Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\nt814\Desktop\InorgComp\Part 2\nt814_borazene_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; --------------------------------------- Borazene 6-3IG/B3LYP: Frequency and MOs --------------------------------------- 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 0.96914 0.00002 B -0.16135 1.44196 -0.00002 B -1.16811 -0.86071 0. B 1.32946 -0.58126 0.00002 N -1.29146 0.56462 0.00003 N 0.15675 -1.40073 -0.00004 N 1.1347 0.83612 -0.00001 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 -2.130066 -1.569581 0.000021 2 1 0 0.269001 -2.404221 0.000022 3 1 0 2.424337 -1.059909 0.000102 4 1 0 1.947619 1.435088 0.000021 5 1 0 -0.294264 2.629482 -0.000047 6 1 0 -2.216634 0.969143 0.000019 7 5 0 -0.161349 1.441960 -0.000015 8 5 0 -1.168106 -0.860711 0.000004 9 5 0 1.329457 -0.581256 0.000024 10 7 0 -1.291455 0.564615 0.000026 11 7 0 0.156750 -1.400729 -0.000044 12 7 0 1.134703 0.836119 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582832 2.540206 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582827 5.065119 4.582837 2.540200 0.000000 6 H 2.540200 4.190223 5.065142 4.190240 2.540124 7 B 3.597947 3.870182 3.597933 2.108979 1.194937 8 B 1.194933 2.108957 3.597961 3.870198 3.597923 9 B 3.597928 2.108973 1.194936 2.108973 3.597959 10 N 2.293046 3.353954 4.055390 3.354001 2.293047 11 N 2.293041 1.009751 2.293057 3.353963 4.055369 12 N 4.055380 3.353989 2.293050 1.009751 2.293054 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 2.513147 2.513149 0.000000 10 N 1.009752 1.430690 1.430653 2.860455 0.000000 11 N 3.353989 2.860431 1.430686 1.430656 2.441285 12 N 3.353976 1.430662 2.860448 1.430692 2.441302 11 12 11 N 0.000000 12 N 2.441287 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.123018 -1.579101 0.000021 2 1 0 0.279762 -2.402993 0.000022 3 1 0 2.429058 -1.049045 0.000102 4 1 0 1.941175 1.443793 0.000021 5 1 0 -0.306032 2.628138 -0.000047 6 1 0 -2.220950 0.959210 0.000019 7 5 0 -0.167802 1.441223 -0.000015 8 5 0 -1.164241 -0.865932 0.000004 9 5 0 1.332046 -0.575299 0.000024 10 7 0 -1.293969 0.558828 0.000026 11 7 0 0.163019 -1.400013 -0.000044 12 7 0 1.130949 0.841190 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684374 5.2683762 2.6342034 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427355476 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27367412. 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) = -242.684599490 A.U. after 11 cycles NFock= 11 Conv=0.81D-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=27305461. 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= 3.05D+00 4.07D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.67D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.12D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.38D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.82D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 208 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28695 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74680 1 1 H 1S 0.00000 -0.00001 0.00001 -0.00056 0.00004 2 2S 0.00000 -0.00002 0.00005 0.00412 -0.00005 3 3PX 0.00001 0.00001 -0.00001 -0.00002 -0.00006 4 3PY -0.00001 0.00001 -0.00001 -0.00002 0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00015 -0.00012 0.00012 -0.00023 -0.00002 7 2S 0.00027 0.00024 -0.00028 0.00023 -0.00042 8 3PX -0.00001 -0.00001 0.00000 0.00001 -0.00022 9 3PY 0.00008 0.00006 -0.00002 0.00023 -0.00024 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00001 0.00000 0.00001 -0.00062 0.00051 12 2S 0.00000 -0.00001 0.00006 0.00408 0.00023 13 3PX -0.00001 0.00000 0.00002 0.00001 0.00015 14 3PY 0.00000 -0.00001 -0.00001 0.00000 -0.00001 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00013 0.00018 -0.00022 0.00001 17 2S 0.00000 -0.00022 -0.00040 0.00029 0.00002 18 3PX 0.00000 0.00007 0.00005 -0.00021 -0.00034 19 3PY -0.00001 0.00005 0.00004 -0.00015 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00064 -0.00052 22 2S 0.00000 -0.00001 0.00006 0.00407 -0.00039 23 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 24 3PY 0.00001 0.00000 0.00002 0.00001 -0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00015 -0.00012 0.00012 -0.00023 0.00003 27 2S -0.00027 0.00023 -0.00028 0.00024 0.00038 28 3PX -0.00008 0.00005 -0.00002 0.00023 0.00030 29 3PY 0.00003 -0.00003 0.00001 -0.00006 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.61237 0.71367 32 2S 0.00010 0.00000 0.00022 0.03499 0.04063 33 2PX -0.00023 0.00040 0.00014 0.00019 0.00019 34 2PY -0.00017 0.00004 -0.00029 -0.00166 -0.00117 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 -0.00010 -0.00058 -0.00508 -0.00862 37 3PX 0.00017 -0.00031 -0.00009 0.00058 0.00010 38 3PY 0.00015 0.00002 0.00009 -0.00546 0.00277 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00013 0.00006 0.00028 -0.00521 -0.00616 41 4YY 0.00006 -0.00003 0.00006 -0.00485 -0.00682 42 4ZZ -0.00004 -0.00001 -0.00006 -0.00628 -0.00738 43 4XY 0.00013 -0.00018 -0.00002 -0.00008 0.00029 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 0.50767 -0.05573 47 2S 0.00000 -0.00017 0.00018 0.02903 -0.00318 48 2PX -0.00029 -0.00019 0.00019 0.00120 -0.00002 49 2PY 0.00039 -0.00014 0.00014 0.00089 -0.00015 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00001 0.00060 -0.00040 -0.00382 0.00063 52 3PX 0.00022 0.00014 -0.00003 0.00472 0.00061 53 3PY -0.00029 0.00010 -0.00002 0.00350 -0.00071 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00019 -0.00013 0.00011 -0.00401 0.00014 56 4YY 0.00019 -0.00017 0.00015 -0.00415 0.00085 57 4ZZ 0.00000 0.00006 -0.00005 -0.00520 0.00058 58 4XY 0.00006 0.00010 -0.00008 0.00028 0.00015 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.59425 -0.68783 62 2S -0.00010 0.00000 0.00022 0.03396 -0.03917 63 2PX 0.00023 0.00016 -0.00024 -0.00150 0.00105 64 2PY 0.00016 0.00038 0.00022 0.00064 -0.00052 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00041 -0.00009 -0.00058 -0.00486 0.00823 67 3PX -0.00019 -0.00007 0.00006 -0.00513 -0.00238 68 3PY -0.00011 -0.00030 -0.00011 0.00214 0.00047 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00013 -0.00012 0.00007 -0.00475 0.00632 71 4YY -0.00006 0.00014 0.00027 -0.00498 0.00615 72 4ZZ 0.00004 -0.00001 -0.00006 -0.00610 0.00711 73 4XY -0.00013 -0.00013 0.00005 -0.00019 -0.00046 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 0.70965 -0.52981 0.44825 -0.00006 -0.00024 77 2S 0.02487 -0.01859 0.01580 0.00098 -0.00014 78 2PX -0.00030 0.00022 -0.00017 0.00035 0.00015 79 2PY 0.00013 -0.00010 0.00007 -0.00013 0.00009 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00322 -0.00237 0.00190 -0.00857 0.00114 82 3PX 0.00008 -0.00003 -0.00011 -0.00458 -0.00121 83 3PY -0.00005 -0.00001 0.00004 0.00172 -0.00137 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00600 0.00448 -0.00387 0.00014 -0.00025 86 4YY -0.00613 0.00461 -0.00391 0.00035 -0.00035 87 4ZZ -0.00606 0.00452 -0.00379 0.00066 0.00003 88 4XY -0.00010 0.00004 -0.00004 0.00016 0.00021 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 -0.69397 -0.54750 0.45155 -0.00006 0.00025 92 2S -0.02432 -0.01921 0.01591 0.00098 0.00012 93 2PX -0.00004 -0.00003 0.00002 -0.00003 -0.00011 94 2PY 0.00032 0.00025 -0.00019 0.00037 -0.00013 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00315 -0.00245 0.00191 -0.00860 -0.00091 97 3PX 0.00002 -0.00002 0.00001 0.00037 0.00133 98 3PY -0.00009 -0.00003 -0.00011 -0.00486 0.00095 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00603 0.00477 -0.00395 0.00042 0.00024 101 4YY 0.00583 0.00462 -0.00389 0.00009 0.00039 102 4ZZ 0.00593 0.00467 -0.00382 0.00066 -0.00006 103 4XY 0.00004 -0.00001 -0.00002 0.00007 -0.00018 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 -0.00623 0.63622 0.76186 -0.00009 -0.00001 107 2S -0.00022 0.02227 0.02679 0.00096 -0.00003 108 2PX 0.00000 0.00024 0.00027 -0.00031 -0.00016 109 2PY 0.00000 0.00018 0.00020 -0.00023 0.00021 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00003 0.00292 0.00332 -0.00844 0.00022 112 3PX 0.00002 -0.00011 0.00006 0.00401 0.00186 113 3PY -0.00002 -0.00008 0.00004 0.00293 -0.00257 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00003 -0.00539 -0.00655 0.00016 0.00026 116 4YY 0.00008 -0.00545 -0.00660 0.00026 -0.00031 117 4ZZ 0.00005 -0.00545 -0.00647 0.00066 -0.00001 118 4XY 0.00001 0.00012 0.00009 -0.00021 -0.00010 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 -0.55132 1 1 H 1S -0.00064 0.01313 0.00177 -0.01355 -0.01442 2 2S -0.00004 -0.00099 -0.00026 0.00200 -0.00444 3 3PX 0.00013 0.00145 -0.00078 -0.00182 -0.00176 4 3PY 0.00010 0.00107 0.00151 -0.00108 -0.00131 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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0.54678 63 2PX 0.63877 64 2PY 0.60699 65 2PZ 0.25162 66 3S 0.24549 67 3PX 0.10654 68 3PY 0.05186 69 3PZ 0.16730 70 4XX 0.02487 71 4YY 0.02940 72 4ZZ -0.02133 73 4XY 0.03074 74 4XZ 0.00720 75 4YZ 0.01461 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.81944 79 2PY 0.87475 80 2PZ 0.86380 81 3S 0.79863 82 3PX 0.34774 83 3PY 0.33762 84 3PZ 0.68627 85 4XX -0.00494 86 4YY -0.00442 87 4ZZ -0.01870 88 4XY 0.00572 89 4XZ 0.00065 90 4YZ 0.00104 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.88636 94 2PY 0.80783 95 2PZ 0.86380 96 3S 0.79863 97 3PX 0.33551 98 3PY 0.34984 99 3PZ 0.68626 100 4XX -0.00309 101 4YY -0.00384 102 4ZZ -0.01870 103 4XY 0.00329 104 4XZ 0.00112 105 4YZ 0.00056 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.83549 109 2PY 0.85870 110 2PZ 0.86380 111 3S 0.79865 112 3PX 0.34479 113 3PY 0.34057 114 3PZ 0.68627 115 4XX -0.00577 116 4YY -0.00555 117 4ZZ -0.01870 118 4XY 0.00768 119 4XZ 0.00076 120 4YZ 0.00093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455295 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779580 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 B 0.002907 0.000832 0.002907 -0.030041 0.383123 -0.030042 8 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 9 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 10 N -0.037324 0.002242 -0.000062 0.002242 -0.037327 0.356185 11 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 12 N -0.000062 0.002242 -0.037327 0.356184 -0.037325 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383124 0.002907 -0.037324 -0.037327 -0.000062 2 H 0.000832 -0.030042 -0.030044 0.002242 0.356186 0.002242 3 H 0.002907 0.002907 0.383124 -0.000062 -0.037322 -0.037327 4 H -0.030041 0.000832 -0.030042 0.002242 0.002242 0.356184 5 H 0.383123 0.002907 0.002907 -0.037327 -0.000062 -0.037325 6 H -0.030042 -0.030043 0.000832 0.356185 0.002242 0.002242 7 B 3.477654 -0.009024 -0.009029 0.460169 -0.017039 0.460181 8 B -0.009024 3.477654 -0.009022 0.460189 0.460165 -0.017038 9 B -0.009029 -0.009022 3.477669 -0.017040 0.460195 0.460161 10 N 0.460169 0.460189 -0.017040 6.335053 -0.026637 -0.026637 11 N -0.017039 0.460165 0.460195 -0.026637 6.335043 -0.026643 12 N 0.460181 -0.017038 0.460161 -0.026637 -0.026643 6.335083 Mulliken charges: 1 1 H -0.086723 2 H 0.250385 3 H -0.086727 4 H 0.250385 5 H -0.086725 6 H 0.250386 7 B 0.307403 8 B 0.307391 9 B 0.307382 10 N -0.471052 11 N -0.471042 12 N -0.471061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220678 8 B 0.220668 9 B 0.220654 10 N -0.220666 11 N -0.220657 12 N -0.220677 APT charges: 1 1 H -0.206393 2 H 0.188877 3 H -0.206389 4 H 0.188872 5 H -0.206393 6 H 0.188873 7 B 0.837941 8 B 0.837984 9 B 0.837994 10 N -0.820456 11 N -0.820466 12 N -0.820443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631548 8 B 0.631591 9 B 0.631605 10 N -0.631583 11 N -0.631590 12 N -0.631571 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9040 YYY= -13.5305 ZZZ= 0.0000 XYY= 4.9037 XXY= 13.5305 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8723 YYYY= -303.8706 ZZZZ= -36.6061 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0006 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2904 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427355476D+02 E-N=-9.594876650418D+02 KE= 2.403795279223D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954832 2 O -14.315468 21.954828 3 O -14.315465 21.954769 4 O -6.746803 10.796640 5 O -6.746795 10.794928 6 O -6.746794 10.794937 7 O -0.888514 1.824982 8 O -0.835121 1.979205 9 O -0.835120 1.979203 10 O -0.551318 1.276457 11 O -0.524547 1.473066 12 O -0.524545 1.473059 13 O -0.433999 1.481266 14 O -0.433997 1.481275 15 O -0.431976 1.596570 16 O -0.386488 0.902873 17 O -0.361298 1.143107 18 O -0.319949 1.188440 19 O -0.319947 1.188443 20 O -0.275907 1.475438 21 O -0.275905 1.475444 22 V 0.024217 1.052951 23 V 0.024218 1.052951 24 V 0.089519 1.039953 25 V 0.118239 1.085621 26 V 0.118240 1.085618 27 V 0.124944 1.392375 28 V 0.169001 1.091880 29 V 0.196429 1.111790 30 V 0.196429 1.111787 31 V 0.242525 0.752744 32 V 0.271824 1.069795 33 V 0.271825 1.069801 34 V 0.286951 1.027062 35 V 0.345614 1.607832 36 V 0.345623 1.607891 37 V 0.421028 1.588807 38 V 0.454977 1.253639 39 V 0.454979 1.253642 40 V 0.479113 1.517024 41 V 0.479117 1.517016 42 V 0.500838 1.391332 43 V 0.553029 2.133029 44 V 0.553030 2.133022 45 V 0.636733 3.007798 46 V 0.670098 2.913792 47 V 0.763913 2.073345 48 V 0.763933 2.073336 49 V 0.790181 2.857761 50 V 0.790182 2.857764 51 V 0.838015 2.552391 52 V 0.838017 2.552367 53 V 0.874254 1.927216 54 V 0.880269 2.876443 55 V 0.884942 2.846295 56 V 0.889109 2.602027 57 V 0.889109 2.602040 58 V 1.020899 2.261555 59 V 1.072194 2.407032 60 V 1.072196 2.407033 61 V 1.093471 2.039153 62 V 1.110810 2.632550 63 V 1.129030 2.032557 64 V 1.209574 2.101113 65 V 1.209576 2.101115 66 V 1.247120 2.313113 67 V 1.247122 2.313114 68 V 1.308545 2.291376 69 V 1.308548 2.291380 70 V 1.310276 2.176824 71 V 1.421700 2.745384 72 V 1.421707 2.745381 73 V 1.498515 2.514566 74 V 1.662681 3.325411 75 V 1.744711 3.159527 76 V 1.744716 3.159536 77 V 1.802642 3.023610 78 V 1.802652 3.023570 79 V 1.847945 2.817958 80 V 1.847949 2.817962 81 V 1.913972 2.886401 82 V 1.932767 3.310357 83 V 1.932771 3.310371 84 V 1.989025 3.270335 85 V 2.148708 3.311190 86 V 2.148712 3.311195 87 V 2.299213 3.603813 88 V 2.325156 3.124083 89 V 2.330688 3.547961 90 V 2.330688 3.547959 91 V 2.347313 3.141235 92 V 2.347314 3.141238 93 V 2.356552 3.796372 94 V 2.376924 3.711594 95 V 2.376925 3.711593 96 V 2.441119 3.419806 97 V 2.472436 3.627342 98 V 2.496158 3.784007 99 V 2.496163 3.783998 100 V 2.598342 3.553881 101 V 2.598344 3.553883 102 V 2.711184 4.140353 103 V 2.711191 4.140370 104 V 2.735242 3.729287 105 V 2.900514 4.501320 106 V 2.900516 4.501316 107 V 2.901287 4.661257 108 V 3.113253 4.563981 109 V 3.148194 4.609146 110 V 3.148198 4.609153 111 V 3.152354 5.005686 112 V 3.442158 5.692297 113 V 3.442164 5.692277 114 V 3.565711 6.697008 115 V 3.629115 7.638132 116 V 3.629116 7.638165 117 V 4.020262 7.867442 118 V 4.166175 9.795204 119 V 4.166179 9.795204 120 V 4.312994 8.870614 Total kinetic energy from orbitals= 2.403795279223D+02 Exact polarizability: 62.446 0.001 62.445 0.000 0.000 27.642 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 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: Borazene 6-3IG/B3LYP: Frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00027 2.76244 4 H 1 py Ryd( 2p) 0.00015 2.60030 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 2.51841 9 H 2 py Ryd( 2p) 0.00053 3.08497 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 0.73746 13 H 3 px Ryd( 2p) 0.00035 2.87463 14 H 3 py Ryd( 2p) 0.00007 2.48810 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 2.88542 19 H 4 py Ryd( 2p) 0.00042 2.71795 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40703 24 H 5 py Ryd( 2p) 0.00041 2.95570 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00051 3.00123 29 H 6 py Ryd( 2p) 0.00038 2.60215 30 H 6 pz Ryd( 2p) 0.00039 2.26809 31 B 7 S Cor( 1S) 1.99917 -6.65184 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 3.14037 35 B 7 px Val( 2p) 0.48274 0.19170 36 B 7 px Ryd( 3p) 0.00484 0.45153 37 B 7 py Val( 2p) 0.75635 0.19951 38 B 7 py Ryd( 3p) 0.00327 0.61951 39 B 7 pz Val( 2p) 0.37016 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00188 2.04165 42 B 7 dxz Ryd( 3d) 0.00117 1.57876 43 B 7 dyz Ryd( 3d) 0.00057 1.50892 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.24512 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77015 49 B 8 S Ryd( 4S) 0.00018 3.14036 50 B 8 px Val( 2p) 0.65997 0.19675 51 B 8 px Ryd( 3p) 0.00382 0.56034 52 B 8 py Val( 2p) 0.57912 0.19446 53 B 8 py Ryd( 3p) 0.00429 0.51070 54 B 8 pz Val( 2p) 0.37016 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44322 56 B 8 dxy Ryd( 3d) 0.00141 2.23833 57 B 8 dxz Ryd( 3d) 0.00078 1.53351 58 B 8 dyz Ryd( 3d) 0.00096 1.55417 59 B 8 dx2y2 Ryd( 3d) 0.00186 2.04846 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 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 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14037 65 B 9 px Val( 2p) 0.71592 0.19836 66 B 9 px Ryd( 3p) 0.00350 0.59467 67 B 9 py Val( 2p) 0.52317 0.19285 68 B 9 py Ryd( 3p) 0.00461 0.47635 69 B 9 pz Val( 2p) 0.37017 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44321 71 B 9 dxy Ryd( 3d) 0.00162 2.15019 72 B 9 dxz Ryd( 3d) 0.00066 1.51925 73 B 9 dyz Ryd( 3d) 0.00108 1.56843 74 B 9 dx2y2 Ryd( 3d) 0.00165 2.13658 75 B 9 dz2 Ryd( 3d) 0.00050 1.90432 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59070 79 N 10 S Ryd( 4S) 0.00002 3.78950 80 N 10 px Val( 2p) 1.50435 -0.23250 81 N 10 px Ryd( 3p) 0.00215 1.26110 82 N 10 py Val( 2p) 1.58356 -0.27249 83 N 10 py Ryd( 3p) 0.00117 1.17441 84 N 10 pz Val( 2p) 1.62704 -0.22313 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00028 2.64224 87 N 10 dxz Ryd( 3d) 0.00007 1.95014 88 N 10 dyz Ryd( 3d) 0.00005 1.97713 89 N 10 dx2y2 Ryd( 3d) 0.00026 2.63083 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59071 94 N 11 S Ryd( 4S) 0.00002 3.78948 95 N 11 px Val( 2p) 1.60018 -0.28088 96 N 11 px Ryd( 3p) 0.00096 1.15620 97 N 11 py Val( 2p) 1.48773 -0.22411 98 N 11 py Ryd( 3p) 0.00236 1.27931 99 N 11 pz Val( 2p) 1.62704 -0.22313 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00016 2.55161 102 N 11 dxz Ryd( 3d) 0.00004 1.98278 103 N 11 dyz Ryd( 3d) 0.00007 1.94450 104 N 11 dx2y2 Ryd( 3d) 0.00038 2.72147 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 1.59064 109 N 12 S Ryd( 4S) 0.00002 3.78953 110 N 12 px Val( 2p) 1.52734 -0.24411 111 N 12 px Ryd( 3p) 0.00186 1.23595 112 N 12 py Val( 2p) 1.56057 -0.26088 113 N 12 py Ryd( 3p) 0.00145 1.19954 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00037 2.71576 117 N 12 dxz Ryd( 3d) 0.00006 1.95799 118 N 12 dyz Ryd( 3d) 0.00005 1.96928 119 N 12 dx2y2 Ryd( 3d) 0.00016 2.55731 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 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43199 0.00000 0.56573 0.00228 0.56801 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43199 0.00000 0.56573 0.00228 0.56801 B 7 0.74697 1.99917 2.23865 0.01521 4.25303 B 8 0.74697 1.99917 2.23866 0.01521 4.25303 B 9 0.74697 1.99917 2.23866 0.01520 4.25303 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09821 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27975 0.72025 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27975 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67700 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72025 ( 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 0.0154 0.0114 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 -0.6338 0.0216 -0.4714 0.0161 0.0000 0.0000 0.0226 0.0000 0.0000 0.0068 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0034 -0.0293 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.1015 -0.0015 0.8724 0.0130 0.0000 0.0000 0.0028 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 -0.0176 0.0076 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7251 -0.0247 -0.3132 0.0107 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0162 -0.0098 4. (1.98495) BD ( 1) H 4 - N 12 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0237 -0.0176 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 0.7047 0.0105 0.5241 0.0078 0.0000 0.0000 0.0117 0.0000 0.0000 0.0035 -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 0.0022 -0.0191 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 -0.0914 0.0031 0.7846 -0.0267 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0230 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0117 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 0.8063 0.0120 -0.3482 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 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 -0.6489 -0.0578 -0.5106 0.0018 0.0000 0.0000 0.0446 0.0000 0.0000 0.0075 -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 0.5905 -0.0146 0.5152 0.0062 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 8. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7488 -0.0559 0.3478 -0.0150 0.0000 0.0000 0.0365 0.0000 0.0000 -0.0266 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 0.6931 -0.0128 -0.3657 -0.0094 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0042 0.0085 9. (1.82091) BD ( 2) B 7 - N 12 ( 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 0.0519 -0.0329 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 -0.0040 -0.0024 0.0000 0.0000 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0732 0.0409 -0.8224 -0.0409 0.0000 0.0000 0.0048 0.0000 0.0000 0.0450 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 -0.0298 0.0146 0.7831 -0.0064 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 11. (1.82091) BD ( 2) B 8 - N 10 ( 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 0.0025 0.0614 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 12. (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 -0.7666 -0.0274 0.3066 0.0510 0.0000 0.0000 0.0288 0.0000 0.0000 -0.0349 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 0.7414 -0.0020 -0.2538 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0056 0.0085 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6756 -0.0149 -0.4746 -0.0559 -0.0001 0.0000 0.0413 0.0000 0.0000 0.0183 -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 0.6633 0.0017 0.4174 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0030 -0.0085 14. (1.82091) BD ( 2) B 9 - N 11 ( 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 -0.0544 -0.0285 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 0.0000 0.0046 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1177 -0.0305 -0.8172 -0.0492 0.0000 0.0000 0.0158 0.0000 0.0000 0.0423 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 -0.1509 -0.0127 0.7690 -0.0096 0.0000 0.0000 0.0026 0.0000 0.0000 0.0067 0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0279 -0.0207 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 0.0139 -0.1188 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 0.9933 0.1156 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.92( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0319 -0.0138 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 0.0959 0.0714 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 -0.5968 0.8024 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0040 0.0345 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( 0.16%)p99.99( 99.84%) 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 -0.1098 0.0474 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 0.3965 0.9180 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0047 0.1034 -0.0400 -0.8881 0.0000 0.0000 -0.1016 0.0000 0.0000 -0.4303 -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 0.0000 0.0000 -0.0813 0.9899 -0.0095 0.1153 0.0000 0.0000 -0.0131 0.0001 0.0000 0.0031 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 0.9931 0.1063 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 0.0054 0.0034 -0.0198 -0.0295 0.1701 0.0000 0.0000 -0.0733 0.0000 0.0000 -0.3103 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 0.0573 0.0181 0.0067 0.0021 0.0000 0.0000 0.9715 0.0000 0.0000 -0.2293 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0009 0.0156 0.0077 -0.1345 0.0000 0.0001 0.0776 0.0000 0.0000 0.3290 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0518 -0.6042 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 54. (0.00000) RY*( 9) B 7 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.73%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0323 0.7174 0.0241 0.5336 0.0000 0.0000 0.4235 0.0000 0.0000 0.1272 -0.0480 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0488 -0.5947 -0.0657 0.7996 0.0000 0.0001 0.0039 0.0000 0.0000 -0.0129 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 0.0162 0.0000 -0.5886 0.8069 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0239 -0.1374 0.0177 -0.1022 0.0000 0.0000 0.3054 0.0000 0.0000 0.0917 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 0.0000 0.0000 -0.0344 -0.0109 0.0463 0.0146 0.0000 0.0000 -0.2871 0.0000 0.0000 0.9560 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0062 0.1086 -0.0046 0.0808 0.0000 -0.0002 -0.3237 -0.0001 0.0000 -0.0972 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7952 0.0000 0.4973 0.3470 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.21( 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 -0.0370 -0.8209 0.0160 0.3545 0.0000 0.0000 -0.3219 0.0000 0.0000 0.3031 -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 -0.0325 0.3951 -0.0751 0.9149 0.0000 0.0000 -0.0093 0.0000 0.0000 -0.0098 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 -0.0161 0.0000 0.4045 0.9132 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 0.0054 -0.0273 0.1572 0.0118 -0.0680 0.0000 0.0001 -0.2321 0.0000 0.0000 0.2187 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 0.0001 0.0229 0.0072 0.0529 0.0167 0.0000 0.0000 0.6844 0.0000 0.0001 0.7266 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0071 -0.1243 -0.0031 0.0537 0.0000 -0.0004 0.2461 0.0001 -0.0001 -0.2318 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0025 0.7952 0.0001 -0.5492 0.2572 -0.0001 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0036 -0.8828 0.0015 0.3814 0.0000 0.0000 0.1897 0.0000 0.0000 -0.1787 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.3947 0.0009 0.9136 0.0000 0.0000 -0.0671 0.0000 0.0000 -0.0712 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 0.8798 0.1930 -0.0046 -0.0314 0.0020 0.0135 0.0000 0.0000 -0.2760 0.0000 0.0000 0.2602 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.29%)p 0.01( 0.04%)d17.91( 94.68%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0005 0.1111 -0.0039 -0.9553 0.0000 0.0000 0.0599 0.0000 0.0000 0.2537 -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 0.0009 0.9885 0.0001 0.1150 0.0000 0.0000 -0.0952 0.0000 0.0000 0.0225 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 0.8798 0.1930 0.0006 0.0039 -0.0050 -0.0339 0.0000 0.0000 -0.0873 0.0000 0.0000 -0.3691 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.66%)p 0.54( 7.31%)d 5.78( 79.03%) 95. (0.00001) RY*(10) N 11 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7717 0.0023 0.5738 0.0000 0.0000 -0.2496 0.0000 0.0000 -0.0750 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.5938 0.0008 0.7986 0.0000 0.0000 0.0281 0.0000 0.0000 -0.0937 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 0.8798 0.1931 0.0041 0.0274 0.0030 0.0204 0.0000 0.0000 0.3634 0.0000 0.0000 0.1090 -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( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 104. (0.00001) RY*( 9) N 12 s( 13.30%)p 0.54( 7.23%)d 5.98( 79.47%) 105. (0.00001) RY*(10) N 12 s( 5.24%)p 0.01( 0.03%)d18.07( 94.73%) 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 -0.0154 -0.0114 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 0.6338 -0.0216 0.4714 -0.0161 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0068 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0034 -0.0293 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.1015 -0.0015 0.8724 0.0130 0.0000 0.0000 0.0028 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 0.0176 -0.0076 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7251 0.0247 0.3132 -0.0107 0.0000 0.0000 0.0172 0.0000 0.0000 -0.0162 0.0098 109. (0.01234) BD*( 1) H 4 - N 12 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0237 -0.0176 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 0.7047 0.0105 0.5241 0.0078 0.0000 0.0000 0.0117 0.0000 0.0000 0.0035 -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 -0.0022 0.0191 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 0.0914 -0.0031 -0.7846 0.0267 0.0000 0.0000 0.0054 0.0000 0.0000 0.0230 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0271 0.0117 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 0.8063 0.0120 -0.3482 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 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 -0.6489 -0.0578 -0.5106 0.0018 0.0000 0.0000 0.0446 0.0000 0.0000 0.0075 -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 0.5905 -0.0146 0.5152 0.0062 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 113. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7488 -0.0559 0.3478 -0.0150 0.0000 0.0000 0.0365 0.0000 0.0000 -0.0266 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 0.6931 -0.0128 -0.3657 -0.0094 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0042 0.0085 114. (0.17641) BD*( 2) B 7 - N 12 ( 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 0.0519 -0.0329 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 -0.0040 -0.0024 0.0000 0.0000 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0732 0.0409 -0.8224 -0.0409 0.0000 0.0000 0.0048 0.0000 0.0000 0.0450 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 -0.0298 0.0146 0.7831 -0.0064 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 116. (0.17641) BD*( 2) B 8 - N 10 ( 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 0.0025 0.0614 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0040 -0.0023 0.0000 0.0000 117. (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 -0.7666 -0.0274 0.3066 0.0510 0.0000 0.0000 0.0288 0.0000 0.0000 -0.0349 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 0.7414 -0.0020 -0.2538 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0056 0.0085 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6756 -0.0149 -0.4746 -0.0559 -0.0001 0.0000 0.0413 0.0000 0.0000 0.0183 -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 0.6633 0.0017 0.4174 -0.0158 0.0000 0.0000 0.0066 0.0000 0.0000 0.0030 -0.0085 119. (0.17641) BD*( 2) B 9 - N 11 ( 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 -0.0544 -0.0285 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 0.0000 0.0046 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1177 -0.0305 -0.8172 -0.0492 0.0000 0.0000 0.0158 0.0000 0.0000 0.0423 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 -0.1509 -0.0127 0.7690 -0.0096 0.0000 0.0000 0.0026 0.0000 0.0000 0.0067 0.0085 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 218.1 90.0 215.8 2.3 90.0 42.2 4.1 8. BD ( 1) B 7 - N 12 90.0 335.2 90.0 337.5 2.3 90.0 151.1 4.1 9. BD ( 2) B 7 - N 12 90.0 335.2 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 95.2 90.0 97.5 2.3 90.0 271.1 4.1 11. BD ( 2) B 8 - N 10 90.0 95.2 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 338.1 90.0 335.8 2.3 90.0 162.2 4.1 13. BD ( 1) B 9 - N 11 90.0 215.2 90.0 217.5 2.3 90.0 31.1 4.1 14. BD ( 2) B 9 - N 11 90.0 215.2 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 98.1 90.0 95.8 2.3 90.0 282.2 4.1 114. BD*( 2) B 7 - N 12 90.0 335.2 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 95.2 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 215.2 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 / 76. RY*( 1) N 10 0.70 1.88 0.032 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 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 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 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 12 1.65 1.18 0.039 8. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 12 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.56 0.33 0.100 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.56 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 12. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - N 10 37.56 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /117. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 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 -0.40394 112(v),118(v),76(v),86(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61480 115(v),120(v),118(g),117(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40393 117(v),113(v),86(v),96(v) 4. BD ( 1) H 4 - N 12 1.98495 -0.61481 112(v),118(v),113(g),120(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 120(v),115(v),96(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61481 113(v),117(v),115(g),112(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68869 115(g),109(v),111(g),106(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98438 -0.68872 120(g),111(v),109(g),108(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82091 -0.27139 119(v),72(v),68(v),35(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68872 112(g),107(v),111(g),110(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82091 -0.27140 114(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98438 -0.68870 118(g),111(v),107(g),108(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68872 117(g),109(v),107(g),106(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82091 -0.27140 116(v),62(v),58(v),27(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65247 120(v),115(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),111(v),107(v) 18. CR ( 1) B 9 1.99917 -6.65247 117(v),113(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 57(v),47(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13097 67(v),57(v),118(g),117(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.76233 24. RY*( 3) H 1 0.00001 2.60008 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69912 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87441 32. RY*( 3) H 3 0.00001 2.48799 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 3.01236 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.40702 40. RY*( 3) H 5 0.00001 2.95537 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69913 43. RY*( 2) H 6 0.00039 2.26809 44. RY*( 3) H 6 0.00035 2.51062 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57570 49. RY*( 4) B 7 0.00072 0.92294 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.78016 52. RY*( 7) B 7 0.00012 0.81073 53. RY*( 8) B 7 0.00000 1.14389 54. RY*( 9) B 7 0.00000 2.16862 55. RY*( 10) B 7 0.00001 1.88935 56. RY*( 1) B 8 0.00332 0.91848 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92294 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78015 62. RY*( 7) B 8 0.00012 0.81070 63. RY*( 8) B 8 0.00000 2.16664 64. RY*( 9) B 8 0.00000 1.14392 65. RY*( 10) B 8 0.00001 1.89131 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92291 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78017 72. RY*( 7) B 9 0.00012 0.81070 73. RY*( 8) B 9 0.00000 2.16682 74. RY*( 9) B 9 0.00000 1.14391 75. RY*( 10) B 9 0.00001 1.89111 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 2.12741 79. RY*( 4) N 10 0.00009 1.25288 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43958 83. RY*( 8) N 10 0.00000 1.51109 84. RY*( 9) N 10 0.00001 2.49250 85. RY*( 10) N 10 0.00001 2.22159 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12745 89. RY*( 4) N 11 0.00009 1.25290 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.50316 93. RY*( 8) N 11 0.00000 1.51106 94. RY*( 9) N 11 0.00001 2.42958 95. RY*( 10) N 11 0.00001 2.22090 96. RY*( 1) N 12 0.00156 1.47217 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12748 99. RY*( 4) N 12 0.00009 1.25282 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44279 103. RY*( 8) N 12 0.00000 1.51114 104. RY*( 9) N 12 0.00001 2.48817 105. RY*( 10) N 12 0.00001 2.22261 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 12 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 10 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50518 113. BD*( 1) B 7 - N 12 0.01539 0.50521 114. BD*( 2) B 7 - N 12 0.17641 0.06321 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50522 116. BD*( 2) B 8 - N 10 0.17641 0.06322 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01539 0.50518 118. BD*( 1) B 9 - N 11 0.01539 0.50521 119. BD*( 2) B 9 - N 11 0.17641 0.06321 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50518 ------------------------------- Total Lewis 41.27975 ( 98.2851%) Valence non-Lewis 0.67700 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 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 --- -4.4947 0.0004 0.0008 0.0008 7.0837 9.2341 Low frequencies --- 289.5756 289.7008 404.3392 Diagonal vibrational polarizability: 7.3607297 7.3609396 14.1147117 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 -- 289.5756 289.7008 404.3392 Red. masses -- 2.9243 2.9242 1.9250 Frc consts -- 0.1445 0.1446 0.1854 IR Inten -- 0.0000 0.0000 23.5212 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.69 0.00 0.00 -0.05 0.00 0.00 0.53 2 1 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.16 3 1 0.00 0.00 -0.30 0.00 0.00 0.63 0.00 0.00 0.53 4 1 0.00 0.00 0.27 0.00 0.00 -0.02 0.00 0.00 0.16 5 1 0.00 0.00 -0.39 0.00 0.00 -0.57 0.00 0.00 0.53 6 1 0.00 0.00 -0.12 0.00 0.00 0.24 0.00 0.00 0.16 7 5 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 0.10 8 5 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 0.10 9 5 0.00 0.00 -0.10 0.00 0.00 0.20 0.00 0.00 0.10 10 7 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 -0.13 11 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.13 12 7 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0517 525.1161 710.4260 Red. masses -- 6.4515 6.4515 1.1572 Frc consts -- 1.0479 1.0481 0.3441 IR Inten -- 0.6347 0.6345 0.0004 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.25 0.00 -0.20 0.16 0.00 0.00 0.00 0.07 2 1 -0.11 -0.25 0.00 0.15 -0.26 0.00 0.00 0.00 0.80 3 1 0.20 0.17 0.00 -0.28 0.21 0.00 0.00 0.00 0.06 4 1 -0.26 -0.24 0.00 0.16 -0.10 0.00 0.00 0.00 -0.41 5 1 0.16 0.26 0.00 -0.20 0.25 0.00 0.00 0.00 -0.13 6 1 -0.17 -0.11 0.00 0.29 -0.19 0.00 0.00 0.00 -0.38 7 5 -0.13 0.23 0.00 0.05 0.28 0.00 0.00 0.00 0.05 8 5 0.30 0.19 0.00 0.02 -0.15 0.00 0.00 0.00 -0.03 9 5 0.06 -0.16 0.00 -0.33 0.10 0.00 0.00 0.00 -0.03 10 7 -0.04 0.20 0.00 0.34 -0.08 0.00 0.00 0.00 0.04 11 7 0.16 -0.22 0.00 -0.09 -0.29 0.00 0.00 0.00 -0.07 12 7 -0.31 -0.19 0.00 -0.05 0.18 0.00 0.00 0.00 0.04 7 8 9 A A A Frequencies -- 710.4940 732.5248 864.4549 Red. masses -- 1.1572 1.2623 7.4066 Frc consts -- 0.3442 0.3991 3.2610 IR Inten -- 0.0000 59.8355 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.11 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 -0.02 0.00 0.00 0.56 -0.05 0.41 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 -0.68 0.00 0.00 0.56 -0.33 -0.25 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 0.70 0.00 0.00 0.57 0.38 -0.16 0.00 7 5 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 0.00 8 5 0.00 0.00 -0.05 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.37 -0.16 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.40 0.00 12 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.32 -0.24 0.00 10 11 12 A A A Frequencies -- 927.5070 927.5243 936.9042 Red. masses -- 1.4801 1.4801 1.4555 Frc consts -- 0.7502 0.7502 0.7528 IR Inten -- 0.0000 0.0003 236.2232 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.59 0.00 0.00 -0.50 0.00 0.00 0.49 2 1 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 0.73 0.00 0.00 -0.26 0.00 0.00 0.49 4 1 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.28 5 1 0.00 0.00 -0.14 0.00 0.00 0.76 0.00 0.00 0.49 6 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.28 7 5 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 -0.10 9 5 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 11 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.5287 944.5499 944.9455 Red. masses -- 1.6460 1.6462 5.7220 Frc consts -- 0.8652 0.8654 3.0103 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.26 0.00 0.28 -0.51 0.00 -0.34 -0.24 0.00 2 1 0.15 -0.07 0.00 0.29 0.07 0.00 0.00 -0.01 0.00 3 1 0.29 0.64 0.00 -0.10 0.11 0.00 0.39 -0.16 0.00 4 1 -0.17 0.10 0.00 0.11 -0.25 0.00 0.01 0.01 0.00 5 1 0.31 -0.09 0.00 0.63 0.13 0.00 -0.06 0.41 0.00 6 1 0.14 0.29 0.00 -0.08 0.06 0.00 -0.01 0.00 0.00 7 5 0.06 -0.11 0.00 0.09 0.07 0.00 -0.05 0.39 0.00 8 5 -0.12 -0.01 0.00 -0.01 -0.12 0.00 -0.32 -0.23 0.00 9 5 0.05 0.10 0.00 -0.11 0.06 0.00 0.37 -0.16 0.00 10 7 0.03 0.04 0.00 -0.08 0.04 0.00 0.01 0.00 0.00 11 7 0.03 -0.08 0.00 0.04 0.04 0.00 0.00 0.01 0.00 12 7 -0.07 -0.02 0.00 -0.02 -0.06 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1051.8765 1080.6824 1080.7066 Red. masses -- 1.0306 1.2599 1.2598 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.2004 0.1995 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.39 0.00 0.24 -0.37 0.00 -0.19 0.19 0.00 2 1 0.30 0.03 0.00 0.01 -0.04 0.00 0.61 0.07 0.00 3 1 -0.20 -0.45 0.00 -0.16 -0.42 0.00 -0.14 -0.21 0.00 4 1 -0.18 0.24 0.00 -0.33 0.41 0.00 0.16 -0.27 0.00 5 1 0.49 0.06 0.00 0.00 -0.05 0.00 -0.51 -0.06 0.00 6 1 -0.12 -0.28 0.00 0.23 0.49 0.00 0.09 0.29 0.00 7 5 -0.01 0.00 0.00 0.01 -0.05 0.00 -0.02 0.00 0.00 8 5 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.04 -0.02 0.00 9 5 0.00 0.01 0.00 0.02 -0.03 0.00 -0.05 0.01 0.00 10 7 -0.01 -0.02 0.00 0.05 0.07 0.00 -0.01 0.06 0.00 11 7 0.02 0.00 0.00 0.01 -0.04 0.00 0.09 0.01 0.00 12 7 -0.01 0.02 0.00 -0.06 0.05 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 1245.3093 1314.1135 1400.1489 Red. masses -- 4.3225 1.4705 1.9483 Frc consts -- 3.9495 1.4961 2.2504 IR Inten -- 0.0000 0.0000 10.9734 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.15 0.20 0.00 0.01 0.15 0.00 2 1 -0.38 -0.04 0.00 -0.51 -0.06 0.00 0.43 0.11 0.00 3 1 -0.11 -0.26 0.00 -0.10 -0.22 0.00 0.20 0.40 0.00 4 1 0.23 -0.31 0.00 0.31 -0.41 0.00 -0.02 0.17 0.00 5 1 0.28 0.03 0.00 0.24 0.03 0.00 0.32 0.11 0.00 6 1 0.15 0.35 0.00 0.20 0.47 0.00 0.26 0.53 0.00 7 5 -0.29 -0.03 0.00 0.01 0.00 0.00 -0.15 0.04 0.00 8 5 0.17 -0.23 0.00 -0.01 0.01 0.00 0.09 0.00 0.00 9 5 0.11 0.26 0.00 -0.01 -0.01 0.00 -0.06 -0.19 0.00 10 7 0.06 0.13 0.00 -0.04 -0.10 0.00 -0.01 -0.07 0.00 11 7 -0.15 -0.02 0.00 0.11 0.01 0.00 -0.06 0.05 0.00 12 7 0.09 -0.12 0.00 -0.06 0.09 0.00 0.07 0.03 0.00 22 23 24 A A A Frequencies -- 1400.1905 1492.2470 1492.2550 Red. masses -- 1.9481 4.2291 4.2296 Frc consts -- 2.2502 5.5485 5.5493 IR Inten -- 10.9258 493.9438 493.9551 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.35 0.00 0.04 0.21 0.00 0.21 -0.09 0.00 2 1 0.43 -0.01 0.00 0.60 0.08 0.00 0.08 -0.08 0.00 3 1 0.04 -0.16 0.00 0.13 -0.16 0.00 -0.16 -0.18 0.00 4 1 0.37 -0.46 0.00 0.16 -0.33 0.00 -0.33 0.36 0.00 5 1 0.33 -0.04 0.00 -0.24 -0.05 0.00 -0.05 0.19 0.00 6 1 0.01 -0.19 0.00 0.02 0.25 0.00 0.25 0.50 0.00 7 5 -0.13 -0.07 0.00 0.26 0.01 0.00 0.01 0.17 0.00 8 5 -0.10 0.17 0.00 0.20 -0.04 0.00 -0.04 0.23 0.00 9 5 0.09 0.02 0.00 0.19 0.03 0.00 0.03 0.25 0.00 10 7 0.08 -0.01 0.00 -0.12 -0.07 0.00 -0.07 -0.25 0.00 11 7 -0.04 -0.06 0.00 -0.28 -0.02 0.00 -0.02 -0.10 0.00 12 7 -0.03 0.07 0.00 -0.16 0.09 0.00 0.09 -0.22 0.00 25 26 27 A A A Frequencies -- 2641.1265 2641.1709 2651.0625 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5155 4.5157 4.5588 IR Inten -- 283.5541 283.5569 0.0028 Atom AN X Y Z X Y Z X Y Z 1 1 0.51 0.38 0.00 0.40 0.30 0.00 -0.46 -0.34 0.00 2 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.69 -0.30 0.00 -0.28 0.12 0.00 0.53 -0.23 0.00 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 5 1 0.01 -0.11 0.00 -0.09 0.80 0.00 -0.07 0.57 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.00 0.01 0.00 0.01 -0.08 0.00 0.01 -0.06 0.00 8 5 -0.05 -0.04 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 9 5 -0.07 0.03 0.00 0.03 -0.01 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 -- 3641.4129 3643.2129 3643.2703 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4126 8.4156 8.4158 IR Inten -- 0.0176 39.7122 39.7007 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 -0.06 0.56 0.00 0.01 -0.05 0.00 -0.10 0.82 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.47 -0.35 0.00 0.55 0.41 0.00 0.35 0.26 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.54 -0.23 0.00 0.67 -0.29 0.00 -0.32 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 -0.04 0.02 0.00 -0.05 0.02 0.00 0.02 -0.01 0.00 11 7 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 12 7 0.03 0.03 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55721 342.56119 685.11839 X 0.99989 0.01463 0.00000 Y -0.01463 0.99989 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 245811.2 (Joules/Mol) 58.75029 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.63 416.81 581.75 755.43 755.52 (Kelvin) 1022.14 1022.24 1053.94 1243.76 1334.47 1334.50 1347.99 1358.96 1358.99 1359.56 1513.41 1554.86 1554.89 1791.72 1890.71 2014.50 2014.56 2147.01 2147.02 3799.99 3800.05 3814.28 5239.17 5241.76 5241.85 Zero-point correction= 0.093625 (Hartree/Particle) Thermal correction to Energy= 0.098835 Thermal correction to Enthalpy= 0.099779 Thermal correction to Gibbs Free Energy= 0.065499 Sum of electronic and zero-point Energies= -242.590975 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.619101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 72.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.242 14.481 7.167 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.745923D-30 -30.127306 -69.370686 Total V=0 0.864782D+13 12.936907 29.788328 Vib (Bot) 0.256077D-42 -42.591630 -98.070852 Vib (Bot) 1 0.660544D+00 -0.180098 -0.414691 Vib (Bot) 2 0.660214D+00 -0.180315 -0.415191 Vib (Bot) 3 0.439405D+00 -0.357135 -0.822335 Vib (Bot) 4 0.305998D+00 -0.514281 -1.184176 Vib (Bot) 5 0.305943D+00 -0.514360 -1.184358 Vib (V=0) 0.296881D+01 0.472583 1.088163 Vib (V=0) 1 0.132844D+01 0.123343 0.284008 Vib (V=0) 2 0.132818D+01 0.123257 0.283810 Vib (V=0) 3 0.116564D+01 0.066564 0.153270 Vib (V=0) 4 0.108620D+01 0.035911 0.082689 Vib (V=0) 5 0.108617D+01 0.035900 0.082662 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 -0.000069644 -0.000049459 0.000000096 2 1 -0.000001870 0.000033722 -0.000001882 3 1 0.000075737 -0.000035372 -0.000000581 4 1 -0.000028865 -0.000018004 -0.000000770 5 1 -0.000007916 0.000082787 0.000000471 6 1 0.000031338 -0.000016975 0.000000584 7 5 0.000013665 -0.000201767 0.000000030 8 5 0.000165068 0.000112510 -0.000001282 9 5 -0.000175628 0.000094855 -0.000002187 10 7 -0.000005274 0.000026363 -0.000002499 11 7 -0.000010972 -0.000023493 0.000005991 12 7 0.000014361 -0.000005168 0.000002028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201767 RMS 0.000063923 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 --- 0.00862 0.00862 0.01375 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04723 0.04724 0.05460 Eigenvalues --- 0.05460 0.08140 0.08141 0.13847 0.16581 Eigenvalues --- 0.16583 0.17010 0.17468 0.22396 0.32881 Eigenvalues --- 0.32883 0.60006 0.60009 0.71561 0.74222 Eigenvalues --- 0.99816 0.99822 1.15129 1.15137 1.15374 Angle between quadratic step and forces= 29.03 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 0.000011 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02524 -0.00007 0.00000 -0.00007 -0.00007 -4.02531 Y1 -2.96608 -0.00005 0.00000 0.00001 0.00001 -2.96607 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50834 0.00000 0.00000 0.00003 0.00003 0.50836 Y2 -4.54332 0.00003 0.00000 0.00010 0.00010 -4.54322 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58133 0.00008 0.00000 0.00005 0.00005 4.58138 Y3 -2.00294 -0.00004 0.00000 -0.00004 -0.00004 -2.00298 Z3 0.00019 0.00000 0.00000 -0.00015 -0.00013 0.00006 X4 3.68047 -0.00003 0.00000 -0.00014 -0.00014 3.68032 Y4 2.71192 -0.00002 0.00000 -0.00004 -0.00004 2.71188 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55608 -0.00001 0.00000 0.00003 0.00004 -0.55604 Y5 4.96900 0.00008 0.00000 0.00007 0.00007 4.96907 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18883 0.00003 0.00000 0.00009 0.00009 -4.18874 Y6 1.83141 -0.00002 0.00000 -0.00010 -0.00009 1.83132 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30491 0.00001 0.00000 0.00002 0.00002 -0.30488 Y7 2.72491 -0.00020 0.00000 -0.00030 -0.00030 2.72461 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 -2.20740 0.00017 0.00000 0.00026 0.00026 -2.20714 Y8 -1.62651 0.00011 0.00000 0.00018 0.00018 -1.62633 Z8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X9 2.51231 -0.00018 0.00000 -0.00027 -0.00027 2.51204 Y9 -1.09841 0.00009 0.00000 0.00014 0.00014 -1.09828 Z9 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X10 -2.44050 -0.00001 0.00000 0.00005 0.00005 -2.44045 Y10 1.06697 0.00003 0.00000 0.00002 0.00002 1.06699 Z10 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X11 0.29621 -0.00001 0.00000 -0.00001 -0.00001 0.29620 Y11 -2.64699 -0.00002 0.00000 0.00001 0.00001 -2.64698 Z11 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 X12 2.14428 0.00001 0.00000 -0.00004 -0.00004 2.14424 Y12 1.58004 -0.00001 0.00000 -0.00004 -0.00004 1.57999 Z12 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.071121D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RB3LYP|6-31G(d,p)|B3H6N3|NT814|03- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity i ntegral=grid=ultrafine||Borazene 6-3IG/B3LYP: Frequency and MOs||0,1|H ,-2.130066,-1.569581,0.000021|H,0.269001,-2.404221,0.000022|H,2.424337 ,-1.059909,0.000102|H,1.947619,1.435088,0.000021|H,-0.294264,2.629482, -0.000047|H,-2.216634,0.969143,0.000019|B,-0.161349,1.44196,-0.000015| B,-1.168106,-0.860711,0.000004|B,1.329457,-0.581256,0.000024|N,-1.2914 55,0.564615,0.000026|N,0.15675,-1.400729,-0.000044|N,1.134703,0.836119 ,-0.000012||Version=EM64W-G09RevD.01|State=1-A|HF=-242.6845995|RMSD=8. 088e-009|RMSF=6.392e-005|ZeroPoint=0.0936246|Thermal=0.0988347|Dipole= -0.0000151,-0.0000067,0.0000484|DipoleDeriv=-0.2816316,-0.1112282,-0.0 000002,-0.1112404,-0.2126589,0.0000034,0.000003,-0.0000011,-0.1248892, 0.1813502,0.006032,-0.0000011,0.0060549,0.1279272,0.0000061,-0.0000059 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Job cpu time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:14:47 2018.