3 - N 11 /113. BD*( 2) B 3 - N 11 0.72 0.33 0.014 8. BD ( 2) B 3 - N 11 /116. BD*( 2) B 5 - N 7 37.57 0.33 0.100 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /112. BD*( 1) B 3 - N 11 3.38 0.91 0.050 10. BD ( 1) B 5 - N 7 / 23. RY*( 2) B 1 1.29 1.12 0.034 10. BD ( 1) B 5 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /108. BD*( 1) B 1 - N 9 0.64 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 2) B 5 - N 7 / 24. RY*( 3) B 1 0.95 1.85 0.039 11. BD ( 2) B 5 - N 7 / 28. RY*( 7) B 1 1.18 1.08 0.033 11. BD ( 2) B 5 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 11. BD ( 2) B 5 - N 7 /109. BD*( 2) B 1 - N 9 37.58 0.33 0.100 11. BD ( 2) B 5 - N 7 /116. BD*( 2) B 5 - N 7 0.72 0.33 0.014 12. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.12 0.034 12. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 12. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 9 0.64 1.19 0.025 12. BD ( 1) B 5 - N 11 /112. BD*( 1) B 3 - N 11 5.01 1.19 0.069 12. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 12. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /108. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /117. BD*( 1) B 5 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /108. BD*( 1) B 1 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /112. BD*( 1) B 3 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 3 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /117. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 17. CR ( 1) B 3 /108. BD*( 1) B 1 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /117. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /112. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 /108. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /111. BD*( 1) B 3 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /112. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /117. BD*( 1) B 5 - N 11 0.75 14.64 0.094 109. BD*( 2) B 1 - N 9 / 24. RY*( 3) B 1 0.52 1.51 0.084 109. BD*( 2) B 1 - N 9 / 28. RY*( 7) B 1 1.61 0.75 0.104 113. BD*( 2) B 3 - N 11 / 38. RY*( 3) B 3 0.52 1.51 0.084 113. BD*( 2) B 3 - N 11 / 42. RY*( 7) B 3 1.61 0.75 0.104 116. BD*( 2) B 5 - N 7 / 52. RY*( 3) B 5 0.52 1.51 0.084 116. BD*( 2) B 5 - N 7 / 56. RY*( 7) B 5 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40392 115(v),111(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68881 115(g),119(v),118(g),114(v) 51(v),117(v) 3. BD ( 1) B 1 - N 9 1.98437 -0.68878 111(g),118(v),119(g),110(v) 37(v),112(v) 4. BD ( 2) B 1 - N 9 1.82089 -0.27140 113(v),42(v),38(v),89(v) 109(g) 5. BD ( 1) B 3 - H 4 1.98670 -0.40391 108(v),117(v),78(v),92(v) 6. BD ( 1) B 3 - N 9 1.98437 -0.68882 108(g),120(v),119(g),106(v) 23(v),107(v) 7. BD ( 1) B 3 - N 11 1.98437 -0.68883 117(g),119(v),120(g),114(v) 51(v),115(v) 8. BD ( 2) B 3 - N 11 1.82088 -0.27141 116(v),56(v),52(v),103(v) 113(g) 9. BD ( 1) B 5 - H 6 1.98670 -0.40392 107(v),112(v),64(v),92(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68881 107(g),120(v),118(g),106(v) 23(v),108(v) 11. BD ( 2) B 5 - N 7 1.82087 -0.27141 109(v),28(v),24(v),75(v) 116(g) 12. BD ( 1) B 5 - N 11 1.98437 -0.68878 112(g),118(v),120(g),110(v) 37(v),111(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61477 108(v),117(v),107(g),115(g) 22(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61476 107(v),112(v),111(g),108(g) 36(v),22(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61476 115(v),111(v),112(g),117(g) 36(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65240 111(v),115(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65238 108(v),117(v),119(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65241 107(v),112(v),118(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13090 51(v),23(v),107(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13088 23(v),37(v),108(g),111(g) 21. CR ( 1) N 11 1.99943 -14.13090 37(v),51(v),112(g),117(g) 22. RY*( 1) B 1 0.00332 0.91855 23. RY*( 2) B 1 0.00272 0.42624 24. RY*( 3) B 1 0.00202 1.57577 25. RY*( 4) B 1 0.00072 0.92327 26. RY*( 5) B 1 0.00042 2.00911 27. RY*( 6) B 1 0.00021 2.78018 28. RY*( 7) B 1 0.00012 0.80973 29. RY*( 8) B 1 0.00000 1.14502 30. RY*( 9) B 1 0.00000 2.16827 31. RY*( 10) B 1 0.00001 1.88906 32. RY*( 1) H 2 0.00026 0.73514 33. RY*( 2) H 2 0.00001 2.40143 34. RY*( 3) H 2 0.00001 2.96082 35. RY*( 4) H 2 0.00001 2.22595 36. RY*( 1) B 3 0.00332 0.91865 37. RY*( 2) B 3 0.00272 0.42622 38. RY*( 3) B 3 0.00202 1.57582 39. RY*( 4) B 3 0.00072 0.92345 40. RY*( 5) B 3 0.00042 2.00917 41. RY*( 6) B 3 0.00021 2.77984 42. RY*( 7) B 3 0.00012 0.80993 43. RY*( 8) B 3 0.00000 2.16599 44. RY*( 9) B 3 0.00000 1.14501 45. RY*( 10) B 3 0.00001 1.89146 46. RY*( 1) H 4 0.00025 0.73517 47. RY*( 2) H 4 0.00001 2.79215 48. RY*( 3) H 4 0.00001 2.57011 49. RY*( 4) H 4 0.00001 2.22596 50. RY*( 1) B 5 0.00332 0.91854 51. RY*( 2) B 5 0.00272 0.42624 52. RY*( 3) B 5 0.00202 1.57575 53. RY*( 4) B 5 0.00072 0.92331 54. RY*( 5) B 5 0.00042 2.00912 55. RY*( 6) B 5 0.00021 2.78019 56. RY*( 7) B 5 0.00012 0.80959 57. RY*( 8) B 5 0.00000 2.16595 58. RY*( 9) B 5 0.00000 1.14523 59. RY*( 10) B 5 0.00001 1.89143 60. RY*( 1) H 6 0.00026 0.73514 61. RY*( 2) H 6 0.00001 2.84996 62. RY*( 3) H 6 0.00001 2.51229 63. RY*( 4) H 6 0.00001 2.22595 64. RY*( 1) N 7 0.00156 1.47229 65. RY*( 2) N 7 0.00095 1.19047 66. RY*( 3) N 7 0.00010 2.12681 67. RY*( 4) N 7 0.00009 1.25333 68. RY*( 5) N 7 0.00004 1.98343 69. RY*( 6) N 7 0.00003 2.50510 70. RY*( 7) N 7 0.00002 3.44329 71. RY*( 8) N 7 0.00000 1.51067 72. RY*( 9) N 7 0.00001 2.48943 73. RY*( 10) N 7 0.00001 2.22224 74. RY*( 1) H 8 0.00102 0.69909 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51079 77. RY*( 4) H 8 0.00001 3.01253 78. RY*( 1) N 9 0.00156 1.47224 79. RY*( 2) N 9 0.00095 1.19050 80. RY*( 3) N 9 0.00010 2.12709 81. RY*( 4) N 9 0.00009 1.25286 82. RY*( 5) N 9 0.00004 1.98344 83. RY*( 6) N 9 0.00003 2.50510 84. RY*( 7) N 9 0.00002 3.44138 85. RY*( 8) N 9 0.00000 1.51116 86. RY*( 9) N 9 0.00001 2.49181 87. RY*( 10) N 9 0.00001 2.22157 88. RY*( 1) H 10 0.00102 0.69910 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51080 91. RY*( 4) H 10 0.00001 3.01254 92. RY*( 1) N 11 0.00156 1.47231 93. RY*( 2) N 11 0.00095 1.19050 94. RY*( 3) N 11 0.00010 2.12686 95. RY*( 4) N 11 0.00009 1.25363 96. RY*( 5) N 11 0.00004 1.98343 97. RY*( 6) N 11 0.00003 2.50509 98. RY*( 7) N 11 0.00002 3.43898 99. RY*( 8) N 11 0.00000 1.51040 100. RY*( 9) N 11 0.00001 2.49544 101. RY*( 10) N 11 0.00001 2.22058 102. RY*( 1) H 12 0.00102 0.69909 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51080 105. RY*( 4) H 12 0.00001 3.01255 106. BD*( 1) B 1 - H 2 0.00614 0.50960 107. BD*( 1) B 1 - N 7 0.01540 0.50540 108. BD*( 1) B 1 - N 9 0.01540 0.50539 109. BD*( 2) B 1 - N 9 0.17645 0.06326 116(v),113(v),28(g),24(g) 110. BD*( 1) B 3 - H 4 0.00614 0.50958 111. BD*( 1) B 3 - N 9 0.01540 0.50545 112. BD*( 1) B 3 - N 11 0.01540 0.50544 113. BD*( 2) B 3 - N 11 0.17643 0.06329 116(v),109(v),42(g),38(g) 114. BD*( 1) B 5 - H 6 0.00614 0.50959 115. BD*( 1) B 5 - N 7 0.01540 0.50541 116. BD*( 2) B 5 - N 7 0.17644 0.06327 109(v),113(v),56(g),52(g) 117. BD*( 1) B 5 - N 11 0.01540 0.50539 118. BD*( 1) N 7 - H 8 0.01235 0.49138 119. BD*( 1) N 9 - H 10 0.01235 0.49139 120. BD*( 1) N 11 - H 12 0.01235 0.49138 ------------------------------- Total Lewis 41.27956 ( 98.2847%) Valence non-Lewis 0.67718 ( 1.6123%) 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 --- -15.3820 -7.9095 -0.0001 0.0011 0.0014 8.7511 Low frequencies --- 288.4958 290.1621 404.4042 Diagonal vibrational polarizability: 7.3562219 7.3561306 14.1248873 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 -- 288.4957 290.1619 404.4037 Red. masses -- 2.9290 2.9261 1.9272 Frc consts -- 0.1436 0.1451 0.1857 IR Inten -- 0.0000 0.0000 23.6222 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 2 1 0.00 0.00 -0.10 0.00 0.00 0.69 0.00 0.00 0.53 3 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 4 1 0.00 0.00 -0.54 0.00 0.00 -0.43 0.00 0.00 0.53 5 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 6 1 0.00 0.00 0.65 0.00 0.00 -0.26 0.00 0.00 0.53 7 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 8 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 9 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 10 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 11 7 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.2883 525.3414 709.4780 Red. masses -- 6.4516 6.4499 1.1572 Frc consts -- 1.0489 1.0488 0.3432 IR Inten -- 0.6258 0.6342 0.0092 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 0.17 0.00 0.08 0.32 0.00 0.00 0.00 0.01 2 1 0.24 0.14 0.00 -0.09 0.33 0.00 0.00 0.00 -0.01 3 5 0.11 -0.20 0.00 -0.29 0.10 0.00 0.00 0.00 -0.05 4 1 0.28 0.07 0.00 -0.17 0.28 0.00 0.00 0.00 0.12 5 5 0.32 0.17 0.00 0.08 -0.11 0.00 0.00 0.00 0.04 6 1 0.33 0.14 0.00 -0.09 0.24 0.00 0.00 0.00 -0.11 7 7 -0.09 0.24 0.00 0.31 -0.08 0.00 0.00 0.00 0.07 8 1 -0.25 -0.01 0.00 0.20 -0.25 0.00 0.00 0.00 -0.73 9 7 -0.32 -0.17 0.00 -0.10 0.15 0.00 0.00 0.00 -0.06 10 1 -0.33 -0.15 0.00 0.06 -0.17 0.00 0.00 0.00 0.65 11 7 0.15 -0.17 0.00 -0.10 -0.32 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.15 0.00 0.06 -0.33 0.00 0.00 0.00 0.06 7 8 9 A A A Frequencies -- 711.0506 732.3242 864.6913 Red. masses -- 1.1575 1.2619 7.4079 Frc consts -- 0.3448 0.3987 3.2634 IR Inten -- 0.1195 59.7009 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 -0.01 0.00 2 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 -0.02 0.00 3 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 4 1 0.00 0.00 0.06 0.00 0.00 0.09 -0.02 0.01 0.00 5 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 0.00 6 1 0.00 0.00 0.08 0.00 0.00 0.08 0.02 0.01 0.00 7 7 0.00 0.00 0.03 0.00 0.00 0.03 0.34 -0.22 0.00 8 1 0.00 0.00 -0.36 0.00 0.00 0.54 0.34 -0.23 0.00 9 7 0.00 0.00 0.04 0.00 0.00 0.02 -0.36 -0.18 0.00 10 1 0.00 0.00 -0.48 0.00 0.00 0.55 -0.37 -0.18 0.00 11 7 0.00 0.00 -0.08 0.00 0.00 0.02 0.02 0.40 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.60 0.02 0.41 0.00 10 11 12 A A A Frequencies -- 927.5914 927.9556 937.1444 Red. masses -- 1.4790 1.4795 1.4545 Frc consts -- 0.7498 0.7506 0.7526 IR Inten -- 0.0558 0.0183 236.0376 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 0.10 2 1 0.00 0.00 -0.32 0.00 0.00 -0.71 0.00 0.00 -0.49 3 5 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 0.10 4 1 0.00 0.00 -0.44 0.00 0.00 0.63 0.00 0.00 -0.51 5 5 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 0.10 6 1 0.00 0.00 0.78 0.00 0.00 0.07 0.00 0.00 -0.48 7 7 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.06 8 1 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 0.27 9 7 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 10 1 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.28 11 7 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.06 12 1 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 944.6355 944.9681 945.1245 Red. masses -- 1.6473 1.9457 3.7080 Frc consts -- 0.8661 1.0237 1.9515 IR Inten -- 0.0085 0.0054 0.0027 Atom AN X Y Z X Y Z X Y Z 1 5 -0.08 -0.10 0.00 -0.08 -0.02 0.00 -0.04 0.34 0.00 2 1 -0.49 -0.08 0.00 -0.48 0.01 0.00 -0.36 0.38 0.00 3 5 0.12 -0.04 0.00 -0.12 -0.04 0.00 0.22 -0.23 0.00 4 1 0.21 0.10 0.00 -0.42 -0.50 0.00 0.02 -0.57 0.00 5 5 -0.01 0.11 0.00 0.22 0.08 0.00 -0.16 -0.10 0.00 6 1 -0.27 0.63 0.00 0.29 -0.04 0.00 -0.14 -0.17 0.00 7 7 0.08 -0.03 0.00 -0.01 -0.05 0.00 0.01 -0.04 0.00 8 1 0.13 0.03 0.00 -0.14 -0.26 0.00 -0.10 -0.19 0.00 9 7 0.00 0.05 0.00 0.08 0.03 0.00 0.05 0.02 0.00 10 1 -0.12 0.29 0.00 0.11 -0.03 0.00 0.08 0.00 0.00 11 7 -0.04 -0.06 0.00 -0.03 0.06 0.00 -0.02 0.05 0.00 12 1 -0.22 -0.06 0.00 -0.22 0.08 0.00 -0.17 0.05 0.00 16 17 18 A A A Frequencies -- 1051.9899 1080.7838 1081.0494 Red. masses -- 1.0306 1.2594 1.2601 Frc consts -- 0.6720 0.8668 0.8677 IR Inten -- 0.0000 0.2071 0.2078 Atom AN X Y Z X Y Z X Y Z 1 5 -0.01 0.00 0.00 0.01 -0.04 0.00 -0.02 -0.03 0.00 2 1 0.49 -0.03 0.00 0.30 -0.06 0.00 -0.42 -0.01 0.00 3 5 0.00 0.01 0.00 0.03 -0.03 0.00 -0.03 -0.01 0.00 4 1 -0.27 -0.41 0.00 -0.08 -0.20 0.00 -0.28 -0.38 0.00 5 5 0.00 -0.01 0.00 0.02 -0.02 0.00 -0.05 -0.03 0.00 6 1 -0.22 0.44 0.00 0.24 -0.46 0.00 -0.02 -0.07 0.00 7 7 -0.01 -0.02 0.00 0.05 0.01 0.00 0.04 0.08 0.00 8 1 -0.17 -0.25 0.00 0.17 0.19 0.00 0.30 0.48 0.00 9 7 -0.01 0.02 0.00 -0.04 0.09 0.00 -0.04 -0.01 0.00 10 1 -0.14 0.27 0.00 -0.27 0.55 0.00 -0.06 0.04 0.00 11 7 0.02 0.00 0.00 -0.06 -0.03 0.00 0.08 -0.03 0.00 12 1 0.30 -0.02 0.00 -0.37 -0.01 0.00 0.50 -0.05 0.00 19 20 21 A A A Frequencies -- 1246.0040 1314.3602 1400.2938 Red. masses -- 4.2989 1.4733 1.9477 Frc consts -- 3.9323 1.4996 2.2502 IR Inten -- 0.0001 0.0003 10.8479 Atom AN X Y Z X Y Z X Y Z 1 5 0.29 -0.02 0.00 0.02 0.00 0.00 -0.14 -0.05 0.00 2 1 -0.29 0.02 0.00 0.24 -0.01 0.00 0.32 -0.09 0.00 3 5 -0.16 -0.24 0.00 -0.01 -0.01 0.00 0.09 0.01 0.00 4 1 0.16 0.24 0.00 -0.13 -0.20 0.00 0.01 -0.16 0.00 5 5 -0.13 0.26 0.00 -0.01 0.01 0.00 -0.07 0.18 0.00 6 1 0.13 -0.26 0.00 -0.11 0.22 0.00 0.22 -0.39 0.00 7 7 -0.08 -0.12 0.00 -0.06 -0.09 0.00 0.08 -0.03 0.00 8 1 -0.21 -0.32 0.00 0.28 0.43 0.00 -0.02 -0.19 0.00 9 7 -0.07 0.13 0.00 -0.05 0.10 0.00 -0.01 0.07 0.00 10 1 -0.17 0.34 0.00 0.23 -0.46 0.00 0.28 -0.52 0.00 11 7 0.15 -0.01 0.00 0.11 -0.01 0.00 -0.05 -0.06 0.00 12 1 0.38 -0.02 0.00 -0.51 0.03 0.00 0.42 -0.09 0.00 22 23 24 A A A Frequencies -- 1400.7510 1492.5561 1492.8799 Red. masses -- 1.9492 4.2351 4.2391 Frc consts -- 2.2533 5.5587 5.5664 IR Inten -- 10.7951 493.8991 494.0820 Atom AN X Y Z X Y Z X Y Z 1 5 0.14 -0.06 0.00 -0.20 0.12 0.00 0.17 0.12 0.00 2 1 -0.34 -0.05 0.00 0.20 0.11 0.00 -0.15 0.16 0.00 3 5 0.09 0.17 0.00 -0.12 0.13 0.00 0.17 0.20 0.00 4 1 -0.27 -0.36 0.00 -0.19 0.07 0.00 -0.11 -0.22 0.00 5 5 -0.09 0.01 0.00 -0.17 0.19 0.00 0.10 0.16 0.00 6 1 -0.04 -0.15 0.00 0.04 -0.24 0.00 0.21 0.00 0.00 7 7 0.02 0.07 0.00 0.05 -0.09 0.00 -0.17 -0.23 0.00 8 1 -0.34 -0.48 0.00 0.13 0.03 0.00 0.32 0.51 0.00 9 7 -0.08 -0.02 0.00 0.15 -0.22 0.00 -0.03 -0.13 0.00 10 1 -0.01 -0.17 0.00 -0.22 0.52 0.00 -0.17 0.15 0.00 11 7 0.05 -0.06 0.00 0.22 -0.07 0.00 -0.18 -0.06 0.00 12 1 -0.44 -0.04 0.00 -0.48 -0.03 0.00 0.38 -0.09 0.00 25 26 27 A A A Frequencies -- 2640.1931 2640.4842 2650.2620 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5124 4.5134 4.5561 IR Inten -- 283.5030 283.5834 0.1140 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 2 1 -0.03 -0.43 0.00 0.04 0.68 0.00 0.03 0.58 0.00 3 5 -0.07 0.04 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 4 1 0.69 -0.45 0.00 0.04 -0.03 0.00 0.47 -0.31 0.00 5 5 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 0.00 6 1 0.31 0.16 0.00 0.65 0.32 0.00 -0.52 -0.26 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 3641.4171 3643.0879 3643.5616 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4125 8.4150 8.4172 IR Inten -- 1.0035 39.3800 38.9011 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.05 0.04 0.00 8 1 -0.38 0.25 0.00 -0.11 0.08 0.00 0.73 -0.48 0.00 9 7 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.02 -0.01 0.00 10 1 0.60 0.30 0.00 -0.62 -0.31 0.00 0.21 0.11 0.00 11 7 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.03 0.00 12 1 -0.03 -0.58 0.00 -0.04 -0.70 0.00 -0.02 -0.40 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.47855 342.48451 684.96296 X 0.94385 0.33038 0.00004 Y -0.33038 0.94385 -0.00003 Z -0.00005 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25290 0.25290 0.12645 Rotational constants (GHZ): 5.26965 5.26956 2.63480 Zero-point vibrational energy 245822.6 (Joules/Mol) 58.75301 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.08 417.48 581.85 755.77 755.85 (Kelvin) 1020.78 1023.04 1053.65 1244.10 1334.60 1335.12 1348.34 1359.12 1359.60 1359.82 1513.58 1555.00 1555.39 1792.72 1891.07 2014.71 2015.37 2147.45 2147.92 3798.64 3799.06 3813.13 5239.18 5241.58 5242.27 Zero-point correction= 0.093629 (Hartree/Particle) Thermal correction to Energy= 0.098839 Thermal correction to Enthalpy= 0.099783 Thermal correction to Gibbs Free Energy= 0.065503 Sum of electronic and zero-point Energies= -242.590967 Sum of electronic and thermal Energies= -242.585757 Sum of electronic and thermal Enthalpies= -242.584812 Sum of electronic and thermal Free Energies= -242.619093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.023 20.440 72.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.888 Vibrational 60.245 14.479 7.168 Vibration 1 0.685 1.695 1.483 Vibration 2 0.686 1.692 1.473 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.742786D-30 -30.129136 -69.374900 Total V=0 0.865102D+13 12.937067 29.788698 Vib (Bot) 0.255087D-42 -42.593312 -98.074726 Vib (Bot) 1 0.663406D+00 -0.178220 -0.410367 Vib (Bot) 2 0.658999D+00 -0.181115 -0.417033 Vib (Bot) 3 0.439314D+00 -0.357225 -0.822542 Vib (Bot) 4 0.305794D+00 -0.514572 -1.184845 Vib (Bot) 5 0.305748D+00 -0.514637 -1.184995 Vib (V=0) 0.297092D+01 0.472891 1.088873 Vib (V=0) 1 0.133073D+01 0.124089 0.285726 Vib (V=0) 2 0.132721D+01 0.122940 0.283081 Vib (V=0) 3 0.116558D+01 0.066542 0.153219 Vib (V=0) 4 0.108610D+01 0.035869 0.082591 Vib (V=0) 5 0.108607D+01 0.035859 0.082569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101465D+06 5.006317 11.527471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000007732 0.000122639 -0.000061436 2 1 0.000002944 -0.000043902 0.000016430 3 5 0.000050825 -0.000074210 -0.000040404 4 1 -0.000032346 0.000022745 -0.000006451 5 5 -0.000118159 -0.000050339 -0.000061127 6 1 0.000039898 0.000018731 0.000016348 7 7 0.000237675 -0.000132418 0.000017471 8 1 -0.000014495 0.000006805 -0.000003689 9 7 -0.000177832 -0.000100912 0.000101369 10 1 0.000007443 0.000024611 -0.000040198 11 7 0.000029063 0.000221493 0.000102428 12 1 -0.000017284 -0.000015243 -0.000040741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237675 RMS 0.000082731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00857 0.00865 0.01377 0.02654 0.03931 Eigenvalues --- 0.03933 0.04350 0.04713 0.04728 0.05460 Eigenvalues --- 0.05463 0.08144 0.08147 0.13847 0.16547 Eigenvalues --- 0.16593 0.17017 0.17476 0.22382 0.32871 Eigenvalues --- 0.32893 0.60016 0.60031 0.71543 0.74307 Eigenvalues --- 0.99851 0.99897 1.15151 1.15189 1.15388 Angle between quadratic step and forces= 65.28 degrees. Linear search not attempted -- first point. TrRot= 0.000014 -0.000010 0.000345 0.000001 0.000063 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.15329 -0.00001 0.00000 0.00005 0.00007 -0.15323 Y1 -2.73749 0.00012 0.00000 0.00023 0.00022 -2.73727 Z1 0.00018 -0.00006 0.00000 -0.00005 0.00031 0.00049 X2 -0.27963 0.00000 0.00000 0.00003 0.00005 -0.27958 Y2 -4.99224 -0.00004 0.00000 0.00002 0.00001 -4.99222 Z2 0.00036 0.00002 0.00000 -0.00033 0.00004 0.00040 X3 -2.29410 0.00005 0.00000 0.00004 0.00006 -2.29405 Y3 1.50151 -0.00007 0.00000 -0.00009 -0.00011 1.50141 Z3 0.00059 -0.00004 0.00000 -0.00008 0.00041 0.00100 X4 -4.18366 -0.00003 0.00000 -0.00007 -0.00006 -4.18372 Y4 2.73823 0.00002 0.00000 0.00007 0.00005 2.73829 Z4 0.00308 -0.00001 0.00000 -0.00236 -0.00175 0.00133 X5 2.44741 -0.00012 0.00000 -0.00018 -0.00017 2.44723 Y5 1.23599 -0.00005 0.00000 -0.00013 -0.00013 1.23585 Z5 0.00018 -0.00006 0.00000 -0.00004 0.00015 0.00033 X6 4.46316 0.00004 0.00000 0.00000 0.00001 4.46316 Y6 2.25411 0.00002 0.00000 -0.00001 -0.00001 2.25410 Z6 0.00037 0.00002 0.00000 -0.00033 -0.00027 0.00010 X7 2.22820 0.00024 0.00000 0.00058 0.00060 2.22880 Y7 -1.45838 -0.00013 0.00000 -0.00035 -0.00036 -1.45873 Z7 0.00020 0.00002 0.00000 -0.00019 0.00002 0.00022 X8 3.82474 -0.00001 0.00000 0.00048 0.00049 3.82524 Y8 -2.50334 0.00001 0.00000 -0.00038 -0.00038 -2.50373 Z8 0.00091 0.00000 0.00000 -0.00107 -0.00097 -0.00005 X9 -2.37709 -0.00018 0.00000 -0.00040 -0.00038 -2.37747 Y9 -1.20044 -0.00010 0.00000 -0.00017 -0.00018 -1.20062 Z9 -0.00103 0.00010 0.00000 0.00141 0.00191 0.00088 X10 -4.08022 0.00001 0.00000 -0.00046 -0.00045 -4.08066 Y10 -2.06081 0.00002 0.00000 0.00010 0.00008 -2.06073 Z10 0.00173 -0.00004 0.00000 -0.00126 -0.00066 0.00108 X11 0.14886 0.00003 0.00000 -0.00001 0.00000 0.14885 Y11 2.65882 0.00022 0.00000 0.00044 0.00043 2.65925 Z11 -0.00103 0.00010 0.00000 0.00142 0.00175 0.00072 X12 0.25577 -0.00002 0.00000 -0.00021 -0.00020 0.25557 Y12 4.56394 -0.00002 0.00000 0.00039 0.00038 4.56431 Z12 0.00175 -0.00004 0.00000 -0.00127 -0.00094 0.00081 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-4.146039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-129|Freq|RB3LYP|6-31G(d,p)|B3H6N3|AS11815|0 9-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||borazine optimisation 6-31g||0,1|B,-0.081119,-1.448619,0.000097|H,-0 .147975,-2.641777,0.000193|B,-1.213988,0.794567,0.000314|H,-2.213895,1 .449011,0.00163|B,1.295111,0.654056,0.000096|H,2.3618,1.192823,0.00019 4|N,1.179113,-0.77174,0.000108|H,2.023966,-1.324713,0.000483|N,-1.2579 ,-0.635243,-0.000545|H,-2.159157,-1.090534,0.000918|N,0.078771,1.40698 8,-0.000546|H,0.135349,2.415132,0.000924||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-242.6845957|RMSD=3.619e-009|RMSF=8.273e-005|ZeroPoint=0.093 6289|Thermal=0.0988392|Dipole=0.0001431,-0.0000153,0.0018932|DipoleDer 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 15:44:41 2018.